Theochem - User contributions [en]

Groupmeeting

2026-02-20T20:30:17Z

Gerritg: /* Schedule */

== Schedule ==

12.30 -- 13.15 23 February | Marijn Favier

<pre>
HG01.028 - Feb 23 - Marijn Favier
HG01.028 - Mar 2
HG01.028 - Mar 9
HG01.028 - Mar 16
HG01.028 - Mar 23
HG01.028 - Mar 30
HG01.028 - Apr 13
HG01.028 - Apr 20
HG01.028 - May 4
HG01.028 - May 11
HG01.028 - May 18
HG01.028 - Jun 1
HG01.028 - Jun 8

HG00.616 - Jun 15
HG00.616 - Jun 22
HG00.616 - Jun 29
HG00.616 - Jul 6
</pre>

== Group meeting schedule Theoretical and Computational Chemistry ==

{| class="wikitable"
! Name !! from !! date !! time !! location || title
|-
| Nikhila Chandran || TCC || Monday, Dec-08-2025 || 12:30 || HG01.029 || Collision induced absorption
|-
| Karl Horn || TU Dortmund || Monday, Nov-24-2025 || 12:30 || HG00.622 || Feshbach resonances and more in cold collisions between atoms and molecules
|-
| Roel van de Ven || TCC || Monday, Nov-17-2025 || 12:30 || HG01.029 || Finding a needle in a needlestack: interpreting vibrational spectra: the MD-SPEARCH method
|-
| Joseph Salaris || TCC || Monday, Nov-10-2025 || 12:30 || HG01.029 || Implementing Binding Energy Distributions in Astrochemical Rate Equations
|-
| Hubert Jozwiak || TCC || Monday, Nov-03-2025 || 12:30 || HG00.065
|-
| Chiara Picarelli || Milan || Monday, Oct-13-2025 || 12:30 || HG00.065
|-
| Marius Gerlach || HFML-FELIX || Monday, Sep-29-2025 || 12:30 || HG00.065 || Leak-out spectroscopy of Renner-Teller distorted HNCS+
|-
| Hanwei Yang || TCC || Monday, Sep-15-2025 || 12:30 || HG00.065 ||
|-
| Jelena Boskovic || TCC || Monday, May-26-2025 || 12:30 || HG01.029 || Uncovering Non-LTE Processes in Star- and Planet-Forming Regions: Calculating CO₂-He Rovibrational Rates
|-
| Etienne Walraven || TCC || Monday, May-12-2025 || 12:30 || HG01.029 || Dipole-dipole: the spin-off -- Hyperfine van der Waals repulsion between open-shell polar molecules
|-
| Saba Ghasemlou || TCC || Tuesday, Apr-29-2025 || 11:00 || HG01.029 ||
|-
| Kevin Perez || TCC || Monday, Apr-28-2025 || 12:30 || HG01.029 ||
|-
| Carlo Saporiti || Milan || Tuesday, Apr-22-2025 || 12:30 || HG01.029 ||
|-
| Kang Feng || Southern University of Science and Technology, China || Thursday, April-17-2025 || 14:00 || Online || Constructing Initial Wave Packets for Low Collision Energies in a Time-Dependent Method for Elastic and Inelastic Scattering
|-
| Ad van der Avoird || TCC || Monday, Mar-31-2025 || 12:30 || HG01.029 || Quantum tunneling in Van der Waals and hydrogen bonded dimers
|-
| Tom Speelman || TCC || Monday, Mar-24-2025 || 12:30 || HG01.029 ||
|-
| Hanwei Yang || Peking University || Monday, Mar-17-2025 || 10:00 || Zoom ||
|-
| Roel van de Ven || TCC || Monday, Mar-10-2025 || 12:30 || HG01.029 || Finding a needle in a needlestack: Leveraging vibrational spectra and machine learning to guide conformational search
|-
| Dipanshu Kumar || TCC || Monday, Feb-24-2025 || 12:30 || HG01.029 || Computational route for early detection of hemoglobin disorders
|-
| Jan Meisner || HHU Dusseldorf || Tuesday, Feb-18-2025 || 14:30 || Mercator ||
|-
| Joseph Salaris || TCC || Monday, Feb-10-2025 || 12:30 || HG01.029 || Astrochemical Kinetic Monte Carlo Modeling of Ammonium Salts
|-
| Nikhila Chandran || TCC || Monday, Feb-03-2025 || 12:30 || HG01.029 ||
|-
| Herma Cuppen || TCC || Monday, Jan-27-2025 || 12:30 || HG01.029 ||
|-
| Tom Speelman || TCC || Monday, Dec-09-2024 || 12:30 || HG00.308 ||
|-
| Dipanshu Kumar || TCC || Tuesday, Nov-26-2024 || 12:30 || HG00.308 || Practice for CHAINS -- Adsorption of ethanol in H-ZSM-5
|-
| Thomas thevenet || Sorbonne || Tuesday, Nov-26-2024 || 12:30 || HG00.308 || Super Acid Chemistry in Icy Giants' Interiors
|-
| Hubert Jozwiak || Torun || Monday, Nov-18-2024 || 12:45 || HG00.308 || Collisions of simple molecules for fundamental studies
|-
| Carlo Saporiti || Milan || Monday, Nov-11-2024 || 12:45 || HG00.308 ||
|-
| Hannes Jónsson || Iceland || Tuesday, Nov-05-2024 || 13:30 || Mercator 3 ||
|-
| Etienne Walraven || TCC || Monday, Sep-30-2024 || 12:45 || HG00.308 || Colliding Ammonia: a dipole-dipole story, Or is it...?
|-
| Gilles de Wijs || TCC || Monday, Sep-23-2024 || 12:45 || HG00.308 ||
|-
| Nikhila Chandran || TCC || Monday, Sep-16-2024 || 12:45 || HG00.308 || Collision induced absorption spectra for interacting pairs of heteroatoms
|-
| Roel van de Ven || TCC || Thursday, Sep-05-2024 || 11:00 || Transitorium 1.018 || Finding a needle in a needlestack: Leveraging vibrational spectra and machine learning to guide conformational search
|-
| Tobias Dijkhuis || TCC || Thursday, July-04-2024 || 11:00 || HG || Accurate and Efficient Crystal Structure Prediction using Bayesian Optimization
|-
| Gilles de Wijs || TCC || Thursday, June-27-2024 || 11:00 || HG01.029 ||
|-
| Dipanshu Kumar || TCC || Thursday, June-20-2024 || 11:00 || HG01.029 || The fate of the hesitating proton: Ethanol Adsorption in H-MFI
|-
| Ad van der Avoird || TCC || Thursday, June-13-2024 || 11:00 || HG01.029 || Para-ortho H2 conversion by collisions with O2 and NO
|-
| Joseph Salaris || TCC || Thursday, June-06-2024 || 11:00 || HG00.065 || Project update: development of grid KMC model
|-
| Jesse Voorhorst || Deventer || Thursday, May-23-2024 || 11:00 || HG00.065 ||
|-
| Tom Speelman || TCC || Thursday, May-16-2024 || 11:00 || HG00.065 || Spin-Orbit Coupled Calculation of NMR Shieldings
|-
| Marlene Bosquez || Budapest || Thursday, April-25-2024 || 11:00 || HG00.065 || Raman spectroscopy of thymine and uracil
|-
| Tijs Karman || RU || Thursday, April-18-2024 || 11:00 || HG00.304 || BEC of dipolar molecules
|-
| Jasper v/d Kraats || TU/e || Thursday, April-11-2024 || 11:00 || HG00.304 || Non-equilibrium correlation dynamics in the unitary Bose gas
|-
| Etienne Walraven || TCC || Tuesday, April-02-2024 || 11:00 || HG00.023 || Ultracold molecules: how not to lose them -- A step towards larger molecular quantum computers
|-
| Herma Cuppen || TCC || Tuesday, March-26-2024 || 11:00 || HG01.029 ||
|-
| Yuly Chamorro Mena || Groningen || Tuesday, March-19-2024 || 11:00 || HG01.029 ||
|-
| Roel van de Ven || TCC || Tuesday, March-05-2024 || 11:00 || HG01.029 || Building blocks for accelerating conformational search using vibrational spectra and machine learning
|-
| Etienne Walraven || TCC || Tuesday, February-20-2024 || 11:00 || HG01.029 || Rotational Repulsion: Rotational state dependence of interactions between polar molecules
|-
| Hashem Jabor || TCC || Tuesday, February-13-2024 || 11:00 || HG00.308 ||
|-
| Sasha Kiuberis || TCC || Tuesday, February-06-2024 || 11:00 || HG00.308 ||
|-
| Joseph Salaris || TCC || Tuesday, December-12-2023 || 11:00 || Mercator 3, 03.057 || ERS Ice Age modeling project
|-
| Zeno van den Heuvel || TCC || Tuesday, December-05-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Kevin Pérez || TCC || Tuesday, November-21-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Nikhila Chandran || TCC || Tuesday, November-14-2023 || 11:00 || Mercator 3, 03.057 || Comprehensive calculation of collision induced absorption spectra for HITRAN database
|-
| Tobias Dijkhuis || TCC || Tuesday, November-07-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Dian Schrauwen || TCC || Tuesday, October-31-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Dipanshu Kumar || TCC || Tuesday, October-24-2023 || 11:00 || Mercator 3, 03.057 || Revealing the unique role of water in the formation of benzothiazoles
|-
| Marijn Man || TCC || Tuesday, October-03-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Tom Speelman || TCC || Tuesday, July-04-2023 || 11:00 || HG00.506 || Double-edged approach to Ab Initio Solid-state NMR Shieldings
|-
| Dian Schrauwen || TCC || Tuesday, June-20-2023 || 11:00 || HG00.506 || On-resonance infrared irradiation of interstellar ice analogues
|-
| Gerrit C. Groenenboom || TCC || Tuesday, June-13-2023 || 11:00 || HG00.506 || Diabatic states for CCH+
|-
| Kevin Perez Alvarez || Groningen || MONDAY, June-12-2023 || 13:30 || HG02.032 || Radiative Association of Diatomic Molecules: in the Interstellar Medium
|-
| Roel van de Ven || TCC || Tuesday, June-06-2023 || 11:00 || HG00.506 || Building blocks for accelerating conformational search using vibrational spectra
|-
| Joseph Salaris || TCC || Tuesday, May-30-2023 || 11:00 || HG00.310 || Kinetic Monte Carlo (KMC) simulation of interstellar ice layers
|-
| Brian Ferrari || Leiden || Tuesday, May-23-2023 || 11:00 || HG00.303 || Floating in Space: How to Treat the Weak Interaction between CO Molecules in Interstellar Ices
|-
| Bernd Ensing || UvA || Wednesday, May-17-2023 || 10:15 || HG00.514 || Chemical data science entering the fifth paradigm of scientific discoveryspectroscopy in thermotropic Liquid Crystals
|-
| Balakrishnan Naduvalath || University of Nevada || Monday, May-15-2023 || 11:00 || HG00.303 || Chemistry in the Extreme Quantum Regime
|-
| Laura Cattaneo || Max-Planck-Institut,Heidelberg || Thursday, May-11-2023 || 16:30 || HG00.310 || THz spectroscopy in thermotropic Liquid Crystals
|-
| Daniel Stuefer || TCC || Tuesday, May-9-2023 || 11:00 || HG00.506 ||
|-
| Etienne Walraven || TCC || Tuesday, April-11-2023 || 11:00 || HG00.506 || How to become the chosen one: Deterministic tweezer loading of ultracold molecules
|-
| Dipanshu Kumar || TCC || Tuesday, March-21-2023 || 11:00 || HG02.028 || Hybrid QM:QM methods for adsorption of ethanol in H-MFI
|-
| Jacqueline Zeitler || TCC || Tuesday, March-14-2023 || 11:00 || HG02.028 || tba
|-
| Kim Steenbakkers || TCC || Tuesday, March-7-2023 || 11:00 || HG02.028 || The rare-gas effect on Renner-Teller molecules
|-
| Tijs Karman || TCC || Tuesday, February-28-2023 || 11:00 || HG02.028 || Thermalization
|-
| Ad van der Avoird || TCC || Tuesday, February-14-2023 || 11:00 || HG02.028 || Rovibrational transition rates in molecular collisions for astrophysical modeling
|-
| Gilles de Wijs || TCC || Tuesday, February-07-2023 || 11:00 || HG02.028 || Progress report on GIPAW NMR shielding with spin-orbit
|-
| Aleksandra Kiuberis || Groningen || Thursday, December-08-2022 || 11:00 || Zoom || Theoretical study of exotic molecules
|-
| Dipanshu Kumar || TCC || Thursday, November-24-2022 || 11:00 || HG00.506 || Understanding the mechanism of water catalyzed reactions of 2-Methylbenzothiazole using metadynamics
|-
| Amjad Sharafeddien || TCC || Thursday, November-17-2022 || 11:00 || HG00.506 || Field control of molecular collisions
|-
| Ahmad Adam || Wuppertal || Thursday, November-10-2022 || 11:00 || zoom || The Internal Motion of a Free Radical: A Variational Approach
|-
| Nicolo' Villa || Polimi Milano || Thursday, November-03-2022 || 11:00 || HG00.506 || Modelling the adsorption of organic friction modifiers on steel surfaces
|-
| Roel van de Ven || TCC || Thursday, October-27-2022 || 11:00 || HG00.506 || Accelerating the conformational search by combining neural networks and vibrational spectroscopy
|-
| Kim Steenbakkers || FELIX+TCC || Thursday, October-20-2022 || 11:00 || HG00.506 || Probing covalent binding of noble gases: Proof of principle study with ArOH+
|-
| Carlos Rocha || Leiden || Thursday, October-06-2022 || 11:00 || HG00.506 and Zoom || Potential energy surfaces of astrochemically relevant molecules: a short story in several acts
|-
| Tom Speelman || TCC || Thursday, September-29-2022 || 11:00 || HG00.506 || Molecular Dynamics of CO2, H2O and H2 in Mg-MOF74
|-
| Marijn Man|| TCC || Thursday, September-1-2022 || 11:00 || HG03.085 and Zoom || Practice for CHAINS -- short talk
|-
| Jop Wolffs || TCC || Tuesday, July-12-2022 || 15:00 || HG03.054 and Zoom || A DFT study of the magneto-elastic and magnetocaloric properties of new candidate materials for room temperature refrigeration
|-
| Gilles A. de Wijs || TCC || Tuesday, July-05-2022 || 11:00 || HG02.053 and Zoom || Developments concerning NMR parameters: testing and application
|-
| Lele Fang || TCC || Tuesday, June-28-2022 || 11:00 || HG02.053 and Zoom || Investigation of anion mobility in YOH with computational first-principles methods
|-
| Daria Galimberti || TCC || Tuesday, June-21-2022 || 11:00 || HG03.085 and Zoom || Vibrational Circular Dichroism from DFT-MD simulations
|-
| Bas van Beek || VU || Tuesday, June-14-2022 || 11:00 || Zoom || CAT: A Compound Attachment Tool for the construction of composite organic-inorganic chemical species
|-
| Dipanshu Kumar || TCC || Tuesday, June-07-2022 || 11:00 || HG03.085 and Zoom || Hybrid QM:QM methods for adsorption of ethanol in H-MFI
|-
| Prof. Gerrit Groenenboom || TCC || Tuesday, May-31-2022 || 11:00 || HG03.085 and Zoom || Computing intensities in Renner-Teller spectra
|-
| Pascal Vermeeren || VU || Tuesday, May-24-2022 || 11:00 || Zoom || Iminium Catalysis and the Story of Asynchronicity
|-
| Tijs Karman || TCC || Tuesday, May-10-2022 || 11:00 || HG03.085 and zoom || Improv
|-
| Bauke Smits || Leiden || Tuesday, April-26-2022 || 11:00 || Zoom || Accurate Description of the Quantum Dynamical Surface Temperature Effects on the Dissociative Chemisorption of H2 from Cu(111)
|-
| Malek Ben Khalifa || KU Leuven || Tuesday, April-05-2022 || 11:00 || Zoom || Inelastic scattering of interstellar Methyl isocyanide (CH3NC) by Helium : Cross-sections and rate coefficients for A− and E−CH3NC-He
|-
| Gijs Schaftenaar || TCC || Tuesday, March-29-2022 || 11:00 || Zoom || tba
|-
| Erwan Privat || TCC || Tuesday, March-22-2022 || 11:00 || Zoom || tba
|-
| Marijn Man || TCC || Tuesday, March-8-2022 || 11:00 || Zoom || tba
|-
| Prof. Herma Cuppen || TCC || Tuesday, February-22-2022 || 11:00 || Zoom || tba
|-
| Alberto Pérez de Alba Ortíz || Utrecht || Tuesday, February-15-2022 || 11:00 || Zoom || Traversing the free-energy pathways of intricate biomolecular processes
|-
| Etienne Walraven || TCC || Tuesday, February-8-2022 || 11:00 || Zoom || Nuclear tunneling events in low-temperature glasses
|-
| Ad van der Avoird || TCC || Tuesday, February-1-2022 || 11:00 || Zoom || The ammonia dimer story
|-
| Bernadette Mohr || UvA || Tuesday, December-14-2021 || 11:00 || Zoom || Rational discovery of cardiolipin-selective small molecules by coarse-grained high-throughput simulations
|-
| Saba Ghasemlou || TCC || Tuesday, November-23-2021 || 11:00 || Zoom || tba
|-
| Maximilian Menger || Groningen || Tuesday, November-16-2021 || 11:00 || Zoom || Non-adiabatic Molecular Dynamics: A data-driven approach
|-
| Prof. Herma Cuppen || TCC || Tuesday, November-02-2021 || 11:00 || Zoom || Energy dissipation and restructuring in interstellar ice
|-
| Jesús Pérez Ríos || Fritz Haber || Tuesday, October-26-2021 || 11:00 || Zoom || Few-body processes in atom-ion hybrid systems
|-
| Dipanshu Kumar || TCC || Tuesday, October-19-2021 || 11:00 || Zoom || Energy transfer in formaldehyde-graphene collision
|-
| Alice Cuzzocrea || Twente || Tuesday, October-05-2021 || 11:00 || Zoom || Modeling photo-excitations with quantum Monte Carlo
|-
| Prof. Gerrit Groenenboom || TCC || Tuesday, September-28-2021 || 11:00 || Zoom || Anharmonic vibrations
|-
| Caroline Stadler || TCC || Tuesday, July-27-2021 || 11:00 || Zoom || The gas-grain modelling of the chemical evolution of molecular clouds as a function of metallicity
|-
| Flavio Siro Brigiano || VU Brussel || Tuesday, July-22-2021 || 11:00 || Zoom || Reactivity at aqueous interfaces by enhanced sampling MD simulations
|-
| MSc Saba Ghasemlou || TCC || Tuesday, July-13-2021 || 11:00 || Zoom || Simulation of the phase transition in DL-methionine
|-
| Erwan Privat || TCC || Tuesday, July-06-2021 || 11:00 || Zoom || Quantum dynamics of the oxygen isotopic exchange: lifetimes of metastable states of the ozone intermediate complex
|-
| Fabian Berger || HU Berlin || Tuesday, June-29-2021 || 11:00 || Zoom || MD Simulations with Chemical Accuracy - Adsorption in Zeolites
|-
| Daria Galimberti || TCC || Tuesday, June-22-2021 || 11:00 || Zoom || Vibrational specrtra from MD simulations: strengths and weaknesses
|-
| Lieke Geessinck || TCC || Tuesday, June-15-2021 || 11:00 || Zoom || Potential energy surfaces of the tagged Renner Teller ion C2H+
|-
| Mattew D. Frye || Durham University || Tuesday, June-08-2021 || 11:00 || Zoom || tba
|-
| Prof. Herma Cuppen || TCC || Tuesday, June-01-2021 || 11:00 || Zoom || tba
|-
| MSc Kim Steenbakkers || FELIX+TCC || Tuesday, May-25-2021 || 11:00 || Zoom || Elucidation of Renner-Teller and spin-orbit splitting patterns for Ne-C2H+ weakly bound complex
|-
|}

== History, 2011-2016 ==
[http://www.theochem.ru.nl/meeting.html Meetings 2011-2016]

Groupmeeting

2026-02-20T20:30:01Z

Gerritg: /* Schedule */

== Schedule ==

12.30 -- 13.15 23 February | Marijn Favier

<pre>
HG01.028 - Feb 23 Marijn Favier
HG01.028 - Mar 2
HG01.028 - Mar 9
HG01.028 - Mar 16
HG01.028 - Mar 23
HG01.028 - Mar 30
HG01.028 - Apr 13
HG01.028 - Apr 20
HG01.028 - May 4
HG01.028 - May 11
HG01.028 - May 18
HG01.028 - Jun 1
HG01.028 - Jun 8

HG00.616 - Jun 15
HG00.616 - Jun 22
HG00.616 - Jun 29
HG00.616 - Jul 6
</pre>

== Group meeting schedule Theoretical and Computational Chemistry ==

{| class="wikitable"
! Name !! from !! date !! time !! location || title
|-
| Nikhila Chandran || TCC || Monday, Dec-08-2025 || 12:30 || HG01.029 || Collision induced absorption
|-
| Karl Horn || TU Dortmund || Monday, Nov-24-2025 || 12:30 || HG00.622 || Feshbach resonances and more in cold collisions between atoms and molecules
|-
| Roel van de Ven || TCC || Monday, Nov-17-2025 || 12:30 || HG01.029 || Finding a needle in a needlestack: interpreting vibrational spectra: the MD-SPEARCH method
|-
| Joseph Salaris || TCC || Monday, Nov-10-2025 || 12:30 || HG01.029 || Implementing Binding Energy Distributions in Astrochemical Rate Equations
|-
| Hubert Jozwiak || TCC || Monday, Nov-03-2025 || 12:30 || HG00.065
|-
| Chiara Picarelli || Milan || Monday, Oct-13-2025 || 12:30 || HG00.065
|-
| Marius Gerlach || HFML-FELIX || Monday, Sep-29-2025 || 12:30 || HG00.065 || Leak-out spectroscopy of Renner-Teller distorted HNCS+
|-
| Hanwei Yang || TCC || Monday, Sep-15-2025 || 12:30 || HG00.065 ||
|-
| Jelena Boskovic || TCC || Monday, May-26-2025 || 12:30 || HG01.029 || Uncovering Non-LTE Processes in Star- and Planet-Forming Regions: Calculating CO₂-He Rovibrational Rates
|-
| Etienne Walraven || TCC || Monday, May-12-2025 || 12:30 || HG01.029 || Dipole-dipole: the spin-off -- Hyperfine van der Waals repulsion between open-shell polar molecules
|-
| Saba Ghasemlou || TCC || Tuesday, Apr-29-2025 || 11:00 || HG01.029 ||
|-
| Kevin Perez || TCC || Monday, Apr-28-2025 || 12:30 || HG01.029 ||
|-
| Carlo Saporiti || Milan || Tuesday, Apr-22-2025 || 12:30 || HG01.029 ||
|-
| Kang Feng || Southern University of Science and Technology, China || Thursday, April-17-2025 || 14:00 || Online || Constructing Initial Wave Packets for Low Collision Energies in a Time-Dependent Method for Elastic and Inelastic Scattering
|-
| Ad van der Avoird || TCC || Monday, Mar-31-2025 || 12:30 || HG01.029 || Quantum tunneling in Van der Waals and hydrogen bonded dimers
|-
| Tom Speelman || TCC || Monday, Mar-24-2025 || 12:30 || HG01.029 ||
|-
| Hanwei Yang || Peking University || Monday, Mar-17-2025 || 10:00 || Zoom ||
|-
| Roel van de Ven || TCC || Monday, Mar-10-2025 || 12:30 || HG01.029 || Finding a needle in a needlestack: Leveraging vibrational spectra and machine learning to guide conformational search
|-
| Dipanshu Kumar || TCC || Monday, Feb-24-2025 || 12:30 || HG01.029 || Computational route for early detection of hemoglobin disorders
|-
| Jan Meisner || HHU Dusseldorf || Tuesday, Feb-18-2025 || 14:30 || Mercator ||
|-
| Joseph Salaris || TCC || Monday, Feb-10-2025 || 12:30 || HG01.029 || Astrochemical Kinetic Monte Carlo Modeling of Ammonium Salts
|-
| Nikhila Chandran || TCC || Monday, Feb-03-2025 || 12:30 || HG01.029 ||
|-
| Herma Cuppen || TCC || Monday, Jan-27-2025 || 12:30 || HG01.029 ||
|-
| Tom Speelman || TCC || Monday, Dec-09-2024 || 12:30 || HG00.308 ||
|-
| Dipanshu Kumar || TCC || Tuesday, Nov-26-2024 || 12:30 || HG00.308 || Practice for CHAINS -- Adsorption of ethanol in H-ZSM-5
|-
| Thomas thevenet || Sorbonne || Tuesday, Nov-26-2024 || 12:30 || HG00.308 || Super Acid Chemistry in Icy Giants' Interiors
|-
| Hubert Jozwiak || Torun || Monday, Nov-18-2024 || 12:45 || HG00.308 || Collisions of simple molecules for fundamental studies
|-
| Carlo Saporiti || Milan || Monday, Nov-11-2024 || 12:45 || HG00.308 ||
|-
| Hannes Jónsson || Iceland || Tuesday, Nov-05-2024 || 13:30 || Mercator 3 ||
|-
| Etienne Walraven || TCC || Monday, Sep-30-2024 || 12:45 || HG00.308 || Colliding Ammonia: a dipole-dipole story, Or is it...?
|-
| Gilles de Wijs || TCC || Monday, Sep-23-2024 || 12:45 || HG00.308 ||
|-
| Nikhila Chandran || TCC || Monday, Sep-16-2024 || 12:45 || HG00.308 || Collision induced absorption spectra for interacting pairs of heteroatoms
|-
| Roel van de Ven || TCC || Thursday, Sep-05-2024 || 11:00 || Transitorium 1.018 || Finding a needle in a needlestack: Leveraging vibrational spectra and machine learning to guide conformational search
|-
| Tobias Dijkhuis || TCC || Thursday, July-04-2024 || 11:00 || HG || Accurate and Efficient Crystal Structure Prediction using Bayesian Optimization
|-
| Gilles de Wijs || TCC || Thursday, June-27-2024 || 11:00 || HG01.029 ||
|-
| Dipanshu Kumar || TCC || Thursday, June-20-2024 || 11:00 || HG01.029 || The fate of the hesitating proton: Ethanol Adsorption in H-MFI
|-
| Ad van der Avoird || TCC || Thursday, June-13-2024 || 11:00 || HG01.029 || Para-ortho H2 conversion by collisions with O2 and NO
|-
| Joseph Salaris || TCC || Thursday, June-06-2024 || 11:00 || HG00.065 || Project update: development of grid KMC model
|-
| Jesse Voorhorst || Deventer || Thursday, May-23-2024 || 11:00 || HG00.065 ||
|-
| Tom Speelman || TCC || Thursday, May-16-2024 || 11:00 || HG00.065 || Spin-Orbit Coupled Calculation of NMR Shieldings
|-
| Marlene Bosquez || Budapest || Thursday, April-25-2024 || 11:00 || HG00.065 || Raman spectroscopy of thymine and uracil
|-
| Tijs Karman || RU || Thursday, April-18-2024 || 11:00 || HG00.304 || BEC of dipolar molecules
|-
| Jasper v/d Kraats || TU/e || Thursday, April-11-2024 || 11:00 || HG00.304 || Non-equilibrium correlation dynamics in the unitary Bose gas
|-
| Etienne Walraven || TCC || Tuesday, April-02-2024 || 11:00 || HG00.023 || Ultracold molecules: how not to lose them -- A step towards larger molecular quantum computers
|-
| Herma Cuppen || TCC || Tuesday, March-26-2024 || 11:00 || HG01.029 ||
|-
| Yuly Chamorro Mena || Groningen || Tuesday, March-19-2024 || 11:00 || HG01.029 ||
|-
| Roel van de Ven || TCC || Tuesday, March-05-2024 || 11:00 || HG01.029 || Building blocks for accelerating conformational search using vibrational spectra and machine learning
|-
| Etienne Walraven || TCC || Tuesday, February-20-2024 || 11:00 || HG01.029 || Rotational Repulsion: Rotational state dependence of interactions between polar molecules
|-
| Hashem Jabor || TCC || Tuesday, February-13-2024 || 11:00 || HG00.308 ||
|-
| Sasha Kiuberis || TCC || Tuesday, February-06-2024 || 11:00 || HG00.308 ||
|-
| Joseph Salaris || TCC || Tuesday, December-12-2023 || 11:00 || Mercator 3, 03.057 || ERS Ice Age modeling project
|-
| Zeno van den Heuvel || TCC || Tuesday, December-05-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Kevin Pérez || TCC || Tuesday, November-21-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Nikhila Chandran || TCC || Tuesday, November-14-2023 || 11:00 || Mercator 3, 03.057 || Comprehensive calculation of collision induced absorption spectra for HITRAN database
|-
| Tobias Dijkhuis || TCC || Tuesday, November-07-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Dian Schrauwen || TCC || Tuesday, October-31-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Dipanshu Kumar || TCC || Tuesday, October-24-2023 || 11:00 || Mercator 3, 03.057 || Revealing the unique role of water in the formation of benzothiazoles
|-
| Marijn Man || TCC || Tuesday, October-03-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Tom Speelman || TCC || Tuesday, July-04-2023 || 11:00 || HG00.506 || Double-edged approach to Ab Initio Solid-state NMR Shieldings
|-
| Dian Schrauwen || TCC || Tuesday, June-20-2023 || 11:00 || HG00.506 || On-resonance infrared irradiation of interstellar ice analogues
|-
| Gerrit C. Groenenboom || TCC || Tuesday, June-13-2023 || 11:00 || HG00.506 || Diabatic states for CCH+
|-
| Kevin Perez Alvarez || Groningen || MONDAY, June-12-2023 || 13:30 || HG02.032 || Radiative Association of Diatomic Molecules: in the Interstellar Medium
|-
| Roel van de Ven || TCC || Tuesday, June-06-2023 || 11:00 || HG00.506 || Building blocks for accelerating conformational search using vibrational spectra
|-
| Joseph Salaris || TCC || Tuesday, May-30-2023 || 11:00 || HG00.310 || Kinetic Monte Carlo (KMC) simulation of interstellar ice layers
|-
| Brian Ferrari || Leiden || Tuesday, May-23-2023 || 11:00 || HG00.303 || Floating in Space: How to Treat the Weak Interaction between CO Molecules in Interstellar Ices
|-
| Bernd Ensing || UvA || Wednesday, May-17-2023 || 10:15 || HG00.514 || Chemical data science entering the fifth paradigm of scientific discoveryspectroscopy in thermotropic Liquid Crystals
|-
| Balakrishnan Naduvalath || University of Nevada || Monday, May-15-2023 || 11:00 || HG00.303 || Chemistry in the Extreme Quantum Regime
|-
| Laura Cattaneo || Max-Planck-Institut,Heidelberg || Thursday, May-11-2023 || 16:30 || HG00.310 || THz spectroscopy in thermotropic Liquid Crystals
|-
| Daniel Stuefer || TCC || Tuesday, May-9-2023 || 11:00 || HG00.506 ||
|-
| Etienne Walraven || TCC || Tuesday, April-11-2023 || 11:00 || HG00.506 || How to become the chosen one: Deterministic tweezer loading of ultracold molecules
|-
| Dipanshu Kumar || TCC || Tuesday, March-21-2023 || 11:00 || HG02.028 || Hybrid QM:QM methods for adsorption of ethanol in H-MFI
|-
| Jacqueline Zeitler || TCC || Tuesday, March-14-2023 || 11:00 || HG02.028 || tba
|-
| Kim Steenbakkers || TCC || Tuesday, March-7-2023 || 11:00 || HG02.028 || The rare-gas effect on Renner-Teller molecules
|-
| Tijs Karman || TCC || Tuesday, February-28-2023 || 11:00 || HG02.028 || Thermalization
|-
| Ad van der Avoird || TCC || Tuesday, February-14-2023 || 11:00 || HG02.028 || Rovibrational transition rates in molecular collisions for astrophysical modeling
|-
| Gilles de Wijs || TCC || Tuesday, February-07-2023 || 11:00 || HG02.028 || Progress report on GIPAW NMR shielding with spin-orbit
|-
| Aleksandra Kiuberis || Groningen || Thursday, December-08-2022 || 11:00 || Zoom || Theoretical study of exotic molecules
|-
| Dipanshu Kumar || TCC || Thursday, November-24-2022 || 11:00 || HG00.506 || Understanding the mechanism of water catalyzed reactions of 2-Methylbenzothiazole using metadynamics
|-
| Amjad Sharafeddien || TCC || Thursday, November-17-2022 || 11:00 || HG00.506 || Field control of molecular collisions
|-
| Ahmad Adam || Wuppertal || Thursday, November-10-2022 || 11:00 || zoom || The Internal Motion of a Free Radical: A Variational Approach
|-
| Nicolo' Villa || Polimi Milano || Thursday, November-03-2022 || 11:00 || HG00.506 || Modelling the adsorption of organic friction modifiers on steel surfaces
|-
| Roel van de Ven || TCC || Thursday, October-27-2022 || 11:00 || HG00.506 || Accelerating the conformational search by combining neural networks and vibrational spectroscopy
|-
| Kim Steenbakkers || FELIX+TCC || Thursday, October-20-2022 || 11:00 || HG00.506 || Probing covalent binding of noble gases: Proof of principle study with ArOH+
|-
| Carlos Rocha || Leiden || Thursday, October-06-2022 || 11:00 || HG00.506 and Zoom || Potential energy surfaces of astrochemically relevant molecules: a short story in several acts
|-
| Tom Speelman || TCC || Thursday, September-29-2022 || 11:00 || HG00.506 || Molecular Dynamics of CO2, H2O and H2 in Mg-MOF74
|-
| Marijn Man|| TCC || Thursday, September-1-2022 || 11:00 || HG03.085 and Zoom || Practice for CHAINS -- short talk
|-
| Jop Wolffs || TCC || Tuesday, July-12-2022 || 15:00 || HG03.054 and Zoom || A DFT study of the magneto-elastic and magnetocaloric properties of new candidate materials for room temperature refrigeration
|-
| Gilles A. de Wijs || TCC || Tuesday, July-05-2022 || 11:00 || HG02.053 and Zoom || Developments concerning NMR parameters: testing and application
|-
| Lele Fang || TCC || Tuesday, June-28-2022 || 11:00 || HG02.053 and Zoom || Investigation of anion mobility in YOH with computational first-principles methods
|-
| Daria Galimberti || TCC || Tuesday, June-21-2022 || 11:00 || HG03.085 and Zoom || Vibrational Circular Dichroism from DFT-MD simulations
|-
| Bas van Beek || VU || Tuesday, June-14-2022 || 11:00 || Zoom || CAT: A Compound Attachment Tool for the construction of composite organic-inorganic chemical species
|-
| Dipanshu Kumar || TCC || Tuesday, June-07-2022 || 11:00 || HG03.085 and Zoom || Hybrid QM:QM methods for adsorption of ethanol in H-MFI
|-
| Prof. Gerrit Groenenboom || TCC || Tuesday, May-31-2022 || 11:00 || HG03.085 and Zoom || Computing intensities in Renner-Teller spectra
|-
| Pascal Vermeeren || VU || Tuesday, May-24-2022 || 11:00 || Zoom || Iminium Catalysis and the Story of Asynchronicity
|-
| Tijs Karman || TCC || Tuesday, May-10-2022 || 11:00 || HG03.085 and zoom || Improv
|-
| Bauke Smits || Leiden || Tuesday, April-26-2022 || 11:00 || Zoom || Accurate Description of the Quantum Dynamical Surface Temperature Effects on the Dissociative Chemisorption of H2 from Cu(111)
|-
| Malek Ben Khalifa || KU Leuven || Tuesday, April-05-2022 || 11:00 || Zoom || Inelastic scattering of interstellar Methyl isocyanide (CH3NC) by Helium : Cross-sections and rate coefficients for A− and E−CH3NC-He
|-
| Gijs Schaftenaar || TCC || Tuesday, March-29-2022 || 11:00 || Zoom || tba
|-
| Erwan Privat || TCC || Tuesday, March-22-2022 || 11:00 || Zoom || tba
|-
| Marijn Man || TCC || Tuesday, March-8-2022 || 11:00 || Zoom || tba
|-
| Prof. Herma Cuppen || TCC || Tuesday, February-22-2022 || 11:00 || Zoom || tba
|-
| Alberto Pérez de Alba Ortíz || Utrecht || Tuesday, February-15-2022 || 11:00 || Zoom || Traversing the free-energy pathways of intricate biomolecular processes
|-
| Etienne Walraven || TCC || Tuesday, February-8-2022 || 11:00 || Zoom || Nuclear tunneling events in low-temperature glasses
|-
| Ad van der Avoird || TCC || Tuesday, February-1-2022 || 11:00 || Zoom || The ammonia dimer story
|-
| Bernadette Mohr || UvA || Tuesday, December-14-2021 || 11:00 || Zoom || Rational discovery of cardiolipin-selective small molecules by coarse-grained high-throughput simulations
|-
| Saba Ghasemlou || TCC || Tuesday, November-23-2021 || 11:00 || Zoom || tba
|-
| Maximilian Menger || Groningen || Tuesday, November-16-2021 || 11:00 || Zoom || Non-adiabatic Molecular Dynamics: A data-driven approach
|-
| Prof. Herma Cuppen || TCC || Tuesday, November-02-2021 || 11:00 || Zoom || Energy dissipation and restructuring in interstellar ice
|-
| Jesús Pérez Ríos || Fritz Haber || Tuesday, October-26-2021 || 11:00 || Zoom || Few-body processes in atom-ion hybrid systems
|-
| Dipanshu Kumar || TCC || Tuesday, October-19-2021 || 11:00 || Zoom || Energy transfer in formaldehyde-graphene collision
|-
| Alice Cuzzocrea || Twente || Tuesday, October-05-2021 || 11:00 || Zoom || Modeling photo-excitations with quantum Monte Carlo
|-
| Prof. Gerrit Groenenboom || TCC || Tuesday, September-28-2021 || 11:00 || Zoom || Anharmonic vibrations
|-
| Caroline Stadler || TCC || Tuesday, July-27-2021 || 11:00 || Zoom || The gas-grain modelling of the chemical evolution of molecular clouds as a function of metallicity
|-
| Flavio Siro Brigiano || VU Brussel || Tuesday, July-22-2021 || 11:00 || Zoom || Reactivity at aqueous interfaces by enhanced sampling MD simulations
|-
| MSc Saba Ghasemlou || TCC || Tuesday, July-13-2021 || 11:00 || Zoom || Simulation of the phase transition in DL-methionine
|-
| Erwan Privat || TCC || Tuesday, July-06-2021 || 11:00 || Zoom || Quantum dynamics of the oxygen isotopic exchange: lifetimes of metastable states of the ozone intermediate complex
|-
| Fabian Berger || HU Berlin || Tuesday, June-29-2021 || 11:00 || Zoom || MD Simulations with Chemical Accuracy - Adsorption in Zeolites
|-
| Daria Galimberti || TCC || Tuesday, June-22-2021 || 11:00 || Zoom || Vibrational specrtra from MD simulations: strengths and weaknesses
|-
| Lieke Geessinck || TCC || Tuesday, June-15-2021 || 11:00 || Zoom || Potential energy surfaces of the tagged Renner Teller ion C2H+
|-
| Mattew D. Frye || Durham University || Tuesday, June-08-2021 || 11:00 || Zoom || tba
|-
| Prof. Herma Cuppen || TCC || Tuesday, June-01-2021 || 11:00 || Zoom || tba
|-
| MSc Kim Steenbakkers || FELIX+TCC || Tuesday, May-25-2021 || 11:00 || Zoom || Elucidation of Renner-Teller and spin-orbit splitting patterns for Ne-C2H+ weakly bound complex
|-
|}

== History, 2011-2016 ==
[http://www.theochem.ru.nl/meeting.html Meetings 2011-2016]

Groupmeeting

2026-02-20T20:29:32Z

Gerritg: /* Schedule */ pre

== Schedule ==

12.30 -- 13.15 23 February | Marijn Favier

<pre>
HG01.028 - Feb 23
HG01.028 - Mar 2
HG01.028 - Mar 9
HG01.028 - Mar 16
HG01.028 - Mar 23
HG01.028 - Mar 30
HG01.028 - Apr 13
HG01.028 - Apr 20
HG01.028 - May 4
HG01.028 - May 11
HG01.028 - May 18
HG01.028 - Jun 1
HG01.028 - Jun 8

HG00.616 - Jun 15
HG00.616 - Jun 22
HG00.616 - Jun 29
HG00.616 - Jul 6
</pre>

== Group meeting schedule Theoretical and Computational Chemistry ==

{| class="wikitable"
! Name !! from !! date !! time !! location || title
|-
| Nikhila Chandran || TCC || Monday, Dec-08-2025 || 12:30 || HG01.029 || Collision induced absorption
|-
| Karl Horn || TU Dortmund || Monday, Nov-24-2025 || 12:30 || HG00.622 || Feshbach resonances and more in cold collisions between atoms and molecules
|-
| Roel van de Ven || TCC || Monday, Nov-17-2025 || 12:30 || HG01.029 || Finding a needle in a needlestack: interpreting vibrational spectra: the MD-SPEARCH method
|-
| Joseph Salaris || TCC || Monday, Nov-10-2025 || 12:30 || HG01.029 || Implementing Binding Energy Distributions in Astrochemical Rate Equations
|-
| Hubert Jozwiak || TCC || Monday, Nov-03-2025 || 12:30 || HG00.065
|-
| Chiara Picarelli || Milan || Monday, Oct-13-2025 || 12:30 || HG00.065
|-
| Marius Gerlach || HFML-FELIX || Monday, Sep-29-2025 || 12:30 || HG00.065 || Leak-out spectroscopy of Renner-Teller distorted HNCS+
|-
| Hanwei Yang || TCC || Monday, Sep-15-2025 || 12:30 || HG00.065 ||
|-
| Jelena Boskovic || TCC || Monday, May-26-2025 || 12:30 || HG01.029 || Uncovering Non-LTE Processes in Star- and Planet-Forming Regions: Calculating CO₂-He Rovibrational Rates
|-
| Etienne Walraven || TCC || Monday, May-12-2025 || 12:30 || HG01.029 || Dipole-dipole: the spin-off -- Hyperfine van der Waals repulsion between open-shell polar molecules
|-
| Saba Ghasemlou || TCC || Tuesday, Apr-29-2025 || 11:00 || HG01.029 ||
|-
| Kevin Perez || TCC || Monday, Apr-28-2025 || 12:30 || HG01.029 ||
|-
| Carlo Saporiti || Milan || Tuesday, Apr-22-2025 || 12:30 || HG01.029 ||
|-
| Kang Feng || Southern University of Science and Technology, China || Thursday, April-17-2025 || 14:00 || Online || Constructing Initial Wave Packets for Low Collision Energies in a Time-Dependent Method for Elastic and Inelastic Scattering
|-
| Ad van der Avoird || TCC || Monday, Mar-31-2025 || 12:30 || HG01.029 || Quantum tunneling in Van der Waals and hydrogen bonded dimers
|-
| Tom Speelman || TCC || Monday, Mar-24-2025 || 12:30 || HG01.029 ||
|-
| Hanwei Yang || Peking University || Monday, Mar-17-2025 || 10:00 || Zoom ||
|-
| Roel van de Ven || TCC || Monday, Mar-10-2025 || 12:30 || HG01.029 || Finding a needle in a needlestack: Leveraging vibrational spectra and machine learning to guide conformational search
|-
| Dipanshu Kumar || TCC || Monday, Feb-24-2025 || 12:30 || HG01.029 || Computational route for early detection of hemoglobin disorders
|-
| Jan Meisner || HHU Dusseldorf || Tuesday, Feb-18-2025 || 14:30 || Mercator ||
|-
| Joseph Salaris || TCC || Monday, Feb-10-2025 || 12:30 || HG01.029 || Astrochemical Kinetic Monte Carlo Modeling of Ammonium Salts
|-
| Nikhila Chandran || TCC || Monday, Feb-03-2025 || 12:30 || HG01.029 ||
|-
| Herma Cuppen || TCC || Monday, Jan-27-2025 || 12:30 || HG01.029 ||
|-
| Tom Speelman || TCC || Monday, Dec-09-2024 || 12:30 || HG00.308 ||
|-
| Dipanshu Kumar || TCC || Tuesday, Nov-26-2024 || 12:30 || HG00.308 || Practice for CHAINS -- Adsorption of ethanol in H-ZSM-5
|-
| Thomas thevenet || Sorbonne || Tuesday, Nov-26-2024 || 12:30 || HG00.308 || Super Acid Chemistry in Icy Giants' Interiors
|-
| Hubert Jozwiak || Torun || Monday, Nov-18-2024 || 12:45 || HG00.308 || Collisions of simple molecules for fundamental studies
|-
| Carlo Saporiti || Milan || Monday, Nov-11-2024 || 12:45 || HG00.308 ||
|-
| Hannes Jónsson || Iceland || Tuesday, Nov-05-2024 || 13:30 || Mercator 3 ||
|-
| Etienne Walraven || TCC || Monday, Sep-30-2024 || 12:45 || HG00.308 || Colliding Ammonia: a dipole-dipole story, Or is it...?
|-
| Gilles de Wijs || TCC || Monday, Sep-23-2024 || 12:45 || HG00.308 ||
|-
| Nikhila Chandran || TCC || Monday, Sep-16-2024 || 12:45 || HG00.308 || Collision induced absorption spectra for interacting pairs of heteroatoms
|-
| Roel van de Ven || TCC || Thursday, Sep-05-2024 || 11:00 || Transitorium 1.018 || Finding a needle in a needlestack: Leveraging vibrational spectra and machine learning to guide conformational search
|-
| Tobias Dijkhuis || TCC || Thursday, July-04-2024 || 11:00 || HG || Accurate and Efficient Crystal Structure Prediction using Bayesian Optimization
|-
| Gilles de Wijs || TCC || Thursday, June-27-2024 || 11:00 || HG01.029 ||
|-
| Dipanshu Kumar || TCC || Thursday, June-20-2024 || 11:00 || HG01.029 || The fate of the hesitating proton: Ethanol Adsorption in H-MFI
|-
| Ad van der Avoird || TCC || Thursday, June-13-2024 || 11:00 || HG01.029 || Para-ortho H2 conversion by collisions with O2 and NO
|-
| Joseph Salaris || TCC || Thursday, June-06-2024 || 11:00 || HG00.065 || Project update: development of grid KMC model
|-
| Jesse Voorhorst || Deventer || Thursday, May-23-2024 || 11:00 || HG00.065 ||
|-
| Tom Speelman || TCC || Thursday, May-16-2024 || 11:00 || HG00.065 || Spin-Orbit Coupled Calculation of NMR Shieldings
|-
| Marlene Bosquez || Budapest || Thursday, April-25-2024 || 11:00 || HG00.065 || Raman spectroscopy of thymine and uracil
|-
| Tijs Karman || RU || Thursday, April-18-2024 || 11:00 || HG00.304 || BEC of dipolar molecules
|-
| Jasper v/d Kraats || TU/e || Thursday, April-11-2024 || 11:00 || HG00.304 || Non-equilibrium correlation dynamics in the unitary Bose gas
|-
| Etienne Walraven || TCC || Tuesday, April-02-2024 || 11:00 || HG00.023 || Ultracold molecules: how not to lose them -- A step towards larger molecular quantum computers
|-
| Herma Cuppen || TCC || Tuesday, March-26-2024 || 11:00 || HG01.029 ||
|-
| Yuly Chamorro Mena || Groningen || Tuesday, March-19-2024 || 11:00 || HG01.029 ||
|-
| Roel van de Ven || TCC || Tuesday, March-05-2024 || 11:00 || HG01.029 || Building blocks for accelerating conformational search using vibrational spectra and machine learning
|-
| Etienne Walraven || TCC || Tuesday, February-20-2024 || 11:00 || HG01.029 || Rotational Repulsion: Rotational state dependence of interactions between polar molecules
|-
| Hashem Jabor || TCC || Tuesday, February-13-2024 || 11:00 || HG00.308 ||
|-
| Sasha Kiuberis || TCC || Tuesday, February-06-2024 || 11:00 || HG00.308 ||
|-
| Joseph Salaris || TCC || Tuesday, December-12-2023 || 11:00 || Mercator 3, 03.057 || ERS Ice Age modeling project
|-
| Zeno van den Heuvel || TCC || Tuesday, December-05-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Kevin Pérez || TCC || Tuesday, November-21-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Nikhila Chandran || TCC || Tuesday, November-14-2023 || 11:00 || Mercator 3, 03.057 || Comprehensive calculation of collision induced absorption spectra for HITRAN database
|-
| Tobias Dijkhuis || TCC || Tuesday, November-07-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Dian Schrauwen || TCC || Tuesday, October-31-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Dipanshu Kumar || TCC || Tuesday, October-24-2023 || 11:00 || Mercator 3, 03.057 || Revealing the unique role of water in the formation of benzothiazoles
|-
| Marijn Man || TCC || Tuesday, October-03-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Tom Speelman || TCC || Tuesday, July-04-2023 || 11:00 || HG00.506 || Double-edged approach to Ab Initio Solid-state NMR Shieldings
|-
| Dian Schrauwen || TCC || Tuesday, June-20-2023 || 11:00 || HG00.506 || On-resonance infrared irradiation of interstellar ice analogues
|-
| Gerrit C. Groenenboom || TCC || Tuesday, June-13-2023 || 11:00 || HG00.506 || Diabatic states for CCH+
|-
| Kevin Perez Alvarez || Groningen || MONDAY, June-12-2023 || 13:30 || HG02.032 || Radiative Association of Diatomic Molecules: in the Interstellar Medium
|-
| Roel van de Ven || TCC || Tuesday, June-06-2023 || 11:00 || HG00.506 || Building blocks for accelerating conformational search using vibrational spectra
|-
| Joseph Salaris || TCC || Tuesday, May-30-2023 || 11:00 || HG00.310 || Kinetic Monte Carlo (KMC) simulation of interstellar ice layers
|-
| Brian Ferrari || Leiden || Tuesday, May-23-2023 || 11:00 || HG00.303 || Floating in Space: How to Treat the Weak Interaction between CO Molecules in Interstellar Ices
|-
| Bernd Ensing || UvA || Wednesday, May-17-2023 || 10:15 || HG00.514 || Chemical data science entering the fifth paradigm of scientific discoveryspectroscopy in thermotropic Liquid Crystals
|-
| Balakrishnan Naduvalath || University of Nevada || Monday, May-15-2023 || 11:00 || HG00.303 || Chemistry in the Extreme Quantum Regime
|-
| Laura Cattaneo || Max-Planck-Institut,Heidelberg || Thursday, May-11-2023 || 16:30 || HG00.310 || THz spectroscopy in thermotropic Liquid Crystals
|-
| Daniel Stuefer || TCC || Tuesday, May-9-2023 || 11:00 || HG00.506 ||
|-
| Etienne Walraven || TCC || Tuesday, April-11-2023 || 11:00 || HG00.506 || How to become the chosen one: Deterministic tweezer loading of ultracold molecules
|-
| Dipanshu Kumar || TCC || Tuesday, March-21-2023 || 11:00 || HG02.028 || Hybrid QM:QM methods for adsorption of ethanol in H-MFI
|-
| Jacqueline Zeitler || TCC || Tuesday, March-14-2023 || 11:00 || HG02.028 || tba
|-
| Kim Steenbakkers || TCC || Tuesday, March-7-2023 || 11:00 || HG02.028 || The rare-gas effect on Renner-Teller molecules
|-
| Tijs Karman || TCC || Tuesday, February-28-2023 || 11:00 || HG02.028 || Thermalization
|-
| Ad van der Avoird || TCC || Tuesday, February-14-2023 || 11:00 || HG02.028 || Rovibrational transition rates in molecular collisions for astrophysical modeling
|-
| Gilles de Wijs || TCC || Tuesday, February-07-2023 || 11:00 || HG02.028 || Progress report on GIPAW NMR shielding with spin-orbit
|-
| Aleksandra Kiuberis || Groningen || Thursday, December-08-2022 || 11:00 || Zoom || Theoretical study of exotic molecules
|-
| Dipanshu Kumar || TCC || Thursday, November-24-2022 || 11:00 || HG00.506 || Understanding the mechanism of water catalyzed reactions of 2-Methylbenzothiazole using metadynamics
|-
| Amjad Sharafeddien || TCC || Thursday, November-17-2022 || 11:00 || HG00.506 || Field control of molecular collisions
|-
| Ahmad Adam || Wuppertal || Thursday, November-10-2022 || 11:00 || zoom || The Internal Motion of a Free Radical: A Variational Approach
|-
| Nicolo' Villa || Polimi Milano || Thursday, November-03-2022 || 11:00 || HG00.506 || Modelling the adsorption of organic friction modifiers on steel surfaces
|-
| Roel van de Ven || TCC || Thursday, October-27-2022 || 11:00 || HG00.506 || Accelerating the conformational search by combining neural networks and vibrational spectroscopy
|-
| Kim Steenbakkers || FELIX+TCC || Thursday, October-20-2022 || 11:00 || HG00.506 || Probing covalent binding of noble gases: Proof of principle study with ArOH+
|-
| Carlos Rocha || Leiden || Thursday, October-06-2022 || 11:00 || HG00.506 and Zoom || Potential energy surfaces of astrochemically relevant molecules: a short story in several acts
|-
| Tom Speelman || TCC || Thursday, September-29-2022 || 11:00 || HG00.506 || Molecular Dynamics of CO2, H2O and H2 in Mg-MOF74
|-
| Marijn Man|| TCC || Thursday, September-1-2022 || 11:00 || HG03.085 and Zoom || Practice for CHAINS -- short talk
|-
| Jop Wolffs || TCC || Tuesday, July-12-2022 || 15:00 || HG03.054 and Zoom || A DFT study of the magneto-elastic and magnetocaloric properties of new candidate materials for room temperature refrigeration
|-
| Gilles A. de Wijs || TCC || Tuesday, July-05-2022 || 11:00 || HG02.053 and Zoom || Developments concerning NMR parameters: testing and application
|-
| Lele Fang || TCC || Tuesday, June-28-2022 || 11:00 || HG02.053 and Zoom || Investigation of anion mobility in YOH with computational first-principles methods
|-
| Daria Galimberti || TCC || Tuesday, June-21-2022 || 11:00 || HG03.085 and Zoom || Vibrational Circular Dichroism from DFT-MD simulations
|-
| Bas van Beek || VU || Tuesday, June-14-2022 || 11:00 || Zoom || CAT: A Compound Attachment Tool for the construction of composite organic-inorganic chemical species
|-
| Dipanshu Kumar || TCC || Tuesday, June-07-2022 || 11:00 || HG03.085 and Zoom || Hybrid QM:QM methods for adsorption of ethanol in H-MFI
|-
| Prof. Gerrit Groenenboom || TCC || Tuesday, May-31-2022 || 11:00 || HG03.085 and Zoom || Computing intensities in Renner-Teller spectra
|-
| Pascal Vermeeren || VU || Tuesday, May-24-2022 || 11:00 || Zoom || Iminium Catalysis and the Story of Asynchronicity
|-
| Tijs Karman || TCC || Tuesday, May-10-2022 || 11:00 || HG03.085 and zoom || Improv
|-
| Bauke Smits || Leiden || Tuesday, April-26-2022 || 11:00 || Zoom || Accurate Description of the Quantum Dynamical Surface Temperature Effects on the Dissociative Chemisorption of H2 from Cu(111)
|-
| Malek Ben Khalifa || KU Leuven || Tuesday, April-05-2022 || 11:00 || Zoom || Inelastic scattering of interstellar Methyl isocyanide (CH3NC) by Helium : Cross-sections and rate coefficients for A− and E−CH3NC-He
|-
| Gijs Schaftenaar || TCC || Tuesday, March-29-2022 || 11:00 || Zoom || tba
|-
| Erwan Privat || TCC || Tuesday, March-22-2022 || 11:00 || Zoom || tba
|-
| Marijn Man || TCC || Tuesday, March-8-2022 || 11:00 || Zoom || tba
|-
| Prof. Herma Cuppen || TCC || Tuesday, February-22-2022 || 11:00 || Zoom || tba
|-
| Alberto Pérez de Alba Ortíz || Utrecht || Tuesday, February-15-2022 || 11:00 || Zoom || Traversing the free-energy pathways of intricate biomolecular processes
|-
| Etienne Walraven || TCC || Tuesday, February-8-2022 || 11:00 || Zoom || Nuclear tunneling events in low-temperature glasses
|-
| Ad van der Avoird || TCC || Tuesday, February-1-2022 || 11:00 || Zoom || The ammonia dimer story
|-
| Bernadette Mohr || UvA || Tuesday, December-14-2021 || 11:00 || Zoom || Rational discovery of cardiolipin-selective small molecules by coarse-grained high-throughput simulations
|-
| Saba Ghasemlou || TCC || Tuesday, November-23-2021 || 11:00 || Zoom || tba
|-
| Maximilian Menger || Groningen || Tuesday, November-16-2021 || 11:00 || Zoom || Non-adiabatic Molecular Dynamics: A data-driven approach
|-
| Prof. Herma Cuppen || TCC || Tuesday, November-02-2021 || 11:00 || Zoom || Energy dissipation and restructuring in interstellar ice
|-
| Jesús Pérez Ríos || Fritz Haber || Tuesday, October-26-2021 || 11:00 || Zoom || Few-body processes in atom-ion hybrid systems
|-
| Dipanshu Kumar || TCC || Tuesday, October-19-2021 || 11:00 || Zoom || Energy transfer in formaldehyde-graphene collision
|-
| Alice Cuzzocrea || Twente || Tuesday, October-05-2021 || 11:00 || Zoom || Modeling photo-excitations with quantum Monte Carlo
|-
| Prof. Gerrit Groenenboom || TCC || Tuesday, September-28-2021 || 11:00 || Zoom || Anharmonic vibrations
|-
| Caroline Stadler || TCC || Tuesday, July-27-2021 || 11:00 || Zoom || The gas-grain modelling of the chemical evolution of molecular clouds as a function of metallicity
|-
| Flavio Siro Brigiano || VU Brussel || Tuesday, July-22-2021 || 11:00 || Zoom || Reactivity at aqueous interfaces by enhanced sampling MD simulations
|-
| MSc Saba Ghasemlou || TCC || Tuesday, July-13-2021 || 11:00 || Zoom || Simulation of the phase transition in DL-methionine
|-
| Erwan Privat || TCC || Tuesday, July-06-2021 || 11:00 || Zoom || Quantum dynamics of the oxygen isotopic exchange: lifetimes of metastable states of the ozone intermediate complex
|-
| Fabian Berger || HU Berlin || Tuesday, June-29-2021 || 11:00 || Zoom || MD Simulations with Chemical Accuracy - Adsorption in Zeolites
|-
| Daria Galimberti || TCC || Tuesday, June-22-2021 || 11:00 || Zoom || Vibrational specrtra from MD simulations: strengths and weaknesses
|-
| Lieke Geessinck || TCC || Tuesday, June-15-2021 || 11:00 || Zoom || Potential energy surfaces of the tagged Renner Teller ion C2H+
|-
| Mattew D. Frye || Durham University || Tuesday, June-08-2021 || 11:00 || Zoom || tba
|-
| Prof. Herma Cuppen || TCC || Tuesday, June-01-2021 || 11:00 || Zoom || tba
|-
| MSc Kim Steenbakkers || FELIX+TCC || Tuesday, May-25-2021 || 11:00 || Zoom || Elucidation of Renner-Teller and spin-orbit splitting patterns for Ne-C2H+ weakly bound complex
|-
|}

== History, 2011-2016 ==
[http://www.theochem.ru.nl/meeting.html Meetings 2011-2016]

Groupmeeting

2026-02-20T20:28:45Z

Gerritg: /* Schedule */

== Schedule ==

12.30 -- 13.15 23 February | Marijn Favier

<pre>
> HG01.028 - Feb 23
> HG01.028 - Mar 2
> HG01.028 - Mar 9
> HG01.028 - Mar 16
> HG01.028 - Mar 23
> HG01.028 - Mar 30
> HG01.028 - Apr 13
> HG01.028 - Apr 20
> HG01.028 - May 4
> HG01.028 - May 11
> HG01.028 - May 18
> HG01.028 - Jun 1
> HG01.028 - Jun 8
> HG00.616 - Jun 15
> HG00.616 - Jun 22
> HG00.616 - Jun 29
> HG00.616 - Jul 6
</pre>

== Group meeting schedule Theoretical and Computational Chemistry ==

{| class="wikitable"
! Name !! from !! date !! time !! location || title
|-
| Nikhila Chandran || TCC || Monday, Dec-08-2025 || 12:30 || HG01.029 || Collision induced absorption
|-
| Karl Horn || TU Dortmund || Monday, Nov-24-2025 || 12:30 || HG00.622 || Feshbach resonances and more in cold collisions between atoms and molecules
|-
| Roel van de Ven || TCC || Monday, Nov-17-2025 || 12:30 || HG01.029 || Finding a needle in a needlestack: interpreting vibrational spectra: the MD-SPEARCH method
|-
| Joseph Salaris || TCC || Monday, Nov-10-2025 || 12:30 || HG01.029 || Implementing Binding Energy Distributions in Astrochemical Rate Equations
|-
| Hubert Jozwiak || TCC || Monday, Nov-03-2025 || 12:30 || HG00.065
|-
| Chiara Picarelli || Milan || Monday, Oct-13-2025 || 12:30 || HG00.065
|-
| Marius Gerlach || HFML-FELIX || Monday, Sep-29-2025 || 12:30 || HG00.065 || Leak-out spectroscopy of Renner-Teller distorted HNCS+
|-
| Hanwei Yang || TCC || Monday, Sep-15-2025 || 12:30 || HG00.065 ||
|-
| Jelena Boskovic || TCC || Monday, May-26-2025 || 12:30 || HG01.029 || Uncovering Non-LTE Processes in Star- and Planet-Forming Regions: Calculating CO₂-He Rovibrational Rates
|-
| Etienne Walraven || TCC || Monday, May-12-2025 || 12:30 || HG01.029 || Dipole-dipole: the spin-off -- Hyperfine van der Waals repulsion between open-shell polar molecules
|-
| Saba Ghasemlou || TCC || Tuesday, Apr-29-2025 || 11:00 || HG01.029 ||
|-
| Kevin Perez || TCC || Monday, Apr-28-2025 || 12:30 || HG01.029 ||
|-
| Carlo Saporiti || Milan || Tuesday, Apr-22-2025 || 12:30 || HG01.029 ||
|-
| Kang Feng || Southern University of Science and Technology, China || Thursday, April-17-2025 || 14:00 || Online || Constructing Initial Wave Packets for Low Collision Energies in a Time-Dependent Method for Elastic and Inelastic Scattering
|-
| Ad van der Avoird || TCC || Monday, Mar-31-2025 || 12:30 || HG01.029 || Quantum tunneling in Van der Waals and hydrogen bonded dimers
|-
| Tom Speelman || TCC || Monday, Mar-24-2025 || 12:30 || HG01.029 ||
|-
| Hanwei Yang || Peking University || Monday, Mar-17-2025 || 10:00 || Zoom ||
|-
| Roel van de Ven || TCC || Monday, Mar-10-2025 || 12:30 || HG01.029 || Finding a needle in a needlestack: Leveraging vibrational spectra and machine learning to guide conformational search
|-
| Dipanshu Kumar || TCC || Monday, Feb-24-2025 || 12:30 || HG01.029 || Computational route for early detection of hemoglobin disorders
|-
| Jan Meisner || HHU Dusseldorf || Tuesday, Feb-18-2025 || 14:30 || Mercator ||
|-
| Joseph Salaris || TCC || Monday, Feb-10-2025 || 12:30 || HG01.029 || Astrochemical Kinetic Monte Carlo Modeling of Ammonium Salts
|-
| Nikhila Chandran || TCC || Monday, Feb-03-2025 || 12:30 || HG01.029 ||
|-
| Herma Cuppen || TCC || Monday, Jan-27-2025 || 12:30 || HG01.029 ||
|-
| Tom Speelman || TCC || Monday, Dec-09-2024 || 12:30 || HG00.308 ||
|-
| Dipanshu Kumar || TCC || Tuesday, Nov-26-2024 || 12:30 || HG00.308 || Practice for CHAINS -- Adsorption of ethanol in H-ZSM-5
|-
| Thomas thevenet || Sorbonne || Tuesday, Nov-26-2024 || 12:30 || HG00.308 || Super Acid Chemistry in Icy Giants' Interiors
|-
| Hubert Jozwiak || Torun || Monday, Nov-18-2024 || 12:45 || HG00.308 || Collisions of simple molecules for fundamental studies
|-
| Carlo Saporiti || Milan || Monday, Nov-11-2024 || 12:45 || HG00.308 ||
|-
| Hannes Jónsson || Iceland || Tuesday, Nov-05-2024 || 13:30 || Mercator 3 ||
|-
| Etienne Walraven || TCC || Monday, Sep-30-2024 || 12:45 || HG00.308 || Colliding Ammonia: a dipole-dipole story, Or is it...?
|-
| Gilles de Wijs || TCC || Monday, Sep-23-2024 || 12:45 || HG00.308 ||
|-
| Nikhila Chandran || TCC || Monday, Sep-16-2024 || 12:45 || HG00.308 || Collision induced absorption spectra for interacting pairs of heteroatoms
|-
| Roel van de Ven || TCC || Thursday, Sep-05-2024 || 11:00 || Transitorium 1.018 || Finding a needle in a needlestack: Leveraging vibrational spectra and machine learning to guide conformational search
|-
| Tobias Dijkhuis || TCC || Thursday, July-04-2024 || 11:00 || HG || Accurate and Efficient Crystal Structure Prediction using Bayesian Optimization
|-
| Gilles de Wijs || TCC || Thursday, June-27-2024 || 11:00 || HG01.029 ||
|-
| Dipanshu Kumar || TCC || Thursday, June-20-2024 || 11:00 || HG01.029 || The fate of the hesitating proton: Ethanol Adsorption in H-MFI
|-
| Ad van der Avoird || TCC || Thursday, June-13-2024 || 11:00 || HG01.029 || Para-ortho H2 conversion by collisions with O2 and NO
|-
| Joseph Salaris || TCC || Thursday, June-06-2024 || 11:00 || HG00.065 || Project update: development of grid KMC model
|-
| Jesse Voorhorst || Deventer || Thursday, May-23-2024 || 11:00 || HG00.065 ||
|-
| Tom Speelman || TCC || Thursday, May-16-2024 || 11:00 || HG00.065 || Spin-Orbit Coupled Calculation of NMR Shieldings
|-
| Marlene Bosquez || Budapest || Thursday, April-25-2024 || 11:00 || HG00.065 || Raman spectroscopy of thymine and uracil
|-
| Tijs Karman || RU || Thursday, April-18-2024 || 11:00 || HG00.304 || BEC of dipolar molecules
|-
| Jasper v/d Kraats || TU/e || Thursday, April-11-2024 || 11:00 || HG00.304 || Non-equilibrium correlation dynamics in the unitary Bose gas
|-
| Etienne Walraven || TCC || Tuesday, April-02-2024 || 11:00 || HG00.023 || Ultracold molecules: how not to lose them -- A step towards larger molecular quantum computers
|-
| Herma Cuppen || TCC || Tuesday, March-26-2024 || 11:00 || HG01.029 ||
|-
| Yuly Chamorro Mena || Groningen || Tuesday, March-19-2024 || 11:00 || HG01.029 ||
|-
| Roel van de Ven || TCC || Tuesday, March-05-2024 || 11:00 || HG01.029 || Building blocks for accelerating conformational search using vibrational spectra and machine learning
|-
| Etienne Walraven || TCC || Tuesday, February-20-2024 || 11:00 || HG01.029 || Rotational Repulsion: Rotational state dependence of interactions between polar molecules
|-
| Hashem Jabor || TCC || Tuesday, February-13-2024 || 11:00 || HG00.308 ||
|-
| Sasha Kiuberis || TCC || Tuesday, February-06-2024 || 11:00 || HG00.308 ||
|-
| Joseph Salaris || TCC || Tuesday, December-12-2023 || 11:00 || Mercator 3, 03.057 || ERS Ice Age modeling project
|-
| Zeno van den Heuvel || TCC || Tuesday, December-05-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Kevin Pérez || TCC || Tuesday, November-21-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Nikhila Chandran || TCC || Tuesday, November-14-2023 || 11:00 || Mercator 3, 03.057 || Comprehensive calculation of collision induced absorption spectra for HITRAN database
|-
| Tobias Dijkhuis || TCC || Tuesday, November-07-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Dian Schrauwen || TCC || Tuesday, October-31-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Dipanshu Kumar || TCC || Tuesday, October-24-2023 || 11:00 || Mercator 3, 03.057 || Revealing the unique role of water in the formation of benzothiazoles
|-
| Marijn Man || TCC || Tuesday, October-03-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Tom Speelman || TCC || Tuesday, July-04-2023 || 11:00 || HG00.506 || Double-edged approach to Ab Initio Solid-state NMR Shieldings
|-
| Dian Schrauwen || TCC || Tuesday, June-20-2023 || 11:00 || HG00.506 || On-resonance infrared irradiation of interstellar ice analogues
|-
| Gerrit C. Groenenboom || TCC || Tuesday, June-13-2023 || 11:00 || HG00.506 || Diabatic states for CCH+
|-
| Kevin Perez Alvarez || Groningen || MONDAY, June-12-2023 || 13:30 || HG02.032 || Radiative Association of Diatomic Molecules: in the Interstellar Medium
|-
| Roel van de Ven || TCC || Tuesday, June-06-2023 || 11:00 || HG00.506 || Building blocks for accelerating conformational search using vibrational spectra
|-
| Joseph Salaris || TCC || Tuesday, May-30-2023 || 11:00 || HG00.310 || Kinetic Monte Carlo (KMC) simulation of interstellar ice layers
|-
| Brian Ferrari || Leiden || Tuesday, May-23-2023 || 11:00 || HG00.303 || Floating in Space: How to Treat the Weak Interaction between CO Molecules in Interstellar Ices
|-
| Bernd Ensing || UvA || Wednesday, May-17-2023 || 10:15 || HG00.514 || Chemical data science entering the fifth paradigm of scientific discoveryspectroscopy in thermotropic Liquid Crystals
|-
| Balakrishnan Naduvalath || University of Nevada || Monday, May-15-2023 || 11:00 || HG00.303 || Chemistry in the Extreme Quantum Regime
|-
| Laura Cattaneo || Max-Planck-Institut,Heidelberg || Thursday, May-11-2023 || 16:30 || HG00.310 || THz spectroscopy in thermotropic Liquid Crystals
|-
| Daniel Stuefer || TCC || Tuesday, May-9-2023 || 11:00 || HG00.506 ||
|-
| Etienne Walraven || TCC || Tuesday, April-11-2023 || 11:00 || HG00.506 || How to become the chosen one: Deterministic tweezer loading of ultracold molecules
|-
| Dipanshu Kumar || TCC || Tuesday, March-21-2023 || 11:00 || HG02.028 || Hybrid QM:QM methods for adsorption of ethanol in H-MFI
|-
| Jacqueline Zeitler || TCC || Tuesday, March-14-2023 || 11:00 || HG02.028 || tba
|-
| Kim Steenbakkers || TCC || Tuesday, March-7-2023 || 11:00 || HG02.028 || The rare-gas effect on Renner-Teller molecules
|-
| Tijs Karman || TCC || Tuesday, February-28-2023 || 11:00 || HG02.028 || Thermalization
|-
| Ad van der Avoird || TCC || Tuesday, February-14-2023 || 11:00 || HG02.028 || Rovibrational transition rates in molecular collisions for astrophysical modeling
|-
| Gilles de Wijs || TCC || Tuesday, February-07-2023 || 11:00 || HG02.028 || Progress report on GIPAW NMR shielding with spin-orbit
|-
| Aleksandra Kiuberis || Groningen || Thursday, December-08-2022 || 11:00 || Zoom || Theoretical study of exotic molecules
|-
| Dipanshu Kumar || TCC || Thursday, November-24-2022 || 11:00 || HG00.506 || Understanding the mechanism of water catalyzed reactions of 2-Methylbenzothiazole using metadynamics
|-
| Amjad Sharafeddien || TCC || Thursday, November-17-2022 || 11:00 || HG00.506 || Field control of molecular collisions
|-
| Ahmad Adam || Wuppertal || Thursday, November-10-2022 || 11:00 || zoom || The Internal Motion of a Free Radical: A Variational Approach
|-
| Nicolo' Villa || Polimi Milano || Thursday, November-03-2022 || 11:00 || HG00.506 || Modelling the adsorption of organic friction modifiers on steel surfaces
|-
| Roel van de Ven || TCC || Thursday, October-27-2022 || 11:00 || HG00.506 || Accelerating the conformational search by combining neural networks and vibrational spectroscopy
|-
| Kim Steenbakkers || FELIX+TCC || Thursday, October-20-2022 || 11:00 || HG00.506 || Probing covalent binding of noble gases: Proof of principle study with ArOH+
|-
| Carlos Rocha || Leiden || Thursday, October-06-2022 || 11:00 || HG00.506 and Zoom || Potential energy surfaces of astrochemically relevant molecules: a short story in several acts
|-
| Tom Speelman || TCC || Thursday, September-29-2022 || 11:00 || HG00.506 || Molecular Dynamics of CO2, H2O and H2 in Mg-MOF74
|-
| Marijn Man|| TCC || Thursday, September-1-2022 || 11:00 || HG03.085 and Zoom || Practice for CHAINS -- short talk
|-
| Jop Wolffs || TCC || Tuesday, July-12-2022 || 15:00 || HG03.054 and Zoom || A DFT study of the magneto-elastic and magnetocaloric properties of new candidate materials for room temperature refrigeration
|-
| Gilles A. de Wijs || TCC || Tuesday, July-05-2022 || 11:00 || HG02.053 and Zoom || Developments concerning NMR parameters: testing and application
|-
| Lele Fang || TCC || Tuesday, June-28-2022 || 11:00 || HG02.053 and Zoom || Investigation of anion mobility in YOH with computational first-principles methods
|-
| Daria Galimberti || TCC || Tuesday, June-21-2022 || 11:00 || HG03.085 and Zoom || Vibrational Circular Dichroism from DFT-MD simulations
|-
| Bas van Beek || VU || Tuesday, June-14-2022 || 11:00 || Zoom || CAT: A Compound Attachment Tool for the construction of composite organic-inorganic chemical species
|-
| Dipanshu Kumar || TCC || Tuesday, June-07-2022 || 11:00 || HG03.085 and Zoom || Hybrid QM:QM methods for adsorption of ethanol in H-MFI
|-
| Prof. Gerrit Groenenboom || TCC || Tuesday, May-31-2022 || 11:00 || HG03.085 and Zoom || Computing intensities in Renner-Teller spectra
|-
| Pascal Vermeeren || VU || Tuesday, May-24-2022 || 11:00 || Zoom || Iminium Catalysis and the Story of Asynchronicity
|-
| Tijs Karman || TCC || Tuesday, May-10-2022 || 11:00 || HG03.085 and zoom || Improv
|-
| Bauke Smits || Leiden || Tuesday, April-26-2022 || 11:00 || Zoom || Accurate Description of the Quantum Dynamical Surface Temperature Effects on the Dissociative Chemisorption of H2 from Cu(111)
|-
| Malek Ben Khalifa || KU Leuven || Tuesday, April-05-2022 || 11:00 || Zoom || Inelastic scattering of interstellar Methyl isocyanide (CH3NC) by Helium : Cross-sections and rate coefficients for A− and E−CH3NC-He
|-
| Gijs Schaftenaar || TCC || Tuesday, March-29-2022 || 11:00 || Zoom || tba
|-
| Erwan Privat || TCC || Tuesday, March-22-2022 || 11:00 || Zoom || tba
|-
| Marijn Man || TCC || Tuesday, March-8-2022 || 11:00 || Zoom || tba
|-
| Prof. Herma Cuppen || TCC || Tuesday, February-22-2022 || 11:00 || Zoom || tba
|-
| Alberto Pérez de Alba Ortíz || Utrecht || Tuesday, February-15-2022 || 11:00 || Zoom || Traversing the free-energy pathways of intricate biomolecular processes
|-
| Etienne Walraven || TCC || Tuesday, February-8-2022 || 11:00 || Zoom || Nuclear tunneling events in low-temperature glasses
|-
| Ad van der Avoird || TCC || Tuesday, February-1-2022 || 11:00 || Zoom || The ammonia dimer story
|-
| Bernadette Mohr || UvA || Tuesday, December-14-2021 || 11:00 || Zoom || Rational discovery of cardiolipin-selective small molecules by coarse-grained high-throughput simulations
|-
| Saba Ghasemlou || TCC || Tuesday, November-23-2021 || 11:00 || Zoom || tba
|-
| Maximilian Menger || Groningen || Tuesday, November-16-2021 || 11:00 || Zoom || Non-adiabatic Molecular Dynamics: A data-driven approach
|-
| Prof. Herma Cuppen || TCC || Tuesday, November-02-2021 || 11:00 || Zoom || Energy dissipation and restructuring in interstellar ice
|-
| Jesús Pérez Ríos || Fritz Haber || Tuesday, October-26-2021 || 11:00 || Zoom || Few-body processes in atom-ion hybrid systems
|-
| Dipanshu Kumar || TCC || Tuesday, October-19-2021 || 11:00 || Zoom || Energy transfer in formaldehyde-graphene collision
|-
| Alice Cuzzocrea || Twente || Tuesday, October-05-2021 || 11:00 || Zoom || Modeling photo-excitations with quantum Monte Carlo
|-
| Prof. Gerrit Groenenboom || TCC || Tuesday, September-28-2021 || 11:00 || Zoom || Anharmonic vibrations
|-
| Caroline Stadler || TCC || Tuesday, July-27-2021 || 11:00 || Zoom || The gas-grain modelling of the chemical evolution of molecular clouds as a function of metallicity
|-
| Flavio Siro Brigiano || VU Brussel || Tuesday, July-22-2021 || 11:00 || Zoom || Reactivity at aqueous interfaces by enhanced sampling MD simulations
|-
| MSc Saba Ghasemlou || TCC || Tuesday, July-13-2021 || 11:00 || Zoom || Simulation of the phase transition in DL-methionine
|-
| Erwan Privat || TCC || Tuesday, July-06-2021 || 11:00 || Zoom || Quantum dynamics of the oxygen isotopic exchange: lifetimes of metastable states of the ozone intermediate complex
|-
| Fabian Berger || HU Berlin || Tuesday, June-29-2021 || 11:00 || Zoom || MD Simulations with Chemical Accuracy - Adsorption in Zeolites
|-
| Daria Galimberti || TCC || Tuesday, June-22-2021 || 11:00 || Zoom || Vibrational specrtra from MD simulations: strengths and weaknesses
|-
| Lieke Geessinck || TCC || Tuesday, June-15-2021 || 11:00 || Zoom || Potential energy surfaces of the tagged Renner Teller ion C2H+
|-
| Mattew D. Frye || Durham University || Tuesday, June-08-2021 || 11:00 || Zoom || tba
|-
| Prof. Herma Cuppen || TCC || Tuesday, June-01-2021 || 11:00 || Zoom || tba
|-
| MSc Kim Steenbakkers || FELIX+TCC || Tuesday, May-25-2021 || 11:00 || Zoom || Elucidation of Renner-Teller and spin-orbit splitting patterns for Ne-C2H+ weakly bound complex
|-
|}

== History, 2011-2016 ==
[http://www.theochem.ru.nl/meeting.html Meetings 2011-2016]

Groupmeeting

2025-12-12T20:36:43Z

Gerritg: /* Schedule */

== Schedule ==

12.30 -- 13.15 on Mondays

* HG01.029

== Group meeting schedule Theoretical and Computational Chemistry ==

{| class="wikitable"
! Name !! from !! date !! time !! location || title
|-
| Nikhila Chandran || TCC || Monday, Dec-08-2025 || 12:30 || HG01.029 || Collision induced absorption
|-
| Karl Horn || TU Dortmund || Monday, Nov-24-2025 || 12:30 || HG00.622 || Feshbach resonances and more in cold collisions between atoms and molecules
|-
| Roel van de Ven || TCC || Monday, Nov-17-2025 || 12:30 || HG01.029 || Finding a needle in a needlestack: interpreting vibrational spectra: the MD-SPEARCH method
|-
| Joseph Salaris || TCC || Monday, Nov-10-2025 || 12:30 || HG01.029 || Implementing Binding Energy Distributions in Astrochemical Rate Equations
|-
| Hubert Jozwiak || TCC || Monday, Nov-03-2025 || 12:30 || HG00.065
|-
| Chiara Picarelli || Milan || Monday, Oct-13-2025 || 12:30 || HG00.065
|-
| Marius Gerlach || HFML-FELIX || Monday, Sep-29-2025 || 12:30 || HG00.065 || Leak-out spectroscopy of Renner-Teller distorted HNCS+
|-
| Hanwei Yang || TCC || Monday, Sep-15-2025 || 12:30 || HG00.065 ||
|-
| Jelena Boskovic || TCC || Monday, May-26-2025 || 12:30 || HG01.029 || Uncovering Non-LTE Processes in Star- and Planet-Forming Regions: Calculating CO₂-He Rovibrational Rates
|-
| Etienne Walraven || TCC || Monday, May-12-2025 || 12:30 || HG01.029 || Dipole-dipole: the spin-off -- Hyperfine van der Waals repulsion between open-shell polar molecules
|-
| Saba Ghasemlou || TCC || Tuesday, Apr-29-2025 || 11:00 || HG01.029 ||
|-
| Kevin Perez || TCC || Monday, Apr-28-2025 || 12:30 || HG01.029 ||
|-
| Carlo Saporiti || Milan || Tuesday, Apr-22-2025 || 12:30 || HG01.029 ||
|-
| Kang Feng || Southern University of Science and Technology, China || Thursday, April-17-2025 || 14:00 || Online || Constructing Initial Wave Packets for Low Collision Energies in a Time-Dependent Method for Elastic and Inelastic Scattering
|-
| Ad van der Avoird || TCC || Monday, Mar-31-2025 || 12:30 || HG01.029 || Quantum tunneling in Van der Waals and hydrogen bonded dimers
|-
| Tom Speelman || TCC || Monday, Mar-24-2025 || 12:30 || HG01.029 ||
|-
| Hanwei Yang || Peking University || Monday, Mar-17-2025 || 10:00 || Zoom ||
|-
| Roel van de Ven || TCC || Monday, Mar-10-2025 || 12:30 || HG01.029 || Finding a needle in a needlestack: Leveraging vibrational spectra and machine learning to guide conformational search
|-
| Dipanshu Kumar || TCC || Monday, Feb-24-2025 || 12:30 || HG01.029 || Computational route for early detection of hemoglobin disorders
|-
| Jan Meisner || HHU Dusseldorf || Tuesday, Feb-18-2025 || 14:30 || Mercator ||
|-
| Joseph Salaris || TCC || Monday, Feb-10-2025 || 12:30 || HG01.029 || Astrochemical Kinetic Monte Carlo Modeling of Ammonium Salts
|-
| Nikhila Chandran || TCC || Monday, Feb-03-2025 || 12:30 || HG01.029 ||
|-
| Herma Cuppen || TCC || Monday, Jan-27-2025 || 12:30 || HG01.029 ||
|-
| Tom Speelman || TCC || Monday, Dec-09-2024 || 12:30 || HG00.308 ||
|-
| Dipanshu Kumar || TCC || Tuesday, Nov-26-2024 || 12:30 || HG00.308 || Practice for CHAINS -- Adsorption of ethanol in H-ZSM-5
|-
| Thomas thevenet || Sorbonne || Tuesday, Nov-26-2024 || 12:30 || HG00.308 || Super Acid Chemistry in Icy Giants' Interiors
|-
| Hubert Jozwiak || Torun || Monday, Nov-18-2024 || 12:45 || HG00.308 || Collisions of simple molecules for fundamental studies
|-
| Carlo Saporiti || Milan || Monday, Nov-11-2024 || 12:45 || HG00.308 ||
|-
| Hannes Jónsson || Iceland || Tuesday, Nov-05-2024 || 13:30 || Mercator 3 ||
|-
| Etienne Walraven || TCC || Monday, Sep-30-2024 || 12:45 || HG00.308 || Colliding Ammonia: a dipole-dipole story, Or is it...?
|-
| Gilles de Wijs || TCC || Monday, Sep-23-2024 || 12:45 || HG00.308 ||
|-
| Nikhila Chandran || TCC || Monday, Sep-16-2024 || 12:45 || HG00.308 || Collision induced absorption spectra for interacting pairs of heteroatoms
|-
| Roel van de Ven || TCC || Thursday, Sep-05-2024 || 11:00 || Transitorium 1.018 || Finding a needle in a needlestack: Leveraging vibrational spectra and machine learning to guide conformational search
|-
| Tobias Dijkhuis || TCC || Thursday, July-04-2024 || 11:00 || HG || Accurate and Efficient Crystal Structure Prediction using Bayesian Optimization
|-
| Gilles de Wijs || TCC || Thursday, June-27-2024 || 11:00 || HG01.029 ||
|-
| Dipanshu Kumar || TCC || Thursday, June-20-2024 || 11:00 || HG01.029 || The fate of the hesitating proton: Ethanol Adsorption in H-MFI
|-
| Ad van der Avoird || TCC || Thursday, June-13-2024 || 11:00 || HG01.029 || Para-ortho H2 conversion by collisions with O2 and NO
|-
| Joseph Salaris || TCC || Thursday, June-06-2024 || 11:00 || HG00.065 || Project update: development of grid KMC model
|-
| Jesse Voorhorst || Deventer || Thursday, May-23-2024 || 11:00 || HG00.065 ||
|-
| Tom Speelman || TCC || Thursday, May-16-2024 || 11:00 || HG00.065 || Spin-Orbit Coupled Calculation of NMR Shieldings
|-
| Marlene Bosquez || Budapest || Thursday, April-25-2024 || 11:00 || HG00.065 || Raman spectroscopy of thymine and uracil
|-
| Tijs Karman || RU || Thursday, April-18-2024 || 11:00 || HG00.304 || BEC of dipolar molecules
|-
| Jasper v/d Kraats || TU/e || Thursday, April-11-2024 || 11:00 || HG00.304 || Non-equilibrium correlation dynamics in the unitary Bose gas
|-
| Etienne Walraven || TCC || Tuesday, April-02-2024 || 11:00 || HG00.023 || Ultracold molecules: how not to lose them -- A step towards larger molecular quantum computers
|-
| Herma Cuppen || TCC || Tuesday, March-26-2024 || 11:00 || HG01.029 ||
|-
| Yuly Chamorro Mena || Groningen || Tuesday, March-19-2024 || 11:00 || HG01.029 ||
|-
| Roel van de Ven || TCC || Tuesday, March-05-2024 || 11:00 || HG01.029 || Building blocks for accelerating conformational search using vibrational spectra and machine learning
|-
| Etienne Walraven || TCC || Tuesday, February-20-2024 || 11:00 || HG01.029 || Rotational Repulsion: Rotational state dependence of interactions between polar molecules
|-
| Hashem Jabor || TCC || Tuesday, February-13-2024 || 11:00 || HG00.308 ||
|-
| Sasha Kiuberis || TCC || Tuesday, February-06-2024 || 11:00 || HG00.308 ||
|-
| Joseph Salaris || TCC || Tuesday, December-12-2023 || 11:00 || Mercator 3, 03.057 || ERS Ice Age modeling project
|-
| Zeno van den Heuvel || TCC || Tuesday, December-05-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Kevin Pérez || TCC || Tuesday, November-21-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Nikhila Chandran || TCC || Tuesday, November-14-2023 || 11:00 || Mercator 3, 03.057 || Comprehensive calculation of collision induced absorption spectra for HITRAN database
|-
| Tobias Dijkhuis || TCC || Tuesday, November-07-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Dian Schrauwen || TCC || Tuesday, October-31-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Dipanshu Kumar || TCC || Tuesday, October-24-2023 || 11:00 || Mercator 3, 03.057 || Revealing the unique role of water in the formation of benzothiazoles
|-
| Marijn Man || TCC || Tuesday, October-03-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Tom Speelman || TCC || Tuesday, July-04-2023 || 11:00 || HG00.506 || Double-edged approach to Ab Initio Solid-state NMR Shieldings
|-
| Dian Schrauwen || TCC || Tuesday, June-20-2023 || 11:00 || HG00.506 || On-resonance infrared irradiation of interstellar ice analogues
|-
| Gerrit C. Groenenboom || TCC || Tuesday, June-13-2023 || 11:00 || HG00.506 || Diabatic states for CCH+
|-
| Kevin Perez Alvarez || Groningen || MONDAY, June-12-2023 || 13:30 || HG02.032 || Radiative Association of Diatomic Molecules: in the Interstellar Medium
|-
| Roel van de Ven || TCC || Tuesday, June-06-2023 || 11:00 || HG00.506 || Building blocks for accelerating conformational search using vibrational spectra
|-
| Joseph Salaris || TCC || Tuesday, May-30-2023 || 11:00 || HG00.310 || Kinetic Monte Carlo (KMC) simulation of interstellar ice layers
|-
| Brian Ferrari || Leiden || Tuesday, May-23-2023 || 11:00 || HG00.303 || Floating in Space: How to Treat the Weak Interaction between CO Molecules in Interstellar Ices
|-
| Bernd Ensing || UvA || Wednesday, May-17-2023 || 10:15 || HG00.514 || Chemical data science entering the fifth paradigm of scientific discoveryspectroscopy in thermotropic Liquid Crystals
|-
| Balakrishnan Naduvalath || University of Nevada || Monday, May-15-2023 || 11:00 || HG00.303 || Chemistry in the Extreme Quantum Regime
|-
| Laura Cattaneo || Max-Planck-Institut,Heidelberg || Thursday, May-11-2023 || 16:30 || HG00.310 || THz spectroscopy in thermotropic Liquid Crystals
|-
| Daniel Stuefer || TCC || Tuesday, May-9-2023 || 11:00 || HG00.506 ||
|-
| Etienne Walraven || TCC || Tuesday, April-11-2023 || 11:00 || HG00.506 || How to become the chosen one: Deterministic tweezer loading of ultracold molecules
|-
| Dipanshu Kumar || TCC || Tuesday, March-21-2023 || 11:00 || HG02.028 || Hybrid QM:QM methods for adsorption of ethanol in H-MFI
|-
| Jacqueline Zeitler || TCC || Tuesday, March-14-2023 || 11:00 || HG02.028 || tba
|-
| Kim Steenbakkers || TCC || Tuesday, March-7-2023 || 11:00 || HG02.028 || The rare-gas effect on Renner-Teller molecules
|-
| Tijs Karman || TCC || Tuesday, February-28-2023 || 11:00 || HG02.028 || Thermalization
|-
| Ad van der Avoird || TCC || Tuesday, February-14-2023 || 11:00 || HG02.028 || Rovibrational transition rates in molecular collisions for astrophysical modeling
|-
| Gilles de Wijs || TCC || Tuesday, February-07-2023 || 11:00 || HG02.028 || Progress report on GIPAW NMR shielding with spin-orbit
|-
| Aleksandra Kiuberis || Groningen || Thursday, December-08-2022 || 11:00 || Zoom || Theoretical study of exotic molecules
|-
| Dipanshu Kumar || TCC || Thursday, November-24-2022 || 11:00 || HG00.506 || Understanding the mechanism of water catalyzed reactions of 2-Methylbenzothiazole using metadynamics
|-
| Amjad Sharafeddien || TCC || Thursday, November-17-2022 || 11:00 || HG00.506 || Field control of molecular collisions
|-
| Ahmad Adam || Wuppertal || Thursday, November-10-2022 || 11:00 || zoom || The Internal Motion of a Free Radical: A Variational Approach
|-
| Nicolo' Villa || Polimi Milano || Thursday, November-03-2022 || 11:00 || HG00.506 || Modelling the adsorption of organic friction modifiers on steel surfaces
|-
| Roel van de Ven || TCC || Thursday, October-27-2022 || 11:00 || HG00.506 || Accelerating the conformational search by combining neural networks and vibrational spectroscopy
|-
| Kim Steenbakkers || FELIX+TCC || Thursday, October-20-2022 || 11:00 || HG00.506 || Probing covalent binding of noble gases: Proof of principle study with ArOH+
|-
| Carlos Rocha || Leiden || Thursday, October-06-2022 || 11:00 || HG00.506 and Zoom || Potential energy surfaces of astrochemically relevant molecules: a short story in several acts
|-
| Tom Speelman || TCC || Thursday, September-29-2022 || 11:00 || HG00.506 || Molecular Dynamics of CO2, H2O and H2 in Mg-MOF74
|-
| Marijn Man|| TCC || Thursday, September-1-2022 || 11:00 || HG03.085 and Zoom || Practice for CHAINS -- short talk
|-
| Jop Wolffs || TCC || Tuesday, July-12-2022 || 15:00 || HG03.054 and Zoom || A DFT study of the magneto-elastic and magnetocaloric properties of new candidate materials for room temperature refrigeration
|-
| Gilles A. de Wijs || TCC || Tuesday, July-05-2022 || 11:00 || HG02.053 and Zoom || Developments concerning NMR parameters: testing and application
|-
| Lele Fang || TCC || Tuesday, June-28-2022 || 11:00 || HG02.053 and Zoom || Investigation of anion mobility in YOH with computational first-principles methods
|-
| Daria Galimberti || TCC || Tuesday, June-21-2022 || 11:00 || HG03.085 and Zoom || Vibrational Circular Dichroism from DFT-MD simulations
|-
| Bas van Beek || VU || Tuesday, June-14-2022 || 11:00 || Zoom || CAT: A Compound Attachment Tool for the construction of composite organic-inorganic chemical species
|-
| Dipanshu Kumar || TCC || Tuesday, June-07-2022 || 11:00 || HG03.085 and Zoom || Hybrid QM:QM methods for adsorption of ethanol in H-MFI
|-
| Prof. Gerrit Groenenboom || TCC || Tuesday, May-31-2022 || 11:00 || HG03.085 and Zoom || Computing intensities in Renner-Teller spectra
|-
| Pascal Vermeeren || VU || Tuesday, May-24-2022 || 11:00 || Zoom || Iminium Catalysis and the Story of Asynchronicity
|-
| Tijs Karman || TCC || Tuesday, May-10-2022 || 11:00 || HG03.085 and zoom || Improv
|-
| Bauke Smits || Leiden || Tuesday, April-26-2022 || 11:00 || Zoom || Accurate Description of the Quantum Dynamical Surface Temperature Effects on the Dissociative Chemisorption of H2 from Cu(111)
|-
| Malek Ben Khalifa || KU Leuven || Tuesday, April-05-2022 || 11:00 || Zoom || Inelastic scattering of interstellar Methyl isocyanide (CH3NC) by Helium : Cross-sections and rate coefficients for A− and E−CH3NC-He
|-
| Gijs Schaftenaar || TCC || Tuesday, March-29-2022 || 11:00 || Zoom || tba
|-
| Erwan Privat || TCC || Tuesday, March-22-2022 || 11:00 || Zoom || tba
|-
| Marijn Man || TCC || Tuesday, March-8-2022 || 11:00 || Zoom || tba
|-
| Prof. Herma Cuppen || TCC || Tuesday, February-22-2022 || 11:00 || Zoom || tba
|-
| Alberto Pérez de Alba Ortíz || Utrecht || Tuesday, February-15-2022 || 11:00 || Zoom || Traversing the free-energy pathways of intricate biomolecular processes
|-
| Etienne Walraven || TCC || Tuesday, February-8-2022 || 11:00 || Zoom || Nuclear tunneling events in low-temperature glasses
|-
| Ad van der Avoird || TCC || Tuesday, February-1-2022 || 11:00 || Zoom || The ammonia dimer story
|-
| Bernadette Mohr || UvA || Tuesday, December-14-2021 || 11:00 || Zoom || Rational discovery of cardiolipin-selective small molecules by coarse-grained high-throughput simulations
|-
| Saba Ghasemlou || TCC || Tuesday, November-23-2021 || 11:00 || Zoom || tba
|-
| Maximilian Menger || Groningen || Tuesday, November-16-2021 || 11:00 || Zoom || Non-adiabatic Molecular Dynamics: A data-driven approach
|-
| Prof. Herma Cuppen || TCC || Tuesday, November-02-2021 || 11:00 || Zoom || Energy dissipation and restructuring in interstellar ice
|-
| Jesús Pérez Ríos || Fritz Haber || Tuesday, October-26-2021 || 11:00 || Zoom || Few-body processes in atom-ion hybrid systems
|-
| Dipanshu Kumar || TCC || Tuesday, October-19-2021 || 11:00 || Zoom || Energy transfer in formaldehyde-graphene collision
|-
| Alice Cuzzocrea || Twente || Tuesday, October-05-2021 || 11:00 || Zoom || Modeling photo-excitations with quantum Monte Carlo
|-
| Prof. Gerrit Groenenboom || TCC || Tuesday, September-28-2021 || 11:00 || Zoom || Anharmonic vibrations
|-
| Caroline Stadler || TCC || Tuesday, July-27-2021 || 11:00 || Zoom || The gas-grain modelling of the chemical evolution of molecular clouds as a function of metallicity
|-
| Flavio Siro Brigiano || VU Brussel || Tuesday, July-22-2021 || 11:00 || Zoom || Reactivity at aqueous interfaces by enhanced sampling MD simulations
|-
| MSc Saba Ghasemlou || TCC || Tuesday, July-13-2021 || 11:00 || Zoom || Simulation of the phase transition in DL-methionine
|-
| Erwan Privat || TCC || Tuesday, July-06-2021 || 11:00 || Zoom || Quantum dynamics of the oxygen isotopic exchange: lifetimes of metastable states of the ozone intermediate complex
|-
| Fabian Berger || HU Berlin || Tuesday, June-29-2021 || 11:00 || Zoom || MD Simulations with Chemical Accuracy - Adsorption in Zeolites
|-
| Daria Galimberti || TCC || Tuesday, June-22-2021 || 11:00 || Zoom || Vibrational specrtra from MD simulations: strengths and weaknesses
|-
| Lieke Geessinck || TCC || Tuesday, June-15-2021 || 11:00 || Zoom || Potential energy surfaces of the tagged Renner Teller ion C2H+
|-
| Mattew D. Frye || Durham University || Tuesday, June-08-2021 || 11:00 || Zoom || tba
|-
| Prof. Herma Cuppen || TCC || Tuesday, June-01-2021 || 11:00 || Zoom || tba
|-
| MSc Kim Steenbakkers || FELIX+TCC || Tuesday, May-25-2021 || 11:00 || Zoom || Elucidation of Renner-Teller and spin-orbit splitting patterns for Ne-C2H+ weakly bound complex
|-
|}

== History, 2011-2016 ==
[http://www.theochem.ru.nl/meeting.html Meetings 2011-2016]

Groupmeeting

2025-12-12T20:36:18Z

Gerritg: /* Group meeting schedule Theoretical and Computational Chemistry */

== Schedule ==

12.30 -- 13.15 on Mondays

* HG00.622, 24 Nov Karl Horn (TU Dortmund)
* HG01.029, 08 Dec Nikhila Chandran

== Group meeting schedule Theoretical and Computational Chemistry ==

{| class="wikitable"
! Name !! from !! date !! time !! location || title
|-
| Nikhila Chandran || TCC || Monday, Dec-08-2025 || 12:30 || HG01.029 || Collision induced absorption
|-
| Karl Horn || TU Dortmund || Monday, Nov-24-2025 || 12:30 || HG00.622 || Feshbach resonances and more in cold collisions between atoms and molecules
|-
| Roel van de Ven || TCC || Monday, Nov-17-2025 || 12:30 || HG01.029 || Finding a needle in a needlestack: interpreting vibrational spectra: the MD-SPEARCH method
|-
| Joseph Salaris || TCC || Monday, Nov-10-2025 || 12:30 || HG01.029 || Implementing Binding Energy Distributions in Astrochemical Rate Equations
|-
| Hubert Jozwiak || TCC || Monday, Nov-03-2025 || 12:30 || HG00.065
|-
| Chiara Picarelli || Milan || Monday, Oct-13-2025 || 12:30 || HG00.065
|-
| Marius Gerlach || HFML-FELIX || Monday, Sep-29-2025 || 12:30 || HG00.065 || Leak-out spectroscopy of Renner-Teller distorted HNCS+
|-
| Hanwei Yang || TCC || Monday, Sep-15-2025 || 12:30 || HG00.065 ||
|-
| Jelena Boskovic || TCC || Monday, May-26-2025 || 12:30 || HG01.029 || Uncovering Non-LTE Processes in Star- and Planet-Forming Regions: Calculating CO₂-He Rovibrational Rates
|-
| Etienne Walraven || TCC || Monday, May-12-2025 || 12:30 || HG01.029 || Dipole-dipole: the spin-off -- Hyperfine van der Waals repulsion between open-shell polar molecules
|-
| Saba Ghasemlou || TCC || Tuesday, Apr-29-2025 || 11:00 || HG01.029 ||
|-
| Kevin Perez || TCC || Monday, Apr-28-2025 || 12:30 || HG01.029 ||
|-
| Carlo Saporiti || Milan || Tuesday, Apr-22-2025 || 12:30 || HG01.029 ||
|-
| Kang Feng || Southern University of Science and Technology, China || Thursday, April-17-2025 || 14:00 || Online || Constructing Initial Wave Packets for Low Collision Energies in a Time-Dependent Method for Elastic and Inelastic Scattering
|-
| Ad van der Avoird || TCC || Monday, Mar-31-2025 || 12:30 || HG01.029 || Quantum tunneling in Van der Waals and hydrogen bonded dimers
|-
| Tom Speelman || TCC || Monday, Mar-24-2025 || 12:30 || HG01.029 ||
|-
| Hanwei Yang || Peking University || Monday, Mar-17-2025 || 10:00 || Zoom ||
|-
| Roel van de Ven || TCC || Monday, Mar-10-2025 || 12:30 || HG01.029 || Finding a needle in a needlestack: Leveraging vibrational spectra and machine learning to guide conformational search
|-
| Dipanshu Kumar || TCC || Monday, Feb-24-2025 || 12:30 || HG01.029 || Computational route for early detection of hemoglobin disorders
|-
| Jan Meisner || HHU Dusseldorf || Tuesday, Feb-18-2025 || 14:30 || Mercator ||
|-
| Joseph Salaris || TCC || Monday, Feb-10-2025 || 12:30 || HG01.029 || Astrochemical Kinetic Monte Carlo Modeling of Ammonium Salts
|-
| Nikhila Chandran || TCC || Monday, Feb-03-2025 || 12:30 || HG01.029 ||
|-
| Herma Cuppen || TCC || Monday, Jan-27-2025 || 12:30 || HG01.029 ||
|-
| Tom Speelman || TCC || Monday, Dec-09-2024 || 12:30 || HG00.308 ||
|-
| Dipanshu Kumar || TCC || Tuesday, Nov-26-2024 || 12:30 || HG00.308 || Practice for CHAINS -- Adsorption of ethanol in H-ZSM-5
|-
| Thomas thevenet || Sorbonne || Tuesday, Nov-26-2024 || 12:30 || HG00.308 || Super Acid Chemistry in Icy Giants' Interiors
|-
| Hubert Jozwiak || Torun || Monday, Nov-18-2024 || 12:45 || HG00.308 || Collisions of simple molecules for fundamental studies
|-
| Carlo Saporiti || Milan || Monday, Nov-11-2024 || 12:45 || HG00.308 ||
|-
| Hannes Jónsson || Iceland || Tuesday, Nov-05-2024 || 13:30 || Mercator 3 ||
|-
| Etienne Walraven || TCC || Monday, Sep-30-2024 || 12:45 || HG00.308 || Colliding Ammonia: a dipole-dipole story, Or is it...?
|-
| Gilles de Wijs || TCC || Monday, Sep-23-2024 || 12:45 || HG00.308 ||
|-
| Nikhila Chandran || TCC || Monday, Sep-16-2024 || 12:45 || HG00.308 || Collision induced absorption spectra for interacting pairs of heteroatoms
|-
| Roel van de Ven || TCC || Thursday, Sep-05-2024 || 11:00 || Transitorium 1.018 || Finding a needle in a needlestack: Leveraging vibrational spectra and machine learning to guide conformational search
|-
| Tobias Dijkhuis || TCC || Thursday, July-04-2024 || 11:00 || HG || Accurate and Efficient Crystal Structure Prediction using Bayesian Optimization
|-
| Gilles de Wijs || TCC || Thursday, June-27-2024 || 11:00 || HG01.029 ||
|-
| Dipanshu Kumar || TCC || Thursday, June-20-2024 || 11:00 || HG01.029 || The fate of the hesitating proton: Ethanol Adsorption in H-MFI
|-
| Ad van der Avoird || TCC || Thursday, June-13-2024 || 11:00 || HG01.029 || Para-ortho H2 conversion by collisions with O2 and NO
|-
| Joseph Salaris || TCC || Thursday, June-06-2024 || 11:00 || HG00.065 || Project update: development of grid KMC model
|-
| Jesse Voorhorst || Deventer || Thursday, May-23-2024 || 11:00 || HG00.065 ||
|-
| Tom Speelman || TCC || Thursday, May-16-2024 || 11:00 || HG00.065 || Spin-Orbit Coupled Calculation of NMR Shieldings
|-
| Marlene Bosquez || Budapest || Thursday, April-25-2024 || 11:00 || HG00.065 || Raman spectroscopy of thymine and uracil
|-
| Tijs Karman || RU || Thursday, April-18-2024 || 11:00 || HG00.304 || BEC of dipolar molecules
|-
| Jasper v/d Kraats || TU/e || Thursday, April-11-2024 || 11:00 || HG00.304 || Non-equilibrium correlation dynamics in the unitary Bose gas
|-
| Etienne Walraven || TCC || Tuesday, April-02-2024 || 11:00 || HG00.023 || Ultracold molecules: how not to lose them -- A step towards larger molecular quantum computers
|-
| Herma Cuppen || TCC || Tuesday, March-26-2024 || 11:00 || HG01.029 ||
|-
| Yuly Chamorro Mena || Groningen || Tuesday, March-19-2024 || 11:00 || HG01.029 ||
|-
| Roel van de Ven || TCC || Tuesday, March-05-2024 || 11:00 || HG01.029 || Building blocks for accelerating conformational search using vibrational spectra and machine learning
|-
| Etienne Walraven || TCC || Tuesday, February-20-2024 || 11:00 || HG01.029 || Rotational Repulsion: Rotational state dependence of interactions between polar molecules
|-
| Hashem Jabor || TCC || Tuesday, February-13-2024 || 11:00 || HG00.308 ||
|-
| Sasha Kiuberis || TCC || Tuesday, February-06-2024 || 11:00 || HG00.308 ||
|-
| Joseph Salaris || TCC || Tuesday, December-12-2023 || 11:00 || Mercator 3, 03.057 || ERS Ice Age modeling project
|-
| Zeno van den Heuvel || TCC || Tuesday, December-05-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Kevin Pérez || TCC || Tuesday, November-21-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Nikhila Chandran || TCC || Tuesday, November-14-2023 || 11:00 || Mercator 3, 03.057 || Comprehensive calculation of collision induced absorption spectra for HITRAN database
|-
| Tobias Dijkhuis || TCC || Tuesday, November-07-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Dian Schrauwen || TCC || Tuesday, October-31-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Dipanshu Kumar || TCC || Tuesday, October-24-2023 || 11:00 || Mercator 3, 03.057 || Revealing the unique role of water in the formation of benzothiazoles
|-
| Marijn Man || TCC || Tuesday, October-03-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Tom Speelman || TCC || Tuesday, July-04-2023 || 11:00 || HG00.506 || Double-edged approach to Ab Initio Solid-state NMR Shieldings
|-
| Dian Schrauwen || TCC || Tuesday, June-20-2023 || 11:00 || HG00.506 || On-resonance infrared irradiation of interstellar ice analogues
|-
| Gerrit C. Groenenboom || TCC || Tuesday, June-13-2023 || 11:00 || HG00.506 || Diabatic states for CCH+
|-
| Kevin Perez Alvarez || Groningen || MONDAY, June-12-2023 || 13:30 || HG02.032 || Radiative Association of Diatomic Molecules: in the Interstellar Medium
|-
| Roel van de Ven || TCC || Tuesday, June-06-2023 || 11:00 || HG00.506 || Building blocks for accelerating conformational search using vibrational spectra
|-
| Joseph Salaris || TCC || Tuesday, May-30-2023 || 11:00 || HG00.310 || Kinetic Monte Carlo (KMC) simulation of interstellar ice layers
|-
| Brian Ferrari || Leiden || Tuesday, May-23-2023 || 11:00 || HG00.303 || Floating in Space: How to Treat the Weak Interaction between CO Molecules in Interstellar Ices
|-
| Bernd Ensing || UvA || Wednesday, May-17-2023 || 10:15 || HG00.514 || Chemical data science entering the fifth paradigm of scientific discoveryspectroscopy in thermotropic Liquid Crystals
|-
| Balakrishnan Naduvalath || University of Nevada || Monday, May-15-2023 || 11:00 || HG00.303 || Chemistry in the Extreme Quantum Regime
|-
| Laura Cattaneo || Max-Planck-Institut,Heidelberg || Thursday, May-11-2023 || 16:30 || HG00.310 || THz spectroscopy in thermotropic Liquid Crystals
|-
| Daniel Stuefer || TCC || Tuesday, May-9-2023 || 11:00 || HG00.506 ||
|-
| Etienne Walraven || TCC || Tuesday, April-11-2023 || 11:00 || HG00.506 || How to become the chosen one: Deterministic tweezer loading of ultracold molecules
|-
| Dipanshu Kumar || TCC || Tuesday, March-21-2023 || 11:00 || HG02.028 || Hybrid QM:QM methods for adsorption of ethanol in H-MFI
|-
| Jacqueline Zeitler || TCC || Tuesday, March-14-2023 || 11:00 || HG02.028 || tba
|-
| Kim Steenbakkers || TCC || Tuesday, March-7-2023 || 11:00 || HG02.028 || The rare-gas effect on Renner-Teller molecules
|-
| Tijs Karman || TCC || Tuesday, February-28-2023 || 11:00 || HG02.028 || Thermalization
|-
| Ad van der Avoird || TCC || Tuesday, February-14-2023 || 11:00 || HG02.028 || Rovibrational transition rates in molecular collisions for astrophysical modeling
|-
| Gilles de Wijs || TCC || Tuesday, February-07-2023 || 11:00 || HG02.028 || Progress report on GIPAW NMR shielding with spin-orbit
|-
| Aleksandra Kiuberis || Groningen || Thursday, December-08-2022 || 11:00 || Zoom || Theoretical study of exotic molecules
|-
| Dipanshu Kumar || TCC || Thursday, November-24-2022 || 11:00 || HG00.506 || Understanding the mechanism of water catalyzed reactions of 2-Methylbenzothiazole using metadynamics
|-
| Amjad Sharafeddien || TCC || Thursday, November-17-2022 || 11:00 || HG00.506 || Field control of molecular collisions
|-
| Ahmad Adam || Wuppertal || Thursday, November-10-2022 || 11:00 || zoom || The Internal Motion of a Free Radical: A Variational Approach
|-
| Nicolo' Villa || Polimi Milano || Thursday, November-03-2022 || 11:00 || HG00.506 || Modelling the adsorption of organic friction modifiers on steel surfaces
|-
| Roel van de Ven || TCC || Thursday, October-27-2022 || 11:00 || HG00.506 || Accelerating the conformational search by combining neural networks and vibrational spectroscopy
|-
| Kim Steenbakkers || FELIX+TCC || Thursday, October-20-2022 || 11:00 || HG00.506 || Probing covalent binding of noble gases: Proof of principle study with ArOH+
|-
| Carlos Rocha || Leiden || Thursday, October-06-2022 || 11:00 || HG00.506 and Zoom || Potential energy surfaces of astrochemically relevant molecules: a short story in several acts
|-
| Tom Speelman || TCC || Thursday, September-29-2022 || 11:00 || HG00.506 || Molecular Dynamics of CO2, H2O and H2 in Mg-MOF74
|-
| Marijn Man|| TCC || Thursday, September-1-2022 || 11:00 || HG03.085 and Zoom || Practice for CHAINS -- short talk
|-
| Jop Wolffs || TCC || Tuesday, July-12-2022 || 15:00 || HG03.054 and Zoom || A DFT study of the magneto-elastic and magnetocaloric properties of new candidate materials for room temperature refrigeration
|-
| Gilles A. de Wijs || TCC || Tuesday, July-05-2022 || 11:00 || HG02.053 and Zoom || Developments concerning NMR parameters: testing and application
|-
| Lele Fang || TCC || Tuesday, June-28-2022 || 11:00 || HG02.053 and Zoom || Investigation of anion mobility in YOH with computational first-principles methods
|-
| Daria Galimberti || TCC || Tuesday, June-21-2022 || 11:00 || HG03.085 and Zoom || Vibrational Circular Dichroism from DFT-MD simulations
|-
| Bas van Beek || VU || Tuesday, June-14-2022 || 11:00 || Zoom || CAT: A Compound Attachment Tool for the construction of composite organic-inorganic chemical species
|-
| Dipanshu Kumar || TCC || Tuesday, June-07-2022 || 11:00 || HG03.085 and Zoom || Hybrid QM:QM methods for adsorption of ethanol in H-MFI
|-
| Prof. Gerrit Groenenboom || TCC || Tuesday, May-31-2022 || 11:00 || HG03.085 and Zoom || Computing intensities in Renner-Teller spectra
|-
| Pascal Vermeeren || VU || Tuesday, May-24-2022 || 11:00 || Zoom || Iminium Catalysis and the Story of Asynchronicity
|-
| Tijs Karman || TCC || Tuesday, May-10-2022 || 11:00 || HG03.085 and zoom || Improv
|-
| Bauke Smits || Leiden || Tuesday, April-26-2022 || 11:00 || Zoom || Accurate Description of the Quantum Dynamical Surface Temperature Effects on the Dissociative Chemisorption of H2 from Cu(111)
|-
| Malek Ben Khalifa || KU Leuven || Tuesday, April-05-2022 || 11:00 || Zoom || Inelastic scattering of interstellar Methyl isocyanide (CH3NC) by Helium : Cross-sections and rate coefficients for A− and E−CH3NC-He
|-
| Gijs Schaftenaar || TCC || Tuesday, March-29-2022 || 11:00 || Zoom || tba
|-
| Erwan Privat || TCC || Tuesday, March-22-2022 || 11:00 || Zoom || tba
|-
| Marijn Man || TCC || Tuesday, March-8-2022 || 11:00 || Zoom || tba
|-
| Prof. Herma Cuppen || TCC || Tuesday, February-22-2022 || 11:00 || Zoom || tba
|-
| Alberto Pérez de Alba Ortíz || Utrecht || Tuesday, February-15-2022 || 11:00 || Zoom || Traversing the free-energy pathways of intricate biomolecular processes
|-
| Etienne Walraven || TCC || Tuesday, February-8-2022 || 11:00 || Zoom || Nuclear tunneling events in low-temperature glasses
|-
| Ad van der Avoird || TCC || Tuesday, February-1-2022 || 11:00 || Zoom || The ammonia dimer story
|-
| Bernadette Mohr || UvA || Tuesday, December-14-2021 || 11:00 || Zoom || Rational discovery of cardiolipin-selective small molecules by coarse-grained high-throughput simulations
|-
| Saba Ghasemlou || TCC || Tuesday, November-23-2021 || 11:00 || Zoom || tba
|-
| Maximilian Menger || Groningen || Tuesday, November-16-2021 || 11:00 || Zoom || Non-adiabatic Molecular Dynamics: A data-driven approach
|-
| Prof. Herma Cuppen || TCC || Tuesday, November-02-2021 || 11:00 || Zoom || Energy dissipation and restructuring in interstellar ice
|-
| Jesús Pérez Ríos || Fritz Haber || Tuesday, October-26-2021 || 11:00 || Zoom || Few-body processes in atom-ion hybrid systems
|-
| Dipanshu Kumar || TCC || Tuesday, October-19-2021 || 11:00 || Zoom || Energy transfer in formaldehyde-graphene collision
|-
| Alice Cuzzocrea || Twente || Tuesday, October-05-2021 || 11:00 || Zoom || Modeling photo-excitations with quantum Monte Carlo
|-
| Prof. Gerrit Groenenboom || TCC || Tuesday, September-28-2021 || 11:00 || Zoom || Anharmonic vibrations
|-
| Caroline Stadler || TCC || Tuesday, July-27-2021 || 11:00 || Zoom || The gas-grain modelling of the chemical evolution of molecular clouds as a function of metallicity
|-
| Flavio Siro Brigiano || VU Brussel || Tuesday, July-22-2021 || 11:00 || Zoom || Reactivity at aqueous interfaces by enhanced sampling MD simulations
|-
| MSc Saba Ghasemlou || TCC || Tuesday, July-13-2021 || 11:00 || Zoom || Simulation of the phase transition in DL-methionine
|-
| Erwan Privat || TCC || Tuesday, July-06-2021 || 11:00 || Zoom || Quantum dynamics of the oxygen isotopic exchange: lifetimes of metastable states of the ozone intermediate complex
|-
| Fabian Berger || HU Berlin || Tuesday, June-29-2021 || 11:00 || Zoom || MD Simulations with Chemical Accuracy - Adsorption in Zeolites
|-
| Daria Galimberti || TCC || Tuesday, June-22-2021 || 11:00 || Zoom || Vibrational specrtra from MD simulations: strengths and weaknesses
|-
| Lieke Geessinck || TCC || Tuesday, June-15-2021 || 11:00 || Zoom || Potential energy surfaces of the tagged Renner Teller ion C2H+
|-
| Mattew D. Frye || Durham University || Tuesday, June-08-2021 || 11:00 || Zoom || tba
|-
| Prof. Herma Cuppen || TCC || Tuesday, June-01-2021 || 11:00 || Zoom || tba
|-
| MSc Kim Steenbakkers || FELIX+TCC || Tuesday, May-25-2021 || 11:00 || Zoom || Elucidation of Renner-Teller and spin-orbit splitting patterns for Ne-C2H+ weakly bound complex
|-
|}

== History, 2011-2016 ==
[http://www.theochem.ru.nl/meeting.html Meetings 2011-2016]

Groupmeeting

2025-11-20T20:52:37Z

Gerritg: /* Group meeting schedule Theoretical and Computational Chemistry */

== Schedule ==

12.30 -- 13.15 on Mondays

* HG00.622, 24 Nov Karl Horn (TU Dortmund)
* HG01.029, 08 Dec Nikhila Chandran

== Group meeting schedule Theoretical and Computational Chemistry ==

{| class="wikitable"
! Name !! from !! date !! time !! location || title
|-
| Karl Horn || TU Dortmund || Monday, Nov-24-2025 || 12:30 || HG00.622 || Feshbach resonances and more in cold collisions between atoms and molecules
|-
| Roel van de Ven || TCC || Monday, Nov-17-2025 || 12:30 || HG01.029 || Finding a needle in a needlestack: interpreting vibrational spectra: the MD-SPEARCH method
|-
| Joseph Salaris || TCC || Monday, Nov-10-2025 || 12:30 || HG01.029 || Implementing Binding Energy Distributions in Astrochemical Rate Equations
|-
| Hubert Jozwiak || TCC || Monday, Nov-03-2025 || 12:30 || HG00.065
|-
| Chiara Picarelli || Milan || Monday, Oct-13-2025 || 12:30 || HG00.065
|-
| Marius Gerlach || HFML-FELIX || Monday, Sep-29-2025 || 12:30 || HG00.065 || Leak-out spectroscopy of Renner-Teller distorted HNCS+
|-
| Hanwei Yang || TCC || Monday, Sep-15-2025 || 12:30 || HG00.065 ||
|-
| Jelena Boskovic || TCC || Monday, May-26-2025 || 12:30 || HG01.029 || Uncovering Non-LTE Processes in Star- and Planet-Forming Regions: Calculating CO₂-He Rovibrational Rates
|-
| Etienne Walraven || TCC || Monday, May-12-2025 || 12:30 || HG01.029 || Dipole-dipole: the spin-off -- Hyperfine van der Waals repulsion between open-shell polar molecules
|-
| Saba Ghasemlou || TCC || Tuesday, Apr-29-2025 || 11:00 || HG01.029 ||
|-
| Kevin Perez || TCC || Monday, Apr-28-2025 || 12:30 || HG01.029 ||
|-
| Carlo Saporiti || Milan || Tuesday, Apr-22-2025 || 12:30 || HG01.029 ||
|-
| Kang Feng || Southern University of Science and Technology, China || Thursday, April-17-2025 || 14:00 || Online || Constructing Initial Wave Packets for Low Collision Energies in a Time-Dependent Method for Elastic and Inelastic Scattering
|-
| Ad van der Avoird || TCC || Monday, Mar-31-2025 || 12:30 || HG01.029 || Quantum tunneling in Van der Waals and hydrogen bonded dimers
|-
| Tom Speelman || TCC || Monday, Mar-24-2025 || 12:30 || HG01.029 ||
|-
| Hanwei Yang || Peking University || Monday, Mar-17-2025 || 10:00 || Zoom ||
|-
| Roel van de Ven || TCC || Monday, Mar-10-2025 || 12:30 || HG01.029 || Finding a needle in a needlestack: Leveraging vibrational spectra and machine learning to guide conformational search
|-
| Dipanshu Kumar || TCC || Monday, Feb-24-2025 || 12:30 || HG01.029 || Computational route for early detection of hemoglobin disorders
|-
| Jan Meisner || HHU Dusseldorf || Tuesday, Feb-18-2025 || 14:30 || Mercator ||
|-
| Joseph Salaris || TCC || Monday, Feb-10-2025 || 12:30 || HG01.029 || Astrochemical Kinetic Monte Carlo Modeling of Ammonium Salts
|-
| Nikhila Chandran || TCC || Monday, Feb-03-2025 || 12:30 || HG01.029 ||
|-
| Herma Cuppen || TCC || Monday, Jan-27-2025 || 12:30 || HG01.029 ||
|-
| Tom Speelman || TCC || Monday, Dec-09-2024 || 12:30 || HG00.308 ||
|-
| Dipanshu Kumar || TCC || Tuesday, Nov-26-2024 || 12:30 || HG00.308 || Practice for CHAINS -- Adsorption of ethanol in H-ZSM-5
|-
| Thomas thevenet || Sorbonne || Tuesday, Nov-26-2024 || 12:30 || HG00.308 || Super Acid Chemistry in Icy Giants' Interiors
|-
| Hubert Jozwiak || Torun || Monday, Nov-18-2024 || 12:45 || HG00.308 || Collisions of simple molecules for fundamental studies
|-
| Carlo Saporiti || Milan || Monday, Nov-11-2024 || 12:45 || HG00.308 ||
|-
| Hannes Jónsson || Iceland || Tuesday, Nov-05-2024 || 13:30 || Mercator 3 ||
|-
| Etienne Walraven || TCC || Monday, Sep-30-2024 || 12:45 || HG00.308 || Colliding Ammonia: a dipole-dipole story, Or is it...?
|-
| Gilles de Wijs || TCC || Monday, Sep-23-2024 || 12:45 || HG00.308 ||
|-
| Nikhila Chandran || TCC || Monday, Sep-16-2024 || 12:45 || HG00.308 || Collision induced absorption spectra for interacting pairs of heteroatoms
|-
| Roel van de Ven || TCC || Thursday, Sep-05-2024 || 11:00 || Transitorium 1.018 || Finding a needle in a needlestack: Leveraging vibrational spectra and machine learning to guide conformational search
|-
| Tobias Dijkhuis || TCC || Thursday, July-04-2024 || 11:00 || HG || Accurate and Efficient Crystal Structure Prediction using Bayesian Optimization
|-
| Gilles de Wijs || TCC || Thursday, June-27-2024 || 11:00 || HG01.029 ||
|-
| Dipanshu Kumar || TCC || Thursday, June-20-2024 || 11:00 || HG01.029 || The fate of the hesitating proton: Ethanol Adsorption in H-MFI
|-
| Ad van der Avoird || TCC || Thursday, June-13-2024 || 11:00 || HG01.029 || Para-ortho H2 conversion by collisions with O2 and NO
|-
| Joseph Salaris || TCC || Thursday, June-06-2024 || 11:00 || HG00.065 || Project update: development of grid KMC model
|-
| Jesse Voorhorst || Deventer || Thursday, May-23-2024 || 11:00 || HG00.065 ||
|-
| Tom Speelman || TCC || Thursday, May-16-2024 || 11:00 || HG00.065 || Spin-Orbit Coupled Calculation of NMR Shieldings
|-
| Marlene Bosquez || Budapest || Thursday, April-25-2024 || 11:00 || HG00.065 || Raman spectroscopy of thymine and uracil
|-
| Tijs Karman || RU || Thursday, April-18-2024 || 11:00 || HG00.304 || BEC of dipolar molecules
|-
| Jasper v/d Kraats || TU/e || Thursday, April-11-2024 || 11:00 || HG00.304 || Non-equilibrium correlation dynamics in the unitary Bose gas
|-
| Etienne Walraven || TCC || Tuesday, April-02-2024 || 11:00 || HG00.023 || Ultracold molecules: how not to lose them -- A step towards larger molecular quantum computers
|-
| Herma Cuppen || TCC || Tuesday, March-26-2024 || 11:00 || HG01.029 ||
|-
| Yuly Chamorro Mena || Groningen || Tuesday, March-19-2024 || 11:00 || HG01.029 ||
|-
| Roel van de Ven || TCC || Tuesday, March-05-2024 || 11:00 || HG01.029 || Building blocks for accelerating conformational search using vibrational spectra and machine learning
|-
| Etienne Walraven || TCC || Tuesday, February-20-2024 || 11:00 || HG01.029 || Rotational Repulsion: Rotational state dependence of interactions between polar molecules
|-
| Hashem Jabor || TCC || Tuesday, February-13-2024 || 11:00 || HG00.308 ||
|-
| Sasha Kiuberis || TCC || Tuesday, February-06-2024 || 11:00 || HG00.308 ||
|-
| Joseph Salaris || TCC || Tuesday, December-12-2023 || 11:00 || Mercator 3, 03.057 || ERS Ice Age modeling project
|-
| Zeno van den Heuvel || TCC || Tuesday, December-05-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Kevin Pérez || TCC || Tuesday, November-21-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Nikhila Chandran || TCC || Tuesday, November-14-2023 || 11:00 || Mercator 3, 03.057 || Comprehensive calculation of collision induced absorption spectra for HITRAN database
|-
| Tobias Dijkhuis || TCC || Tuesday, November-07-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Dian Schrauwen || TCC || Tuesday, October-31-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Dipanshu Kumar || TCC || Tuesday, October-24-2023 || 11:00 || Mercator 3, 03.057 || Revealing the unique role of water in the formation of benzothiazoles
|-
| Marijn Man || TCC || Tuesday, October-03-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Tom Speelman || TCC || Tuesday, July-04-2023 || 11:00 || HG00.506 || Double-edged approach to Ab Initio Solid-state NMR Shieldings
|-
| Dian Schrauwen || TCC || Tuesday, June-20-2023 || 11:00 || HG00.506 || On-resonance infrared irradiation of interstellar ice analogues
|-
| Gerrit C. Groenenboom || TCC || Tuesday, June-13-2023 || 11:00 || HG00.506 || Diabatic states for CCH+
|-
| Kevin Perez Alvarez || Groningen || MONDAY, June-12-2023 || 13:30 || HG02.032 || Radiative Association of Diatomic Molecules: in the Interstellar Medium
|-
| Roel van de Ven || TCC || Tuesday, June-06-2023 || 11:00 || HG00.506 || Building blocks for accelerating conformational search using vibrational spectra
|-
| Joseph Salaris || TCC || Tuesday, May-30-2023 || 11:00 || HG00.310 || Kinetic Monte Carlo (KMC) simulation of interstellar ice layers
|-
| Brian Ferrari || Leiden || Tuesday, May-23-2023 || 11:00 || HG00.303 || Floating in Space: How to Treat the Weak Interaction between CO Molecules in Interstellar Ices
|-
| Bernd Ensing || UvA || Wednesday, May-17-2023 || 10:15 || HG00.514 || Chemical data science entering the fifth paradigm of scientific discoveryspectroscopy in thermotropic Liquid Crystals
|-
| Balakrishnan Naduvalath || University of Nevada || Monday, May-15-2023 || 11:00 || HG00.303 || Chemistry in the Extreme Quantum Regime
|-
| Laura Cattaneo || Max-Planck-Institut,Heidelberg || Thursday, May-11-2023 || 16:30 || HG00.310 || THz spectroscopy in thermotropic Liquid Crystals
|-
| Daniel Stuefer || TCC || Tuesday, May-9-2023 || 11:00 || HG00.506 ||
|-
| Etienne Walraven || TCC || Tuesday, April-11-2023 || 11:00 || HG00.506 || How to become the chosen one: Deterministic tweezer loading of ultracold molecules
|-
| Dipanshu Kumar || TCC || Tuesday, March-21-2023 || 11:00 || HG02.028 || Hybrid QM:QM methods for adsorption of ethanol in H-MFI
|-
| Jacqueline Zeitler || TCC || Tuesday, March-14-2023 || 11:00 || HG02.028 || tba
|-
| Kim Steenbakkers || TCC || Tuesday, March-7-2023 || 11:00 || HG02.028 || The rare-gas effect on Renner-Teller molecules
|-
| Tijs Karman || TCC || Tuesday, February-28-2023 || 11:00 || HG02.028 || Thermalization
|-
| Ad van der Avoird || TCC || Tuesday, February-14-2023 || 11:00 || HG02.028 || Rovibrational transition rates in molecular collisions for astrophysical modeling
|-
| Gilles de Wijs || TCC || Tuesday, February-07-2023 || 11:00 || HG02.028 || Progress report on GIPAW NMR shielding with spin-orbit
|-
| Aleksandra Kiuberis || Groningen || Thursday, December-08-2022 || 11:00 || Zoom || Theoretical study of exotic molecules
|-
| Dipanshu Kumar || TCC || Thursday, November-24-2022 || 11:00 || HG00.506 || Understanding the mechanism of water catalyzed reactions of 2-Methylbenzothiazole using metadynamics
|-
| Amjad Sharafeddien || TCC || Thursday, November-17-2022 || 11:00 || HG00.506 || Field control of molecular collisions
|-
| Ahmad Adam || Wuppertal || Thursday, November-10-2022 || 11:00 || zoom || The Internal Motion of a Free Radical: A Variational Approach
|-
| Nicolo' Villa || Polimi Milano || Thursday, November-03-2022 || 11:00 || HG00.506 || Modelling the adsorption of organic friction modifiers on steel surfaces
|-
| Roel van de Ven || TCC || Thursday, October-27-2022 || 11:00 || HG00.506 || Accelerating the conformational search by combining neural networks and vibrational spectroscopy
|-
| Kim Steenbakkers || FELIX+TCC || Thursday, October-20-2022 || 11:00 || HG00.506 || Probing covalent binding of noble gases: Proof of principle study with ArOH+
|-
| Carlos Rocha || Leiden || Thursday, October-06-2022 || 11:00 || HG00.506 and Zoom || Potential energy surfaces of astrochemically relevant molecules: a short story in several acts
|-
| Tom Speelman || TCC || Thursday, September-29-2022 || 11:00 || HG00.506 || Molecular Dynamics of CO2, H2O and H2 in Mg-MOF74
|-
| Marijn Man|| TCC || Thursday, September-1-2022 || 11:00 || HG03.085 and Zoom || Practice for CHAINS -- short talk
|-
| Jop Wolffs || TCC || Tuesday, July-12-2022 || 15:00 || HG03.054 and Zoom || A DFT study of the magneto-elastic and magnetocaloric properties of new candidate materials for room temperature refrigeration
|-
| Gilles A. de Wijs || TCC || Tuesday, July-05-2022 || 11:00 || HG02.053 and Zoom || Developments concerning NMR parameters: testing and application
|-
| Lele Fang || TCC || Tuesday, June-28-2022 || 11:00 || HG02.053 and Zoom || Investigation of anion mobility in YOH with computational first-principles methods
|-
| Daria Galimberti || TCC || Tuesday, June-21-2022 || 11:00 || HG03.085 and Zoom || Vibrational Circular Dichroism from DFT-MD simulations
|-
| Bas van Beek || VU || Tuesday, June-14-2022 || 11:00 || Zoom || CAT: A Compound Attachment Tool for the construction of composite organic-inorganic chemical species
|-
| Dipanshu Kumar || TCC || Tuesday, June-07-2022 || 11:00 || HG03.085 and Zoom || Hybrid QM:QM methods for adsorption of ethanol in H-MFI
|-
| Prof. Gerrit Groenenboom || TCC || Tuesday, May-31-2022 || 11:00 || HG03.085 and Zoom || Computing intensities in Renner-Teller spectra
|-
| Pascal Vermeeren || VU || Tuesday, May-24-2022 || 11:00 || Zoom || Iminium Catalysis and the Story of Asynchronicity
|-
| Tijs Karman || TCC || Tuesday, May-10-2022 || 11:00 || HG03.085 and zoom || Improv
|-
| Bauke Smits || Leiden || Tuesday, April-26-2022 || 11:00 || Zoom || Accurate Description of the Quantum Dynamical Surface Temperature Effects on the Dissociative Chemisorption of H2 from Cu(111)
|-
| Malek Ben Khalifa || KU Leuven || Tuesday, April-05-2022 || 11:00 || Zoom || Inelastic scattering of interstellar Methyl isocyanide (CH3NC) by Helium : Cross-sections and rate coefficients for A− and E−CH3NC-He
|-
| Gijs Schaftenaar || TCC || Tuesday, March-29-2022 || 11:00 || Zoom || tba
|-
| Erwan Privat || TCC || Tuesday, March-22-2022 || 11:00 || Zoom || tba
|-
| Marijn Man || TCC || Tuesday, March-8-2022 || 11:00 || Zoom || tba
|-
| Prof. Herma Cuppen || TCC || Tuesday, February-22-2022 || 11:00 || Zoom || tba
|-
| Alberto Pérez de Alba Ortíz || Utrecht || Tuesday, February-15-2022 || 11:00 || Zoom || Traversing the free-energy pathways of intricate biomolecular processes
|-
| Etienne Walraven || TCC || Tuesday, February-8-2022 || 11:00 || Zoom || Nuclear tunneling events in low-temperature glasses
|-
| Ad van der Avoird || TCC || Tuesday, February-1-2022 || 11:00 || Zoom || The ammonia dimer story
|-
| Bernadette Mohr || UvA || Tuesday, December-14-2021 || 11:00 || Zoom || Rational discovery of cardiolipin-selective small molecules by coarse-grained high-throughput simulations
|-
| Saba Ghasemlou || TCC || Tuesday, November-23-2021 || 11:00 || Zoom || tba
|-
| Maximilian Menger || Groningen || Tuesday, November-16-2021 || 11:00 || Zoom || Non-adiabatic Molecular Dynamics: A data-driven approach
|-
| Prof. Herma Cuppen || TCC || Tuesday, November-02-2021 || 11:00 || Zoom || Energy dissipation and restructuring in interstellar ice
|-
| Jesús Pérez Ríos || Fritz Haber || Tuesday, October-26-2021 || 11:00 || Zoom || Few-body processes in atom-ion hybrid systems
|-
| Dipanshu Kumar || TCC || Tuesday, October-19-2021 || 11:00 || Zoom || Energy transfer in formaldehyde-graphene collision
|-
| Alice Cuzzocrea || Twente || Tuesday, October-05-2021 || 11:00 || Zoom || Modeling photo-excitations with quantum Monte Carlo
|-
| Prof. Gerrit Groenenboom || TCC || Tuesday, September-28-2021 || 11:00 || Zoom || Anharmonic vibrations
|-
| Caroline Stadler || TCC || Tuesday, July-27-2021 || 11:00 || Zoom || The gas-grain modelling of the chemical evolution of molecular clouds as a function of metallicity
|-
| Flavio Siro Brigiano || VU Brussel || Tuesday, July-22-2021 || 11:00 || Zoom || Reactivity at aqueous interfaces by enhanced sampling MD simulations
|-
| MSc Saba Ghasemlou || TCC || Tuesday, July-13-2021 || 11:00 || Zoom || Simulation of the phase transition in DL-methionine
|-
| Erwan Privat || TCC || Tuesday, July-06-2021 || 11:00 || Zoom || Quantum dynamics of the oxygen isotopic exchange: lifetimes of metastable states of the ozone intermediate complex
|-
| Fabian Berger || HU Berlin || Tuesday, June-29-2021 || 11:00 || Zoom || MD Simulations with Chemical Accuracy - Adsorption in Zeolites
|-
| Daria Galimberti || TCC || Tuesday, June-22-2021 || 11:00 || Zoom || Vibrational specrtra from MD simulations: strengths and weaknesses
|-
| Lieke Geessinck || TCC || Tuesday, June-15-2021 || 11:00 || Zoom || Potential energy surfaces of the tagged Renner Teller ion C2H+
|-
| Mattew D. Frye || Durham University || Tuesday, June-08-2021 || 11:00 || Zoom || tba
|-
| Prof. Herma Cuppen || TCC || Tuesday, June-01-2021 || 11:00 || Zoom || tba
|-
| MSc Kim Steenbakkers || FELIX+TCC || Tuesday, May-25-2021 || 11:00 || Zoom || Elucidation of Renner-Teller and spin-orbit splitting patterns for Ne-C2H+ weakly bound complex
|-
|}

== History, 2011-2016 ==
[http://www.theochem.ru.nl/meeting.html Meetings 2011-2016]

Groupmeeting

2025-11-20T20:50:47Z

Gerritg:

== Schedule ==

12.30 -- 13.15 on Mondays

* HG00.622, 24 Nov Karl Horn (TU Dortmund)
* HG01.029, 08 Dec Nikhila Chandran

== Group meeting schedule Theoretical and Computational Chemistry ==

{| class="wikitable"
! Name !! from !! date !! time !! location || title
|-
| Roel van de Ven || TCC || Monday, Nov-17-2025 || 12:30 || HG01.029 || Finding a needle in a needlestack: interpreting vibrational spectra: the MD-SPEARCH method
|-
| Joseph Salaris || TCC || Monday, Nov-10-2025 || 12:30 || HG01.029 || Implementing Binding Energy Distributions in Astrochemical Rate Equations
|-
| Hubert Jozwiak || TCC || Monday, Nov-03-2025 || 12:30 || HG00.065
|-
| Chiara Picarelli || Milan || Monday, Oct-13-2025 || 12:30 || HG00.065
|-
| Marius Gerlach || HFML-FELIX || Monday, Sep-29-2025 || 12:30 || HG00.065 || Leak-out spectroscopy of Renner-Teller distorted HNCS+
|-
| Hanwei Yang || TCC || Monday, Sep-15-2025 || 12:30 || HG00.065 ||
|-
| Jelena Boskovic || TCC || Monday, May-26-2025 || 12:30 || HG01.029 || Uncovering Non-LTE Processes in Star- and Planet-Forming Regions: Calculating CO₂-He Rovibrational Rates
|-
| Etienne Walraven || TCC || Monday, May-12-2025 || 12:30 || HG01.029 || Dipole-dipole: the spin-off -- Hyperfine van der Waals repulsion between open-shell polar molecules
|-
| Saba Ghasemlou || TCC || Tuesday, Apr-29-2025 || 11:00 || HG01.029 ||
|-
| Kevin Perez || TCC || Monday, Apr-28-2025 || 12:30 || HG01.029 ||
|-
| Carlo Saporiti || Milan || Tuesday, Apr-22-2025 || 12:30 || HG01.029 ||
|-
| Kang Feng || Southern University of Science and Technology, China || Thursday, April-17-2025 || 14:00 || Online || Constructing Initial Wave Packets for Low Collision Energies in a Time-Dependent Method for Elastic and Inelastic Scattering
|-
| Ad van der Avoird || TCC || Monday, Mar-31-2025 || 12:30 || HG01.029 || Quantum tunneling in Van der Waals and hydrogen bonded dimers
|-
| Tom Speelman || TCC || Monday, Mar-24-2025 || 12:30 || HG01.029 ||
|-
| Hanwei Yang || Peking University || Monday, Mar-17-2025 || 10:00 || Zoom ||
|-
| Roel van de Ven || TCC || Monday, Mar-10-2025 || 12:30 || HG01.029 || Finding a needle in a needlestack: Leveraging vibrational spectra and machine learning to guide conformational search
|-
| Dipanshu Kumar || TCC || Monday, Feb-24-2025 || 12:30 || HG01.029 || Computational route for early detection of hemoglobin disorders
|-
| Jan Meisner || HHU Dusseldorf || Tuesday, Feb-18-2025 || 14:30 || Mercator ||
|-
| Joseph Salaris || TCC || Monday, Feb-10-2025 || 12:30 || HG01.029 || Astrochemical Kinetic Monte Carlo Modeling of Ammonium Salts
|-
| Nikhila Chandran || TCC || Monday, Feb-03-2025 || 12:30 || HG01.029 ||
|-
| Herma Cuppen || TCC || Monday, Jan-27-2025 || 12:30 || HG01.029 ||
|-
| Tom Speelman || TCC || Monday, Dec-09-2024 || 12:30 || HG00.308 ||
|-
| Dipanshu Kumar || TCC || Tuesday, Nov-26-2024 || 12:30 || HG00.308 || Practice for CHAINS -- Adsorption of ethanol in H-ZSM-5
|-
| Thomas thevenet || Sorbonne || Tuesday, Nov-26-2024 || 12:30 || HG00.308 || Super Acid Chemistry in Icy Giants' Interiors
|-
| Hubert Jozwiak || Torun || Monday, Nov-18-2024 || 12:45 || HG00.308 || Collisions of simple molecules for fundamental studies
|-
| Carlo Saporiti || Milan || Monday, Nov-11-2024 || 12:45 || HG00.308 ||
|-
| Hannes Jónsson || Iceland || Tuesday, Nov-05-2024 || 13:30 || Mercator 3 ||
|-
| Etienne Walraven || TCC || Monday, Sep-30-2024 || 12:45 || HG00.308 || Colliding Ammonia: a dipole-dipole story, Or is it...?
|-
| Gilles de Wijs || TCC || Monday, Sep-23-2024 || 12:45 || HG00.308 ||
|-
| Nikhila Chandran || TCC || Monday, Sep-16-2024 || 12:45 || HG00.308 || Collision induced absorption spectra for interacting pairs of heteroatoms
|-
| Roel van de Ven || TCC || Thursday, Sep-05-2024 || 11:00 || Transitorium 1.018 || Finding a needle in a needlestack: Leveraging vibrational spectra and machine learning to guide conformational search
|-
| Tobias Dijkhuis || TCC || Thursday, July-04-2024 || 11:00 || HG || Accurate and Efficient Crystal Structure Prediction using Bayesian Optimization
|-
| Gilles de Wijs || TCC || Thursday, June-27-2024 || 11:00 || HG01.029 ||
|-
| Dipanshu Kumar || TCC || Thursday, June-20-2024 || 11:00 || HG01.029 || The fate of the hesitating proton: Ethanol Adsorption in H-MFI
|-
| Ad van der Avoird || TCC || Thursday, June-13-2024 || 11:00 || HG01.029 || Para-ortho H2 conversion by collisions with O2 and NO
|-
| Joseph Salaris || TCC || Thursday, June-06-2024 || 11:00 || HG00.065 || Project update: development of grid KMC model
|-
| Jesse Voorhorst || Deventer || Thursday, May-23-2024 || 11:00 || HG00.065 ||
|-
| Tom Speelman || TCC || Thursday, May-16-2024 || 11:00 || HG00.065 || Spin-Orbit Coupled Calculation of NMR Shieldings
|-
| Marlene Bosquez || Budapest || Thursday, April-25-2024 || 11:00 || HG00.065 || Raman spectroscopy of thymine and uracil
|-
| Tijs Karman || RU || Thursday, April-18-2024 || 11:00 || HG00.304 || BEC of dipolar molecules
|-
| Jasper v/d Kraats || TU/e || Thursday, April-11-2024 || 11:00 || HG00.304 || Non-equilibrium correlation dynamics in the unitary Bose gas
|-
| Etienne Walraven || TCC || Tuesday, April-02-2024 || 11:00 || HG00.023 || Ultracold molecules: how not to lose them -- A step towards larger molecular quantum computers
|-
| Herma Cuppen || TCC || Tuesday, March-26-2024 || 11:00 || HG01.029 ||
|-
| Yuly Chamorro Mena || Groningen || Tuesday, March-19-2024 || 11:00 || HG01.029 ||
|-
| Roel van de Ven || TCC || Tuesday, March-05-2024 || 11:00 || HG01.029 || Building blocks for accelerating conformational search using vibrational spectra and machine learning
|-
| Etienne Walraven || TCC || Tuesday, February-20-2024 || 11:00 || HG01.029 || Rotational Repulsion: Rotational state dependence of interactions between polar molecules
|-
| Hashem Jabor || TCC || Tuesday, February-13-2024 || 11:00 || HG00.308 ||
|-
| Sasha Kiuberis || TCC || Tuesday, February-06-2024 || 11:00 || HG00.308 ||
|-
| Joseph Salaris || TCC || Tuesday, December-12-2023 || 11:00 || Mercator 3, 03.057 || ERS Ice Age modeling project
|-
| Zeno van den Heuvel || TCC || Tuesday, December-05-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Kevin Pérez || TCC || Tuesday, November-21-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Nikhila Chandran || TCC || Tuesday, November-14-2023 || 11:00 || Mercator 3, 03.057 || Comprehensive calculation of collision induced absorption spectra for HITRAN database
|-
| Tobias Dijkhuis || TCC || Tuesday, November-07-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Dian Schrauwen || TCC || Tuesday, October-31-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Dipanshu Kumar || TCC || Tuesday, October-24-2023 || 11:00 || Mercator 3, 03.057 || Revealing the unique role of water in the formation of benzothiazoles
|-
| Marijn Man || TCC || Tuesday, October-03-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Tom Speelman || TCC || Tuesday, July-04-2023 || 11:00 || HG00.506 || Double-edged approach to Ab Initio Solid-state NMR Shieldings
|-
| Dian Schrauwen || TCC || Tuesday, June-20-2023 || 11:00 || HG00.506 || On-resonance infrared irradiation of interstellar ice analogues
|-
| Gerrit C. Groenenboom || TCC || Tuesday, June-13-2023 || 11:00 || HG00.506 || Diabatic states for CCH+
|-
| Kevin Perez Alvarez || Groningen || MONDAY, June-12-2023 || 13:30 || HG02.032 || Radiative Association of Diatomic Molecules: in the Interstellar Medium
|-
| Roel van de Ven || TCC || Tuesday, June-06-2023 || 11:00 || HG00.506 || Building blocks for accelerating conformational search using vibrational spectra
|-
| Joseph Salaris || TCC || Tuesday, May-30-2023 || 11:00 || HG00.310 || Kinetic Monte Carlo (KMC) simulation of interstellar ice layers
|-
| Brian Ferrari || Leiden || Tuesday, May-23-2023 || 11:00 || HG00.303 || Floating in Space: How to Treat the Weak Interaction between CO Molecules in Interstellar Ices
|-
| Bernd Ensing || UvA || Wednesday, May-17-2023 || 10:15 || HG00.514 || Chemical data science entering the fifth paradigm of scientific discoveryspectroscopy in thermotropic Liquid Crystals
|-
| Balakrishnan Naduvalath || University of Nevada || Monday, May-15-2023 || 11:00 || HG00.303 || Chemistry in the Extreme Quantum Regime
|-
| Laura Cattaneo || Max-Planck-Institut,Heidelberg || Thursday, May-11-2023 || 16:30 || HG00.310 || THz spectroscopy in thermotropic Liquid Crystals
|-
| Daniel Stuefer || TCC || Tuesday, May-9-2023 || 11:00 || HG00.506 ||
|-
| Etienne Walraven || TCC || Tuesday, April-11-2023 || 11:00 || HG00.506 || How to become the chosen one: Deterministic tweezer loading of ultracold molecules
|-
| Dipanshu Kumar || TCC || Tuesday, March-21-2023 || 11:00 || HG02.028 || Hybrid QM:QM methods for adsorption of ethanol in H-MFI
|-
| Jacqueline Zeitler || TCC || Tuesday, March-14-2023 || 11:00 || HG02.028 || tba
|-
| Kim Steenbakkers || TCC || Tuesday, March-7-2023 || 11:00 || HG02.028 || The rare-gas effect on Renner-Teller molecules
|-
| Tijs Karman || TCC || Tuesday, February-28-2023 || 11:00 || HG02.028 || Thermalization
|-
| Ad van der Avoird || TCC || Tuesday, February-14-2023 || 11:00 || HG02.028 || Rovibrational transition rates in molecular collisions for astrophysical modeling
|-
| Gilles de Wijs || TCC || Tuesday, February-07-2023 || 11:00 || HG02.028 || Progress report on GIPAW NMR shielding with spin-orbit
|-
| Aleksandra Kiuberis || Groningen || Thursday, December-08-2022 || 11:00 || Zoom || Theoretical study of exotic molecules
|-
| Dipanshu Kumar || TCC || Thursday, November-24-2022 || 11:00 || HG00.506 || Understanding the mechanism of water catalyzed reactions of 2-Methylbenzothiazole using metadynamics
|-
| Amjad Sharafeddien || TCC || Thursday, November-17-2022 || 11:00 || HG00.506 || Field control of molecular collisions
|-
| Ahmad Adam || Wuppertal || Thursday, November-10-2022 || 11:00 || zoom || The Internal Motion of a Free Radical: A Variational Approach
|-
| Nicolo' Villa || Polimi Milano || Thursday, November-03-2022 || 11:00 || HG00.506 || Modelling the adsorption of organic friction modifiers on steel surfaces
|-
| Roel van de Ven || TCC || Thursday, October-27-2022 || 11:00 || HG00.506 || Accelerating the conformational search by combining neural networks and vibrational spectroscopy
|-
| Kim Steenbakkers || FELIX+TCC || Thursday, October-20-2022 || 11:00 || HG00.506 || Probing covalent binding of noble gases: Proof of principle study with ArOH+
|-
| Carlos Rocha || Leiden || Thursday, October-06-2022 || 11:00 || HG00.506 and Zoom || Potential energy surfaces of astrochemically relevant molecules: a short story in several acts
|-
| Tom Speelman || TCC || Thursday, September-29-2022 || 11:00 || HG00.506 || Molecular Dynamics of CO2, H2O and H2 in Mg-MOF74
|-
| Marijn Man|| TCC || Thursday, September-1-2022 || 11:00 || HG03.085 and Zoom || Practice for CHAINS -- short talk
|-
| Jop Wolffs || TCC || Tuesday, July-12-2022 || 15:00 || HG03.054 and Zoom || A DFT study of the magneto-elastic and magnetocaloric properties of new candidate materials for room temperature refrigeration
|-
| Gilles A. de Wijs || TCC || Tuesday, July-05-2022 || 11:00 || HG02.053 and Zoom || Developments concerning NMR parameters: testing and application
|-
| Lele Fang || TCC || Tuesday, June-28-2022 || 11:00 || HG02.053 and Zoom || Investigation of anion mobility in YOH with computational first-principles methods
|-
| Daria Galimberti || TCC || Tuesday, June-21-2022 || 11:00 || HG03.085 and Zoom || Vibrational Circular Dichroism from DFT-MD simulations
|-
| Bas van Beek || VU || Tuesday, June-14-2022 || 11:00 || Zoom || CAT: A Compound Attachment Tool for the construction of composite organic-inorganic chemical species
|-
| Dipanshu Kumar || TCC || Tuesday, June-07-2022 || 11:00 || HG03.085 and Zoom || Hybrid QM:QM methods for adsorption of ethanol in H-MFI
|-
| Prof. Gerrit Groenenboom || TCC || Tuesday, May-31-2022 || 11:00 || HG03.085 and Zoom || Computing intensities in Renner-Teller spectra
|-
| Pascal Vermeeren || VU || Tuesday, May-24-2022 || 11:00 || Zoom || Iminium Catalysis and the Story of Asynchronicity
|-
| Tijs Karman || TCC || Tuesday, May-10-2022 || 11:00 || HG03.085 and zoom || Improv
|-
| Bauke Smits || Leiden || Tuesday, April-26-2022 || 11:00 || Zoom || Accurate Description of the Quantum Dynamical Surface Temperature Effects on the Dissociative Chemisorption of H2 from Cu(111)
|-
| Malek Ben Khalifa || KU Leuven || Tuesday, April-05-2022 || 11:00 || Zoom || Inelastic scattering of interstellar Methyl isocyanide (CH3NC) by Helium : Cross-sections and rate coefficients for A− and E−CH3NC-He
|-
| Gijs Schaftenaar || TCC || Tuesday, March-29-2022 || 11:00 || Zoom || tba
|-
| Erwan Privat || TCC || Tuesday, March-22-2022 || 11:00 || Zoom || tba
|-
| Marijn Man || TCC || Tuesday, March-8-2022 || 11:00 || Zoom || tba
|-
| Prof. Herma Cuppen || TCC || Tuesday, February-22-2022 || 11:00 || Zoom || tba
|-
| Alberto Pérez de Alba Ortíz || Utrecht || Tuesday, February-15-2022 || 11:00 || Zoom || Traversing the free-energy pathways of intricate biomolecular processes
|-
| Etienne Walraven || TCC || Tuesday, February-8-2022 || 11:00 || Zoom || Nuclear tunneling events in low-temperature glasses
|-
| Ad van der Avoird || TCC || Tuesday, February-1-2022 || 11:00 || Zoom || The ammonia dimer story
|-
| Bernadette Mohr || UvA || Tuesday, December-14-2021 || 11:00 || Zoom || Rational discovery of cardiolipin-selective small molecules by coarse-grained high-throughput simulations
|-
| Saba Ghasemlou || TCC || Tuesday, November-23-2021 || 11:00 || Zoom || tba
|-
| Maximilian Menger || Groningen || Tuesday, November-16-2021 || 11:00 || Zoom || Non-adiabatic Molecular Dynamics: A data-driven approach
|-
| Prof. Herma Cuppen || TCC || Tuesday, November-02-2021 || 11:00 || Zoom || Energy dissipation and restructuring in interstellar ice
|-
| Jesús Pérez Ríos || Fritz Haber || Tuesday, October-26-2021 || 11:00 || Zoom || Few-body processes in atom-ion hybrid systems
|-
| Dipanshu Kumar || TCC || Tuesday, October-19-2021 || 11:00 || Zoom || Energy transfer in formaldehyde-graphene collision
|-
| Alice Cuzzocrea || Twente || Tuesday, October-05-2021 || 11:00 || Zoom || Modeling photo-excitations with quantum Monte Carlo
|-
| Prof. Gerrit Groenenboom || TCC || Tuesday, September-28-2021 || 11:00 || Zoom || Anharmonic vibrations
|-
| Caroline Stadler || TCC || Tuesday, July-27-2021 || 11:00 || Zoom || The gas-grain modelling of the chemical evolution of molecular clouds as a function of metallicity
|-
| Flavio Siro Brigiano || VU Brussel || Tuesday, July-22-2021 || 11:00 || Zoom || Reactivity at aqueous interfaces by enhanced sampling MD simulations
|-
| MSc Saba Ghasemlou || TCC || Tuesday, July-13-2021 || 11:00 || Zoom || Simulation of the phase transition in DL-methionine
|-
| Erwan Privat || TCC || Tuesday, July-06-2021 || 11:00 || Zoom || Quantum dynamics of the oxygen isotopic exchange: lifetimes of metastable states of the ozone intermediate complex
|-
| Fabian Berger || HU Berlin || Tuesday, June-29-2021 || 11:00 || Zoom || MD Simulations with Chemical Accuracy - Adsorption in Zeolites
|-
| Daria Galimberti || TCC || Tuesday, June-22-2021 || 11:00 || Zoom || Vibrational specrtra from MD simulations: strengths and weaknesses
|-
| Lieke Geessinck || TCC || Tuesday, June-15-2021 || 11:00 || Zoom || Potential energy surfaces of the tagged Renner Teller ion C2H+
|-
| Mattew D. Frye || Durham University || Tuesday, June-08-2021 || 11:00 || Zoom || tba
|-
| Prof. Herma Cuppen || TCC || Tuesday, June-01-2021 || 11:00 || Zoom || tba
|-
| MSc Kim Steenbakkers || FELIX+TCC || Tuesday, May-25-2021 || 11:00 || Zoom || Elucidation of Renner-Teller and spin-orbit splitting patterns for Ne-C2H+ weakly bound complex
|-
|}

== History, 2011-2016 ==
[http://www.theochem.ru.nl/meeting.html Meetings 2011-2016]

Groupmeeting

2025-10-14T09:11:38Z

Gerritg: /* Schedule */

== Schedule ==

12.30 -- 13.15 on Mondays

* HG00.065, 03 Nov Hubert Jozwiak
* HG01.029, 10 Nov Joseph Salaris
* HG01.029, 17 Nov Tom Speelman
* HG01.029, 24 Nov Roel van de Ven
* HG01.029, 08 Dec Nikhila Chandran

== Group meeting schedule Theoretical and Computational Chemistry ==

{| class="wikitable"
! Name !! from !! date !! time !! location || title
|-
| Hubert Jozwiak || TCC || Monday, Nov-03-2025 || 12:30 || HG00.065
|-
| Chiara Picarelli || Milan || Monday, Oct-13-2025 || 12:30 || HG00.065
|-
| Marius Gerlach || HFML-FELIX || Monday, Sep-29-2025 || 12:30 || HG00.065 || Leak-out spectroscopy of Renner-Teller distorted HNCS+
|-
| Hanwei Yang || TCC || Monday, Sep-15-2025 || 12:30 || HG00.065 ||
|-
| Jelena Boskovic || TCC || Monday, May-26-2025 || 12:30 || HG01.029 || Uncovering Non-LTE Processes in Star- and Planet-Forming Regions: Calculating CO₂-He Rovibrational Rates
|-
| Etienne Walraven || TCC || Monday, May-12-2025 || 12:30 || HG01.029 || Dipole-dipole: the spin-off -- Hyperfine van der Waals repulsion between open-shell polar molecules
|-
| Saba Ghasemlou || TCC || Tuesday, Apr-29-2025 || 11:00 || HG01.029 ||
|-
| Kevin Perez || TCC || Monday, Apr-28-2025 || 12:30 || HG01.029 ||
|-
| Carlo Saporiti || Milan || Tuesday, Apr-22-2025 || 12:30 || HG01.029 ||
|-
| Kang Feng || Southern University of Science and Technology, China || Thursday, April-17-2025 || 14:00 || Online || Constructing Initial Wave Packets for Low Collision Energies in a Time-Dependent Method for Elastic and Inelastic Scattering
|-
| Ad van der Avoird || TCC || Monday, Mar-31-2025 || 12:30 || HG01.029 || Quantum tunneling in Van der Waals and hydrogen bonded dimers
|-
| Tom Speelman || TCC || Monday, Mar-24-2025 || 12:30 || HG01.029 ||
|-
| Hanwei Yang || Peking University || Monday, Mar-17-2025 || 10:00 || Zoom ||
|-
| Roel van de Ven || TCC || Monday, Mar-10-2025 || 12:30 || HG01.029 || Finding a needle in a needlestack: Leveraging vibrational spectra and machine learning to guide conformational search
|-
| Dipanshu Kumar || TCC || Monday, Feb-24-2025 || 12:30 || HG01.029 || Computational route for early detection of hemoglobin disorders
|-
| Jan Meisner || HHU Dusseldorf || Tuesday, Feb-18-2025 || 14:30 || Mercator ||
|-
| Joseph Salaris || TCC || Monday, Feb-10-2025 || 12:30 || HG01.029 || Astrochemical Kinetic Monte Carlo Modeling of Ammonium Salts
|-
| Nikhila Chandran || TCC || Monday, Feb-03-2025 || 12:30 || HG01.029 ||
|-
| Herma Cuppen || TCC || Monday, Jan-27-2025 || 12:30 || HG01.029 ||
|-
| Tom Speelman || TCC || Monday, Dec-09-2024 || 12:30 || HG00.308 ||
|-
| Dipanshu Kumar || TCC || Tuesday, Nov-26-2024 || 12:30 || HG00.308 || Practice for CHAINS -- Adsorption of ethanol in H-ZSM-5
|-
| Thomas thevenet || Sorbonne || Tuesday, Nov-26-2024 || 12:30 || HG00.308 || Super Acid Chemistry in Icy Giants' Interiors
|-
| Hubert Jozwiak || Torun || Monday, Nov-18-2024 || 12:45 || HG00.308 || Collisions of simple molecules for fundamental studies
|-
| Carlo Saporiti || Milan || Monday, Nov-11-2024 || 12:45 || HG00.308 ||
|-
| Hannes Jónsson || Iceland || Tuesday, Nov-05-2024 || 13:30 || Mercator 3 ||
|-
| Etienne Walraven || TCC || Monday, Sep-30-2024 || 12:45 || HG00.308 || Colliding Ammonia: a dipole-dipole story, Or is it...?
|-
| Gilles de Wijs || TCC || Monday, Sep-23-2024 || 12:45 || HG00.308 ||
|-
| Nikhila Chandran || TCC || Monday, Sep-16-2024 || 12:45 || HG00.308 || Collision induced absorption spectra for interacting pairs of heteroatoms
|-
| Roel van de Ven || TCC || Thursday, Sep-05-2024 || 11:00 || Transitorium 1.018 || Finding a needle in a needlestack: Leveraging vibrational spectra and machine learning to guide conformational search
|-
| Tobias Dijkhuis || TCC || Thursday, July-04-2024 || 11:00 || HG || Accurate and Efficient Crystal Structure Prediction using Bayesian Optimization
|-
| Gilles de Wijs || TCC || Thursday, June-27-2024 || 11:00 || HG01.029 ||
|-
| Dipanshu Kumar || TCC || Thursday, June-20-2024 || 11:00 || HG01.029 || The fate of the hesitating proton: Ethanol Adsorption in H-MFI
|-
| Ad van der Avoird || TCC || Thursday, June-13-2024 || 11:00 || HG01.029 || Para-ortho H2 conversion by collisions with O2 and NO
|-
| Joseph Salaris || TCC || Thursday, June-06-2024 || 11:00 || HG00.065 || Project update: development of grid KMC model
|-
| Jesse Voorhorst || Deventer || Thursday, May-23-2024 || 11:00 || HG00.065 ||
|-
| Tom Speelman || TCC || Thursday, May-16-2024 || 11:00 || HG00.065 || Spin-Orbit Coupled Calculation of NMR Shieldings
|-
| Marlene Bosquez || Budapest || Thursday, April-25-2024 || 11:00 || HG00.065 || Raman spectroscopy of thymine and uracil
|-
| Tijs Karman || RU || Thursday, April-18-2024 || 11:00 || HG00.304 || BEC of dipolar molecules
|-
| Jasper v/d Kraats || TU/e || Thursday, April-11-2024 || 11:00 || HG00.304 || Non-equilibrium correlation dynamics in the unitary Bose gas
|-
| Etienne Walraven || TCC || Tuesday, April-02-2024 || 11:00 || HG00.023 || Ultracold molecules: how not to lose them -- A step towards larger molecular quantum computers
|-
| Herma Cuppen || TCC || Tuesday, March-26-2024 || 11:00 || HG01.029 ||
|-
| Yuly Chamorro Mena || Groningen || Tuesday, March-19-2024 || 11:00 || HG01.029 ||
|-
| Roel van de Ven || TCC || Tuesday, March-05-2024 || 11:00 || HG01.029 || Building blocks for accelerating conformational search using vibrational spectra and machine learning
|-
| Etienne Walraven || TCC || Tuesday, February-20-2024 || 11:00 || HG01.029 || Rotational Repulsion: Rotational state dependence of interactions between polar molecules
|-
| Hashem Jabor || TCC || Tuesday, February-13-2024 || 11:00 || HG00.308 ||
|-
| Sasha Kiuberis || TCC || Tuesday, February-06-2024 || 11:00 || HG00.308 ||
|-
| Joseph Salaris || TCC || Tuesday, December-12-2023 || 11:00 || Mercator 3, 03.057 || ERS Ice Age modeling project
|-
| Zeno van den Heuvel || TCC || Tuesday, December-05-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Kevin Pérez || TCC || Tuesday, November-21-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Nikhila Chandran || TCC || Tuesday, November-14-2023 || 11:00 || Mercator 3, 03.057 || Comprehensive calculation of collision induced absorption spectra for HITRAN database
|-
| Tobias Dijkhuis || TCC || Tuesday, November-07-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Dian Schrauwen || TCC || Tuesday, October-31-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Dipanshu Kumar || TCC || Tuesday, October-24-2023 || 11:00 || Mercator 3, 03.057 || Revealing the unique role of water in the formation of benzothiazoles
|-
| Marijn Man || TCC || Tuesday, October-03-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Tom Speelman || TCC || Tuesday, July-04-2023 || 11:00 || HG00.506 || Double-edged approach to Ab Initio Solid-state NMR Shieldings
|-
| Dian Schrauwen || TCC || Tuesday, June-20-2023 || 11:00 || HG00.506 || On-resonance infrared irradiation of interstellar ice analogues
|-
| Gerrit C. Groenenboom || TCC || Tuesday, June-13-2023 || 11:00 || HG00.506 || Diabatic states for CCH+
|-
| Kevin Perez Alvarez || Groningen || MONDAY, June-12-2023 || 13:30 || HG02.032 || Radiative Association of Diatomic Molecules: in the Interstellar Medium
|-
| Roel van de Ven || TCC || Tuesday, June-06-2023 || 11:00 || HG00.506 || Building blocks for accelerating conformational search using vibrational spectra
|-
| Joseph Salaris || TCC || Tuesday, May-30-2023 || 11:00 || HG00.310 || Kinetic Monte Carlo (KMC) simulation of interstellar ice layers
|-
| Brian Ferrari || Leiden || Tuesday, May-23-2023 || 11:00 || HG00.303 || Floating in Space: How to Treat the Weak Interaction between CO Molecules in Interstellar Ices
|-
| Bernd Ensing || UvA || Wednesday, May-17-2023 || 10:15 || HG00.514 || Chemical data science entering the fifth paradigm of scientific discoveryspectroscopy in thermotropic Liquid Crystals
|-
| Balakrishnan Naduvalath || University of Nevada || Monday, May-15-2023 || 11:00 || HG00.303 || Chemistry in the Extreme Quantum Regime
|-
| Laura Cattaneo || Max-Planck-Institut,Heidelberg || Thursday, May-11-2023 || 16:30 || HG00.310 || THz spectroscopy in thermotropic Liquid Crystals
|-
| Daniel Stuefer || TCC || Tuesday, May-9-2023 || 11:00 || HG00.506 ||
|-
| Etienne Walraven || TCC || Tuesday, April-11-2023 || 11:00 || HG00.506 || How to become the chosen one: Deterministic tweezer loading of ultracold molecules
|-
| Dipanshu Kumar || TCC || Tuesday, March-21-2023 || 11:00 || HG02.028 || Hybrid QM:QM methods for adsorption of ethanol in H-MFI
|-
| Jacqueline Zeitler || TCC || Tuesday, March-14-2023 || 11:00 || HG02.028 || tba
|-
| Kim Steenbakkers || TCC || Tuesday, March-7-2023 || 11:00 || HG02.028 || The rare-gas effect on Renner-Teller molecules
|-
| Tijs Karman || TCC || Tuesday, February-28-2023 || 11:00 || HG02.028 || Thermalization
|-
| Ad van der Avoird || TCC || Tuesday, February-14-2023 || 11:00 || HG02.028 || Rovibrational transition rates in molecular collisions for astrophysical modeling
|-
| Gilles de Wijs || TCC || Tuesday, February-07-2023 || 11:00 || HG02.028 || Progress report on GIPAW NMR shielding with spin-orbit
|-
| Aleksandra Kiuberis || Groningen || Thursday, December-08-2022 || 11:00 || Zoom || Theoretical study of exotic molecules
|-
| Dipanshu Kumar || TCC || Thursday, November-24-2022 || 11:00 || HG00.506 || Understanding the mechanism of water catalyzed reactions of 2-Methylbenzothiazole using metadynamics
|-
| Amjad Sharafeddien || TCC || Thursday, November-17-2022 || 11:00 || HG00.506 || Field control of molecular collisions
|-
| Ahmad Adam || Wuppertal || Thursday, November-10-2022 || 11:00 || zoom || The Internal Motion of a Free Radical: A Variational Approach
|-
| Nicolo' Villa || Polimi Milano || Thursday, November-03-2022 || 11:00 || HG00.506 || Modelling the adsorption of organic friction modifiers on steel surfaces
|-
| Roel van de Ven || TCC || Thursday, October-27-2022 || 11:00 || HG00.506 || Accelerating the conformational search by combining neural networks and vibrational spectroscopy
|-
| Kim Steenbakkers || FELIX+TCC || Thursday, October-20-2022 || 11:00 || HG00.506 || Probing covalent binding of noble gases: Proof of principle study with ArOH+
|-
| Carlos Rocha || Leiden || Thursday, October-06-2022 || 11:00 || HG00.506 and Zoom || Potential energy surfaces of astrochemically relevant molecules: a short story in several acts
|-
| Tom Speelman || TCC || Thursday, September-29-2022 || 11:00 || HG00.506 || Molecular Dynamics of CO2, H2O and H2 in Mg-MOF74
|-
| Marijn Man|| TCC || Thursday, September-1-2022 || 11:00 || HG03.085 and Zoom || Practice for CHAINS -- short talk
|-
| Jop Wolffs || TCC || Tuesday, July-12-2022 || 15:00 || HG03.054 and Zoom || A DFT study of the magneto-elastic and magnetocaloric properties of new candidate materials for room temperature refrigeration
|-
| Gilles A. de Wijs || TCC || Tuesday, July-05-2022 || 11:00 || HG02.053 and Zoom || Developments concerning NMR parameters: testing and application
|-
| Lele Fang || TCC || Tuesday, June-28-2022 || 11:00 || HG02.053 and Zoom || Investigation of anion mobility in YOH with computational first-principles methods
|-
| Daria Galimberti || TCC || Tuesday, June-21-2022 || 11:00 || HG03.085 and Zoom || Vibrational Circular Dichroism from DFT-MD simulations
|-
| Bas van Beek || VU || Tuesday, June-14-2022 || 11:00 || Zoom || CAT: A Compound Attachment Tool for the construction of composite organic-inorganic chemical species
|-
| Dipanshu Kumar || TCC || Tuesday, June-07-2022 || 11:00 || HG03.085 and Zoom || Hybrid QM:QM methods for adsorption of ethanol in H-MFI
|-
| Prof. Gerrit Groenenboom || TCC || Tuesday, May-31-2022 || 11:00 || HG03.085 and Zoom || Computing intensities in Renner-Teller spectra
|-
| Pascal Vermeeren || VU || Tuesday, May-24-2022 || 11:00 || Zoom || Iminium Catalysis and the Story of Asynchronicity
|-
| Tijs Karman || TCC || Tuesday, May-10-2022 || 11:00 || HG03.085 and zoom || Improv
|-
| Bauke Smits || Leiden || Tuesday, April-26-2022 || 11:00 || Zoom || Accurate Description of the Quantum Dynamical Surface Temperature Effects on the Dissociative Chemisorption of H2 from Cu(111)
|-
| Malek Ben Khalifa || KU Leuven || Tuesday, April-05-2022 || 11:00 || Zoom || Inelastic scattering of interstellar Methyl isocyanide (CH3NC) by Helium : Cross-sections and rate coefficients for A− and E−CH3NC-He
|-
| Gijs Schaftenaar || TCC || Tuesday, March-29-2022 || 11:00 || Zoom || tba
|-
| Erwan Privat || TCC || Tuesday, March-22-2022 || 11:00 || Zoom || tba
|-
| Marijn Man || TCC || Tuesday, March-8-2022 || 11:00 || Zoom || tba
|-
| Prof. Herma Cuppen || TCC || Tuesday, February-22-2022 || 11:00 || Zoom || tba
|-
| Alberto Pérez de Alba Ortíz || Utrecht || Tuesday, February-15-2022 || 11:00 || Zoom || Traversing the free-energy pathways of intricate biomolecular processes
|-
| Etienne Walraven || TCC || Tuesday, February-8-2022 || 11:00 || Zoom || Nuclear tunneling events in low-temperature glasses
|-
| Ad van der Avoird || TCC || Tuesday, February-1-2022 || 11:00 || Zoom || The ammonia dimer story
|-
| Bernadette Mohr || UvA || Tuesday, December-14-2021 || 11:00 || Zoom || Rational discovery of cardiolipin-selective small molecules by coarse-grained high-throughput simulations
|-
| Saba Ghasemlou || TCC || Tuesday, November-23-2021 || 11:00 || Zoom || tba
|-
| Maximilian Menger || Groningen || Tuesday, November-16-2021 || 11:00 || Zoom || Non-adiabatic Molecular Dynamics: A data-driven approach
|-
| Prof. Herma Cuppen || TCC || Tuesday, November-02-2021 || 11:00 || Zoom || Energy dissipation and restructuring in interstellar ice
|-
| Jesús Pérez Ríos || Fritz Haber || Tuesday, October-26-2021 || 11:00 || Zoom || Few-body processes in atom-ion hybrid systems
|-
| Dipanshu Kumar || TCC || Tuesday, October-19-2021 || 11:00 || Zoom || Energy transfer in formaldehyde-graphene collision
|-
| Alice Cuzzocrea || Twente || Tuesday, October-05-2021 || 11:00 || Zoom || Modeling photo-excitations with quantum Monte Carlo
|-
| Prof. Gerrit Groenenboom || TCC || Tuesday, September-28-2021 || 11:00 || Zoom || Anharmonic vibrations
|-
| Caroline Stadler || TCC || Tuesday, July-27-2021 || 11:00 || Zoom || The gas-grain modelling of the chemical evolution of molecular clouds as a function of metallicity
|-
| Flavio Siro Brigiano || VU Brussel || Tuesday, July-22-2021 || 11:00 || Zoom || Reactivity at aqueous interfaces by enhanced sampling MD simulations
|-
| MSc Saba Ghasemlou || TCC || Tuesday, July-13-2021 || 11:00 || Zoom || Simulation of the phase transition in DL-methionine
|-
| Erwan Privat || TCC || Tuesday, July-06-2021 || 11:00 || Zoom || Quantum dynamics of the oxygen isotopic exchange: lifetimes of metastable states of the ozone intermediate complex
|-
| Fabian Berger || HU Berlin || Tuesday, June-29-2021 || 11:00 || Zoom || MD Simulations with Chemical Accuracy - Adsorption in Zeolites
|-
| Daria Galimberti || TCC || Tuesday, June-22-2021 || 11:00 || Zoom || Vibrational specrtra from MD simulations: strengths and weaknesses
|-
| Lieke Geessinck || TCC || Tuesday, June-15-2021 || 11:00 || Zoom || Potential energy surfaces of the tagged Renner Teller ion C2H+
|-
| Mattew D. Frye || Durham University || Tuesday, June-08-2021 || 11:00 || Zoom || tba
|-
| Prof. Herma Cuppen || TCC || Tuesday, June-01-2021 || 11:00 || Zoom || tba
|-
| MSc Kim Steenbakkers || FELIX+TCC || Tuesday, May-25-2021 || 11:00 || Zoom || Elucidation of Renner-Teller and spin-orbit splitting patterns for Ne-C2H+ weakly bound complex
|-
|}

== History, 2011-2016 ==
[http://www.theochem.ru.nl/meeting.html Meetings 2011-2016]

Groupmeeting

2025-10-14T09:10:55Z

Gerritg: /* Group meeting schedule Theoretical and Computational Chemistry */

== Schedule ==

12.30 -- 13.15 on Mondays

* HG00.065, 15 sep Hanwei Yang
* HG00.065, 29 sep Marius Gerlach
* HG00.065, 13 oct Chiara Picarelli, Milan
* HG00.065, 27 oct Hubert Jozwiak
* HG01.029, 10 nov Joseph Salaris
* HG01.029, 17 nov Tom Speelman
* HG01.029, 24 nov Roel van de Ven
* HG01.029, 8 dec Nikhila Chandran

== Group meeting schedule Theoretical and Computational Chemistry ==

{| class="wikitable"
! Name !! from !! date !! time !! location || title
|-
| Hubert Jozwiak || TCC || Monday, Nov-03-2025 || 12:30 || HG00.065
|-
| Chiara Picarelli || Milan || Monday, Oct-13-2025 || 12:30 || HG00.065
|-
| Marius Gerlach || HFML-FELIX || Monday, Sep-29-2025 || 12:30 || HG00.065 || Leak-out spectroscopy of Renner-Teller distorted HNCS+
|-
| Hanwei Yang || TCC || Monday, Sep-15-2025 || 12:30 || HG00.065 ||
|-
| Jelena Boskovic || TCC || Monday, May-26-2025 || 12:30 || HG01.029 || Uncovering Non-LTE Processes in Star- and Planet-Forming Regions: Calculating CO₂-He Rovibrational Rates
|-
| Etienne Walraven || TCC || Monday, May-12-2025 || 12:30 || HG01.029 || Dipole-dipole: the spin-off -- Hyperfine van der Waals repulsion between open-shell polar molecules
|-
| Saba Ghasemlou || TCC || Tuesday, Apr-29-2025 || 11:00 || HG01.029 ||
|-
| Kevin Perez || TCC || Monday, Apr-28-2025 || 12:30 || HG01.029 ||
|-
| Carlo Saporiti || Milan || Tuesday, Apr-22-2025 || 12:30 || HG01.029 ||
|-
| Kang Feng || Southern University of Science and Technology, China || Thursday, April-17-2025 || 14:00 || Online || Constructing Initial Wave Packets for Low Collision Energies in a Time-Dependent Method for Elastic and Inelastic Scattering
|-
| Ad van der Avoird || TCC || Monday, Mar-31-2025 || 12:30 || HG01.029 || Quantum tunneling in Van der Waals and hydrogen bonded dimers
|-
| Tom Speelman || TCC || Monday, Mar-24-2025 || 12:30 || HG01.029 ||
|-
| Hanwei Yang || Peking University || Monday, Mar-17-2025 || 10:00 || Zoom ||
|-
| Roel van de Ven || TCC || Monday, Mar-10-2025 || 12:30 || HG01.029 || Finding a needle in a needlestack: Leveraging vibrational spectra and machine learning to guide conformational search
|-
| Dipanshu Kumar || TCC || Monday, Feb-24-2025 || 12:30 || HG01.029 || Computational route for early detection of hemoglobin disorders
|-
| Jan Meisner || HHU Dusseldorf || Tuesday, Feb-18-2025 || 14:30 || Mercator ||
|-
| Joseph Salaris || TCC || Monday, Feb-10-2025 || 12:30 || HG01.029 || Astrochemical Kinetic Monte Carlo Modeling of Ammonium Salts
|-
| Nikhila Chandran || TCC || Monday, Feb-03-2025 || 12:30 || HG01.029 ||
|-
| Herma Cuppen || TCC || Monday, Jan-27-2025 || 12:30 || HG01.029 ||
|-
| Tom Speelman || TCC || Monday, Dec-09-2024 || 12:30 || HG00.308 ||
|-
| Dipanshu Kumar || TCC || Tuesday, Nov-26-2024 || 12:30 || HG00.308 || Practice for CHAINS -- Adsorption of ethanol in H-ZSM-5
|-
| Thomas thevenet || Sorbonne || Tuesday, Nov-26-2024 || 12:30 || HG00.308 || Super Acid Chemistry in Icy Giants' Interiors
|-
| Hubert Jozwiak || Torun || Monday, Nov-18-2024 || 12:45 || HG00.308 || Collisions of simple molecules for fundamental studies
|-
| Carlo Saporiti || Milan || Monday, Nov-11-2024 || 12:45 || HG00.308 ||
|-
| Hannes Jónsson || Iceland || Tuesday, Nov-05-2024 || 13:30 || Mercator 3 ||
|-
| Etienne Walraven || TCC || Monday, Sep-30-2024 || 12:45 || HG00.308 || Colliding Ammonia: a dipole-dipole story, Or is it...?
|-
| Gilles de Wijs || TCC || Monday, Sep-23-2024 || 12:45 || HG00.308 ||
|-
| Nikhila Chandran || TCC || Monday, Sep-16-2024 || 12:45 || HG00.308 || Collision induced absorption spectra for interacting pairs of heteroatoms
|-
| Roel van de Ven || TCC || Thursday, Sep-05-2024 || 11:00 || Transitorium 1.018 || Finding a needle in a needlestack: Leveraging vibrational spectra and machine learning to guide conformational search
|-
| Tobias Dijkhuis || TCC || Thursday, July-04-2024 || 11:00 || HG || Accurate and Efficient Crystal Structure Prediction using Bayesian Optimization
|-
| Gilles de Wijs || TCC || Thursday, June-27-2024 || 11:00 || HG01.029 ||
|-
| Dipanshu Kumar || TCC || Thursday, June-20-2024 || 11:00 || HG01.029 || The fate of the hesitating proton: Ethanol Adsorption in H-MFI
|-
| Ad van der Avoird || TCC || Thursday, June-13-2024 || 11:00 || HG01.029 || Para-ortho H2 conversion by collisions with O2 and NO
|-
| Joseph Salaris || TCC || Thursday, June-06-2024 || 11:00 || HG00.065 || Project update: development of grid KMC model
|-
| Jesse Voorhorst || Deventer || Thursday, May-23-2024 || 11:00 || HG00.065 ||
|-
| Tom Speelman || TCC || Thursday, May-16-2024 || 11:00 || HG00.065 || Spin-Orbit Coupled Calculation of NMR Shieldings
|-
| Marlene Bosquez || Budapest || Thursday, April-25-2024 || 11:00 || HG00.065 || Raman spectroscopy of thymine and uracil
|-
| Tijs Karman || RU || Thursday, April-18-2024 || 11:00 || HG00.304 || BEC of dipolar molecules
|-
| Jasper v/d Kraats || TU/e || Thursday, April-11-2024 || 11:00 || HG00.304 || Non-equilibrium correlation dynamics in the unitary Bose gas
|-
| Etienne Walraven || TCC || Tuesday, April-02-2024 || 11:00 || HG00.023 || Ultracold molecules: how not to lose them -- A step towards larger molecular quantum computers
|-
| Herma Cuppen || TCC || Tuesday, March-26-2024 || 11:00 || HG01.029 ||
|-
| Yuly Chamorro Mena || Groningen || Tuesday, March-19-2024 || 11:00 || HG01.029 ||
|-
| Roel van de Ven || TCC || Tuesday, March-05-2024 || 11:00 || HG01.029 || Building blocks for accelerating conformational search using vibrational spectra and machine learning
|-
| Etienne Walraven || TCC || Tuesday, February-20-2024 || 11:00 || HG01.029 || Rotational Repulsion: Rotational state dependence of interactions between polar molecules
|-
| Hashem Jabor || TCC || Tuesday, February-13-2024 || 11:00 || HG00.308 ||
|-
| Sasha Kiuberis || TCC || Tuesday, February-06-2024 || 11:00 || HG00.308 ||
|-
| Joseph Salaris || TCC || Tuesday, December-12-2023 || 11:00 || Mercator 3, 03.057 || ERS Ice Age modeling project
|-
| Zeno van den Heuvel || TCC || Tuesday, December-05-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Kevin Pérez || TCC || Tuesday, November-21-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Nikhila Chandran || TCC || Tuesday, November-14-2023 || 11:00 || Mercator 3, 03.057 || Comprehensive calculation of collision induced absorption spectra for HITRAN database
|-
| Tobias Dijkhuis || TCC || Tuesday, November-07-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Dian Schrauwen || TCC || Tuesday, October-31-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Dipanshu Kumar || TCC || Tuesday, October-24-2023 || 11:00 || Mercator 3, 03.057 || Revealing the unique role of water in the formation of benzothiazoles
|-
| Marijn Man || TCC || Tuesday, October-03-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Tom Speelman || TCC || Tuesday, July-04-2023 || 11:00 || HG00.506 || Double-edged approach to Ab Initio Solid-state NMR Shieldings
|-
| Dian Schrauwen || TCC || Tuesday, June-20-2023 || 11:00 || HG00.506 || On-resonance infrared irradiation of interstellar ice analogues
|-
| Gerrit C. Groenenboom || TCC || Tuesday, June-13-2023 || 11:00 || HG00.506 || Diabatic states for CCH+
|-
| Kevin Perez Alvarez || Groningen || MONDAY, June-12-2023 || 13:30 || HG02.032 || Radiative Association of Diatomic Molecules: in the Interstellar Medium
|-
| Roel van de Ven || TCC || Tuesday, June-06-2023 || 11:00 || HG00.506 || Building blocks for accelerating conformational search using vibrational spectra
|-
| Joseph Salaris || TCC || Tuesday, May-30-2023 || 11:00 || HG00.310 || Kinetic Monte Carlo (KMC) simulation of interstellar ice layers
|-
| Brian Ferrari || Leiden || Tuesday, May-23-2023 || 11:00 || HG00.303 || Floating in Space: How to Treat the Weak Interaction between CO Molecules in Interstellar Ices
|-
| Bernd Ensing || UvA || Wednesday, May-17-2023 || 10:15 || HG00.514 || Chemical data science entering the fifth paradigm of scientific discoveryspectroscopy in thermotropic Liquid Crystals
|-
| Balakrishnan Naduvalath || University of Nevada || Monday, May-15-2023 || 11:00 || HG00.303 || Chemistry in the Extreme Quantum Regime
|-
| Laura Cattaneo || Max-Planck-Institut,Heidelberg || Thursday, May-11-2023 || 16:30 || HG00.310 || THz spectroscopy in thermotropic Liquid Crystals
|-
| Daniel Stuefer || TCC || Tuesday, May-9-2023 || 11:00 || HG00.506 ||
|-
| Etienne Walraven || TCC || Tuesday, April-11-2023 || 11:00 || HG00.506 || How to become the chosen one: Deterministic tweezer loading of ultracold molecules
|-
| Dipanshu Kumar || TCC || Tuesday, March-21-2023 || 11:00 || HG02.028 || Hybrid QM:QM methods for adsorption of ethanol in H-MFI
|-
| Jacqueline Zeitler || TCC || Tuesday, March-14-2023 || 11:00 || HG02.028 || tba
|-
| Kim Steenbakkers || TCC || Tuesday, March-7-2023 || 11:00 || HG02.028 || The rare-gas effect on Renner-Teller molecules
|-
| Tijs Karman || TCC || Tuesday, February-28-2023 || 11:00 || HG02.028 || Thermalization
|-
| Ad van der Avoird || TCC || Tuesday, February-14-2023 || 11:00 || HG02.028 || Rovibrational transition rates in molecular collisions for astrophysical modeling
|-
| Gilles de Wijs || TCC || Tuesday, February-07-2023 || 11:00 || HG02.028 || Progress report on GIPAW NMR shielding with spin-orbit
|-
| Aleksandra Kiuberis || Groningen || Thursday, December-08-2022 || 11:00 || Zoom || Theoretical study of exotic molecules
|-
| Dipanshu Kumar || TCC || Thursday, November-24-2022 || 11:00 || HG00.506 || Understanding the mechanism of water catalyzed reactions of 2-Methylbenzothiazole using metadynamics
|-
| Amjad Sharafeddien || TCC || Thursday, November-17-2022 || 11:00 || HG00.506 || Field control of molecular collisions
|-
| Ahmad Adam || Wuppertal || Thursday, November-10-2022 || 11:00 || zoom || The Internal Motion of a Free Radical: A Variational Approach
|-
| Nicolo' Villa || Polimi Milano || Thursday, November-03-2022 || 11:00 || HG00.506 || Modelling the adsorption of organic friction modifiers on steel surfaces
|-
| Roel van de Ven || TCC || Thursday, October-27-2022 || 11:00 || HG00.506 || Accelerating the conformational search by combining neural networks and vibrational spectroscopy
|-
| Kim Steenbakkers || FELIX+TCC || Thursday, October-20-2022 || 11:00 || HG00.506 || Probing covalent binding of noble gases: Proof of principle study with ArOH+
|-
| Carlos Rocha || Leiden || Thursday, October-06-2022 || 11:00 || HG00.506 and Zoom || Potential energy surfaces of astrochemically relevant molecules: a short story in several acts
|-
| Tom Speelman || TCC || Thursday, September-29-2022 || 11:00 || HG00.506 || Molecular Dynamics of CO2, H2O and H2 in Mg-MOF74
|-
| Marijn Man|| TCC || Thursday, September-1-2022 || 11:00 || HG03.085 and Zoom || Practice for CHAINS -- short talk
|-
| Jop Wolffs || TCC || Tuesday, July-12-2022 || 15:00 || HG03.054 and Zoom || A DFT study of the magneto-elastic and magnetocaloric properties of new candidate materials for room temperature refrigeration
|-
| Gilles A. de Wijs || TCC || Tuesday, July-05-2022 || 11:00 || HG02.053 and Zoom || Developments concerning NMR parameters: testing and application
|-
| Lele Fang || TCC || Tuesday, June-28-2022 || 11:00 || HG02.053 and Zoom || Investigation of anion mobility in YOH with computational first-principles methods
|-
| Daria Galimberti || TCC || Tuesday, June-21-2022 || 11:00 || HG03.085 and Zoom || Vibrational Circular Dichroism from DFT-MD simulations
|-
| Bas van Beek || VU || Tuesday, June-14-2022 || 11:00 || Zoom || CAT: A Compound Attachment Tool for the construction of composite organic-inorganic chemical species
|-
| Dipanshu Kumar || TCC || Tuesday, June-07-2022 || 11:00 || HG03.085 and Zoom || Hybrid QM:QM methods for adsorption of ethanol in H-MFI
|-
| Prof. Gerrit Groenenboom || TCC || Tuesday, May-31-2022 || 11:00 || HG03.085 and Zoom || Computing intensities in Renner-Teller spectra
|-
| Pascal Vermeeren || VU || Tuesday, May-24-2022 || 11:00 || Zoom || Iminium Catalysis and the Story of Asynchronicity
|-
| Tijs Karman || TCC || Tuesday, May-10-2022 || 11:00 || HG03.085 and zoom || Improv
|-
| Bauke Smits || Leiden || Tuesday, April-26-2022 || 11:00 || Zoom || Accurate Description of the Quantum Dynamical Surface Temperature Effects on the Dissociative Chemisorption of H2 from Cu(111)
|-
| Malek Ben Khalifa || KU Leuven || Tuesday, April-05-2022 || 11:00 || Zoom || Inelastic scattering of interstellar Methyl isocyanide (CH3NC) by Helium : Cross-sections and rate coefficients for A− and E−CH3NC-He
|-
| Gijs Schaftenaar || TCC || Tuesday, March-29-2022 || 11:00 || Zoom || tba
|-
| Erwan Privat || TCC || Tuesday, March-22-2022 || 11:00 || Zoom || tba
|-
| Marijn Man || TCC || Tuesday, March-8-2022 || 11:00 || Zoom || tba
|-
| Prof. Herma Cuppen || TCC || Tuesday, February-22-2022 || 11:00 || Zoom || tba
|-
| Alberto Pérez de Alba Ortíz || Utrecht || Tuesday, February-15-2022 || 11:00 || Zoom || Traversing the free-energy pathways of intricate biomolecular processes
|-
| Etienne Walraven || TCC || Tuesday, February-8-2022 || 11:00 || Zoom || Nuclear tunneling events in low-temperature glasses
|-
| Ad van der Avoird || TCC || Tuesday, February-1-2022 || 11:00 || Zoom || The ammonia dimer story
|-
| Bernadette Mohr || UvA || Tuesday, December-14-2021 || 11:00 || Zoom || Rational discovery of cardiolipin-selective small molecules by coarse-grained high-throughput simulations
|-
| Saba Ghasemlou || TCC || Tuesday, November-23-2021 || 11:00 || Zoom || tba
|-
| Maximilian Menger || Groningen || Tuesday, November-16-2021 || 11:00 || Zoom || Non-adiabatic Molecular Dynamics: A data-driven approach
|-
| Prof. Herma Cuppen || TCC || Tuesday, November-02-2021 || 11:00 || Zoom || Energy dissipation and restructuring in interstellar ice
|-
| Jesús Pérez Ríos || Fritz Haber || Tuesday, October-26-2021 || 11:00 || Zoom || Few-body processes in atom-ion hybrid systems
|-
| Dipanshu Kumar || TCC || Tuesday, October-19-2021 || 11:00 || Zoom || Energy transfer in formaldehyde-graphene collision
|-
| Alice Cuzzocrea || Twente || Tuesday, October-05-2021 || 11:00 || Zoom || Modeling photo-excitations with quantum Monte Carlo
|-
| Prof. Gerrit Groenenboom || TCC || Tuesday, September-28-2021 || 11:00 || Zoom || Anharmonic vibrations
|-
| Caroline Stadler || TCC || Tuesday, July-27-2021 || 11:00 || Zoom || The gas-grain modelling of the chemical evolution of molecular clouds as a function of metallicity
|-
| Flavio Siro Brigiano || VU Brussel || Tuesday, July-22-2021 || 11:00 || Zoom || Reactivity at aqueous interfaces by enhanced sampling MD simulations
|-
| MSc Saba Ghasemlou || TCC || Tuesday, July-13-2021 || 11:00 || Zoom || Simulation of the phase transition in DL-methionine
|-
| Erwan Privat || TCC || Tuesday, July-06-2021 || 11:00 || Zoom || Quantum dynamics of the oxygen isotopic exchange: lifetimes of metastable states of the ozone intermediate complex
|-
| Fabian Berger || HU Berlin || Tuesday, June-29-2021 || 11:00 || Zoom || MD Simulations with Chemical Accuracy - Adsorption in Zeolites
|-
| Daria Galimberti || TCC || Tuesday, June-22-2021 || 11:00 || Zoom || Vibrational specrtra from MD simulations: strengths and weaknesses
|-
| Lieke Geessinck || TCC || Tuesday, June-15-2021 || 11:00 || Zoom || Potential energy surfaces of the tagged Renner Teller ion C2H+
|-
| Mattew D. Frye || Durham University || Tuesday, June-08-2021 || 11:00 || Zoom || tba
|-
| Prof. Herma Cuppen || TCC || Tuesday, June-01-2021 || 11:00 || Zoom || tba
|-
| MSc Kim Steenbakkers || FELIX+TCC || Tuesday, May-25-2021 || 11:00 || Zoom || Elucidation of Renner-Teller and spin-orbit splitting patterns for Ne-C2H+ weakly bound complex
|-
|}

== History, 2011-2016 ==
[http://www.theochem.ru.nl/meeting.html Meetings 2011-2016]

Groupmeeting

2025-09-10T18:27:04Z

Gerritg: /* Schedule */ Marius

== Schedule ==

12.30 -- 13.15 on Mondays

* HG00.065, 15 sep Hanwei Yang
* HG00.065, 29 sep Marius Gerlach
* HG00.065, 13 oct Vacant
* HG00.065, 27 oct Hubert Jozwiak
* HG01.029, 10 nov Joseph Salaris
* HG01.029, 17 nov Tom Speelman
* HG01.029, 24 nov Roel van de Ven
* HG01.029, 8 dec Nikhila Chandran

== Group meeting schedule Theoretical and Computational Chemistry ==

{| class="wikitable"
! Name !! from !! date !! time !! location || title
|-
| Jelena Boskovic || TCC || Monday, May-26-2025 || 12:30 || HG01.029 || Uncovering Non-LTE Processes in Star- and Planet-Forming Regions: Calculating CO₂-He Rovibrational Rates
|-
| Etienne Walraven || TCC || Monday, May-12-2025 || 12:30 || HG01.029 || Dipole-dipole: the spin-off -- Hyperfine van der Waals repulsion between open-shell polar molecules
|-
| Saba Ghasemlou || TCC || Tuesday, Apr-29-2025 || 11:00 || HG01.029 ||
|-
| Kevin Perez || TCC || Monday, Apr-28-2025 || 12:30 || HG01.029 ||
|-
| Carlo Saporiti || Milan || Tuesday, Apr-22-2025 || 12:30 || HG01.029 ||
|-
| Kang Feng || Southern University of Science and Technology, China || Thursday, April-17-2025 || 14:00 || Online || Constructing Initial Wave Packets for Low Collision Energies in a Time-Dependent Method for Elastic and Inelastic Scattering
|-
| Ad van der Avoird || TCC || Monday, Mar-31-2025 || 12:30 || HG01.029 || Quantum tunneling in Van der Waals and hydrogen bonded dimers
|-
| Tom Speelman || TCC || Monday, Mar-24-2025 || 12:30 || HG01.029 ||
|-
| Hanwei Yang || Peking University || Monday, Mar-17-2025 || 10:00 || Zoom ||
|-
| Roel van de Ven || TCC || Monday, Mar-10-2025 || 12:30 || HG01.029 || Finding a needle in a needlestack: Leveraging vibrational spectra and machine learning to guide conformational search
|-
| Dipanshu Kumar || TCC || Monday, Feb-24-2025 || 12:30 || HG01.029 || Computational route for early detection of hemoglobin disorders
|-
| Jan Meisner || HHU Dusseldorf || Tuesday, Feb-18-2025 || 14:30 || Mercator ||
|-
| Joseph Salaris || TCC || Monday, Feb-10-2025 || 12:30 || HG01.029 || Astrochemical Kinetic Monte Carlo Modeling of Ammonium Salts
|-
| Nikhila Chandran || TCC || Monday, Feb-03-2025 || 12:30 || HG01.029 ||
|-
| Herma Cuppen || TCC || Monday, Jan-27-2025 || 12:30 || HG01.029 ||
|-
| Tom Speelman || TCC || Monday, Dec-09-2024 || 12:30 || HG00.308 ||
|-
| Dipanshu Kumar || TCC || Tuesday, Nov-26-2024 || 12:30 || HG00.308 || Practice for CHAINS -- Adsorption of ethanol in H-ZSM-5
|-
| Thomas thevenet || Sorbonne || Tuesday, Nov-26-2024 || 12:30 || HG00.308 || Super Acid Chemistry in Icy Giants' Interiors
|-
| Hubert Jozwiak || Torun || Monday, Nov-18-2024 || 12:45 || HG00.308 || Collisions of simple molecules for fundamental studies
|-
| Carlo Saporiti || Milan || Monday, Nov-11-2024 || 12:45 || HG00.308 ||
|-
| Hannes Jónsson || Iceland || Tuesday, Nov-05-2024 || 13:30 || Mercator 3 ||
|-
| Etienne Walraven || TCC || Monday, Sep-30-2024 || 12:45 || HG00.308 || Colliding Ammonia: a dipole-dipole story, Or is it...?
|-
| Gilles de Wijs || TCC || Monday, Sep-23-2024 || 12:45 || HG00.308 ||
|-
| Nikhila Chandran || TCC || Monday, Sep-16-2024 || 12:45 || HG00.308 || Collision induced absorption spectra for interacting pairs of heteroatoms
|-
| Roel van de Ven || TCC || Thursday, Sep-05-2024 || 11:00 || Transitorium 1.018 || Finding a needle in a needlestack: Leveraging vibrational spectra and machine learning to guide conformational search
|-
| Tobias Dijkhuis || TCC || Thursday, July-04-2024 || 11:00 || HG || Accurate and Efficient Crystal Structure Prediction using Bayesian Optimization
|-
| Gilles de Wijs || TCC || Thursday, June-27-2024 || 11:00 || HG01.029 ||
|-
| Dipanshu Kumar || TCC || Thursday, June-20-2024 || 11:00 || HG01.029 || The fate of the hesitating proton: Ethanol Adsorption in H-MFI
|-
| Ad van der Avoird || TCC || Thursday, June-13-2024 || 11:00 || HG01.029 || Para-ortho H2 conversion by collisions with O2 and NO
|-
| Joseph Salaris || TCC || Thursday, June-06-2024 || 11:00 || HG00.065 || Project update: development of grid KMC model
|-
| Jesse Voorhorst || Deventer || Thursday, May-23-2024 || 11:00 || HG00.065 ||
|-
| Tom Speelman || TCC || Thursday, May-16-2024 || 11:00 || HG00.065 || Spin-Orbit Coupled Calculation of NMR Shieldings
|-
| Marlene Bosquez || Budapest || Thursday, April-25-2024 || 11:00 || HG00.065 || Raman spectroscopy of thymine and uracil
|-
| Tijs Karman || RU || Thursday, April-18-2024 || 11:00 || HG00.304 || BEC of dipolar molecules
|-
| Jasper v/d Kraats || TU/e || Thursday, April-11-2024 || 11:00 || HG00.304 || Non-equilibrium correlation dynamics in the unitary Bose gas
|-
| Etienne Walraven || TCC || Tuesday, April-02-2024 || 11:00 || HG00.023 || Ultracold molecules: how not to lose them -- A step towards larger molecular quantum computers
|-
| Herma Cuppen || TCC || Tuesday, March-26-2024 || 11:00 || HG01.029 ||
|-
| Yuly Chamorro Mena || Groningen || Tuesday, March-19-2024 || 11:00 || HG01.029 ||
|-
| Roel van de Ven || TCC || Tuesday, March-05-2024 || 11:00 || HG01.029 || Building blocks for accelerating conformational search using vibrational spectra and machine learning
|-
| Etienne Walraven || TCC || Tuesday, February-20-2024 || 11:00 || HG01.029 || Rotational Repulsion: Rotational state dependence of interactions between polar molecules
|-
| Hashem Jabor || TCC || Tuesday, February-13-2024 || 11:00 || HG00.308 ||
|-
| Sasha Kiuberis || TCC || Tuesday, February-06-2024 || 11:00 || HG00.308 ||
|-
| Joseph Salaris || TCC || Tuesday, December-12-2023 || 11:00 || Mercator 3, 03.057 || ERS Ice Age modeling project
|-
| Zeno van den Heuvel || TCC || Tuesday, December-05-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Kevin Pérez || TCC || Tuesday, November-21-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Nikhila Chandran || TCC || Tuesday, November-14-2023 || 11:00 || Mercator 3, 03.057 || Comprehensive calculation of collision induced absorption spectra for HITRAN database
|-
| Tobias Dijkhuis || TCC || Tuesday, November-07-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Dian Schrauwen || TCC || Tuesday, October-31-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Dipanshu Kumar || TCC || Tuesday, October-24-2023 || 11:00 || Mercator 3, 03.057 || Revealing the unique role of water in the formation of benzothiazoles
|-
| Marijn Man || TCC || Tuesday, October-03-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Tom Speelman || TCC || Tuesday, July-04-2023 || 11:00 || HG00.506 || Double-edged approach to Ab Initio Solid-state NMR Shieldings
|-
| Dian Schrauwen || TCC || Tuesday, June-20-2023 || 11:00 || HG00.506 || On-resonance infrared irradiation of interstellar ice analogues
|-
| Gerrit C. Groenenboom || TCC || Tuesday, June-13-2023 || 11:00 || HG00.506 || Diabatic states for CCH+
|-
| Kevin Perez Alvarez || Groningen || MONDAY, June-12-2023 || 13:30 || HG02.032 || Radiative Association of Diatomic Molecules: in the Interstellar Medium
|-
| Roel van de Ven || TCC || Tuesday, June-06-2023 || 11:00 || HG00.506 || Building blocks for accelerating conformational search using vibrational spectra
|-
| Joseph Salaris || TCC || Tuesday, May-30-2023 || 11:00 || HG00.310 || Kinetic Monte Carlo (KMC) simulation of interstellar ice layers
|-
| Brian Ferrari || Leiden || Tuesday, May-23-2023 || 11:00 || HG00.303 || Floating in Space: How to Treat the Weak Interaction between CO Molecules in Interstellar Ices
|-
| Bernd Ensing || UvA || Wednesday, May-17-2023 || 10:15 || HG00.514 || Chemical data science entering the fifth paradigm of scientific discoveryspectroscopy in thermotropic Liquid Crystals
|-
| Balakrishnan Naduvalath || University of Nevada || Monday, May-15-2023 || 11:00 || HG00.303 || Chemistry in the Extreme Quantum Regime
|-
| Laura Cattaneo || Max-Planck-Institut,Heidelberg || Thursday, May-11-2023 || 16:30 || HG00.310 || THz spectroscopy in thermotropic Liquid Crystals
|-
| Daniel Stuefer || TCC || Tuesday, May-9-2023 || 11:00 || HG00.506 ||
|-
| Etienne Walraven || TCC || Tuesday, April-11-2023 || 11:00 || HG00.506 || How to become the chosen one: Deterministic tweezer loading of ultracold molecules
|-
| Dipanshu Kumar || TCC || Tuesday, March-21-2023 || 11:00 || HG02.028 || Hybrid QM:QM methods for adsorption of ethanol in H-MFI
|-
| Jacqueline Zeitler || TCC || Tuesday, March-14-2023 || 11:00 || HG02.028 || tba
|-
| Kim Steenbakkers || TCC || Tuesday, March-7-2023 || 11:00 || HG02.028 || The rare-gas effect on Renner-Teller molecules
|-
| Tijs Karman || TCC || Tuesday, February-28-2023 || 11:00 || HG02.028 || Thermalization
|-
| Ad van der Avoird || TCC || Tuesday, February-14-2023 || 11:00 || HG02.028 || Rovibrational transition rates in molecular collisions for astrophysical modeling
|-
| Gilles de Wijs || TCC || Tuesday, February-07-2023 || 11:00 || HG02.028 || Progress report on GIPAW NMR shielding with spin-orbit
|-
| Aleksandra Kiuberis || Groningen || Thursday, December-08-2022 || 11:00 || Zoom || Theoretical study of exotic molecules
|-
| Dipanshu Kumar || TCC || Thursday, November-24-2022 || 11:00 || HG00.506 || Understanding the mechanism of water catalyzed reactions of 2-Methylbenzothiazole using metadynamics
|-
| Amjad Sharafeddien || TCC || Thursday, November-17-2022 || 11:00 || HG00.506 || Field control of molecular collisions
|-
| Ahmad Adam || Wuppertal || Thursday, November-10-2022 || 11:00 || zoom || The Internal Motion of a Free Radical: A Variational Approach
|-
| Nicolo' Villa || Polimi Milano || Thursday, November-03-2022 || 11:00 || HG00.506 || Modelling the adsorption of organic friction modifiers on steel surfaces
|-
| Roel van de Ven || TCC || Thursday, October-27-2022 || 11:00 || HG00.506 || Accelerating the conformational search by combining neural networks and vibrational spectroscopy
|-
| Kim Steenbakkers || FELIX+TCC || Thursday, October-20-2022 || 11:00 || HG00.506 || Probing covalent binding of noble gases: Proof of principle study with ArOH+
|-
| Carlos Rocha || Leiden || Thursday, October-06-2022 || 11:00 || HG00.506 and Zoom || Potential energy surfaces of astrochemically relevant molecules: a short story in several acts
|-
| Tom Speelman || TCC || Thursday, September-29-2022 || 11:00 || HG00.506 || Molecular Dynamics of CO2, H2O and H2 in Mg-MOF74
|-
| Marijn Man|| TCC || Thursday, September-1-2022 || 11:00 || HG03.085 and Zoom || Practice for CHAINS -- short talk
|-
| Jop Wolffs || TCC || Tuesday, July-12-2022 || 15:00 || HG03.054 and Zoom || A DFT study of the magneto-elastic and magnetocaloric properties of new candidate materials for room temperature refrigeration
|-
| Gilles A. de Wijs || TCC || Tuesday, July-05-2022 || 11:00 || HG02.053 and Zoom || Developments concerning NMR parameters: testing and application
|-
| Lele Fang || TCC || Tuesday, June-28-2022 || 11:00 || HG02.053 and Zoom || Investigation of anion mobility in YOH with computational first-principles methods
|-
| Daria Galimberti || TCC || Tuesday, June-21-2022 || 11:00 || HG03.085 and Zoom || Vibrational Circular Dichroism from DFT-MD simulations
|-
| Bas van Beek || VU || Tuesday, June-14-2022 || 11:00 || Zoom || CAT: A Compound Attachment Tool for the construction of composite organic-inorganic chemical species
|-
| Dipanshu Kumar || TCC || Tuesday, June-07-2022 || 11:00 || HG03.085 and Zoom || Hybrid QM:QM methods for adsorption of ethanol in H-MFI
|-
| Prof. Gerrit Groenenboom || TCC || Tuesday, May-31-2022 || 11:00 || HG03.085 and Zoom || Computing intensities in Renner-Teller spectra
|-
| Pascal Vermeeren || VU || Tuesday, May-24-2022 || 11:00 || Zoom || Iminium Catalysis and the Story of Asynchronicity
|-
| Tijs Karman || TCC || Tuesday, May-10-2022 || 11:00 || HG03.085 and zoom || Improv
|-
| Bauke Smits || Leiden || Tuesday, April-26-2022 || 11:00 || Zoom || Accurate Description of the Quantum Dynamical Surface Temperature Effects on the Dissociative Chemisorption of H2 from Cu(111)
|-
| Malek Ben Khalifa || KU Leuven || Tuesday, April-05-2022 || 11:00 || Zoom || Inelastic scattering of interstellar Methyl isocyanide (CH3NC) by Helium : Cross-sections and rate coefficients for A− and E−CH3NC-He
|-
| Gijs Schaftenaar || TCC || Tuesday, March-29-2022 || 11:00 || Zoom || tba
|-
| Erwan Privat || TCC || Tuesday, March-22-2022 || 11:00 || Zoom || tba
|-
| Marijn Man || TCC || Tuesday, March-8-2022 || 11:00 || Zoom || tba
|-
| Prof. Herma Cuppen || TCC || Tuesday, February-22-2022 || 11:00 || Zoom || tba
|-
| Alberto Pérez de Alba Ortíz || Utrecht || Tuesday, February-15-2022 || 11:00 || Zoom || Traversing the free-energy pathways of intricate biomolecular processes
|-
| Etienne Walraven || TCC || Tuesday, February-8-2022 || 11:00 || Zoom || Nuclear tunneling events in low-temperature glasses
|-
| Ad van der Avoird || TCC || Tuesday, February-1-2022 || 11:00 || Zoom || The ammonia dimer story
|-
| Bernadette Mohr || UvA || Tuesday, December-14-2021 || 11:00 || Zoom || Rational discovery of cardiolipin-selective small molecules by coarse-grained high-throughput simulations
|-
| Saba Ghasemlou || TCC || Tuesday, November-23-2021 || 11:00 || Zoom || tba
|-
| Maximilian Menger || Groningen || Tuesday, November-16-2021 || 11:00 || Zoom || Non-adiabatic Molecular Dynamics: A data-driven approach
|-
| Prof. Herma Cuppen || TCC || Tuesday, November-02-2021 || 11:00 || Zoom || Energy dissipation and restructuring in interstellar ice
|-
| Jesús Pérez Ríos || Fritz Haber || Tuesday, October-26-2021 || 11:00 || Zoom || Few-body processes in atom-ion hybrid systems
|-
| Dipanshu Kumar || TCC || Tuesday, October-19-2021 || 11:00 || Zoom || Energy transfer in formaldehyde-graphene collision
|-
| Alice Cuzzocrea || Twente || Tuesday, October-05-2021 || 11:00 || Zoom || Modeling photo-excitations with quantum Monte Carlo
|-
| Prof. Gerrit Groenenboom || TCC || Tuesday, September-28-2021 || 11:00 || Zoom || Anharmonic vibrations
|-
| Caroline Stadler || TCC || Tuesday, July-27-2021 || 11:00 || Zoom || The gas-grain modelling of the chemical evolution of molecular clouds as a function of metallicity
|-
| Flavio Siro Brigiano || VU Brussel || Tuesday, July-22-2021 || 11:00 || Zoom || Reactivity at aqueous interfaces by enhanced sampling MD simulations
|-
| MSc Saba Ghasemlou || TCC || Tuesday, July-13-2021 || 11:00 || Zoom || Simulation of the phase transition in DL-methionine
|-
| Erwan Privat || TCC || Tuesday, July-06-2021 || 11:00 || Zoom || Quantum dynamics of the oxygen isotopic exchange: lifetimes of metastable states of the ozone intermediate complex
|-
| Fabian Berger || HU Berlin || Tuesday, June-29-2021 || 11:00 || Zoom || MD Simulations with Chemical Accuracy - Adsorption in Zeolites
|-
| Daria Galimberti || TCC || Tuesday, June-22-2021 || 11:00 || Zoom || Vibrational specrtra from MD simulations: strengths and weaknesses
|-
| Lieke Geessinck || TCC || Tuesday, June-15-2021 || 11:00 || Zoom || Potential energy surfaces of the tagged Renner Teller ion C2H+
|-
| Mattew D. Frye || Durham University || Tuesday, June-08-2021 || 11:00 || Zoom || tba
|-
| Prof. Herma Cuppen || TCC || Tuesday, June-01-2021 || 11:00 || Zoom || tba
|-
| MSc Kim Steenbakkers || FELIX+TCC || Tuesday, May-25-2021 || 11:00 || Zoom || Elucidation of Renner-Teller and spin-orbit splitting patterns for Ne-C2H+ weakly bound complex
|-
|}

== History, 2011-2016 ==
[http://www.theochem.ru.nl/meeting.html Meetings 2011-2016]

Groupmeeting

2025-06-19T11:31:33Z

Gerritg: /* Schedule */

== Schedule ==

12.30 -- 13.15 on Mondays

* HG01.029, 16 Jun, Ama Agyemang
* HG01.029, 23 Jun, '' Buffer ''
* HG01.029, 30 Jun, '''9:30 -- 10:30''' Stijn van de Ven, Stefan Wes, Ulash Kayabash

* HG00.065, 07 Jul, '''13:00 -- 13:45''' Alexander Blech, Berlin, [https://www.theochem.ru.nl/abstract_Alexander_Blech.html abstract]

(HG00.065 booked after 23 June until half July)

== Group meeting schedule Theoretical and Computational Chemistry ==

{| class="wikitable"
! Name !! from !! date !! time !! location || title
|-
| Jelena Boskovic || TCC || Monday, May-26-2025 || 12:30 || HG01.029 || Uncovering Non-LTE Processes in Star- and Planet-Forming Regions: Calculating CO₂-He Rovibrational Rates
|-
| Etienne Walraven || TCC || Monday, May-12-2025 || 12:30 || HG01.029 || Dipole-dipole: the spin-off -- Hyperfine van der Waals repulsion between open-shell polar molecules
|-
| Saba Ghasemlou || TCC || Tuesday, Apr-29-2025 || 11:00 || HG01.029 ||
|-
| Kevin Perez || TCC || Monday, Apr-28-2025 || 12:30 || HG01.029 ||
|-
| Carlo Saporiti || Milan || Tuesday, Apr-22-2025 || 12:30 || HG01.029 ||
|-
| Kang Feng || Southern University of Science and Technology, China || Thursday, April-17-2025 || 14:00 || Online || Constructing Initial Wave Packets for Low Collision Energies in a Time-Dependent Method for Elastic and Inelastic Scattering
|-
| Ad van der Avoird || TCC || Monday, Mar-31-2025 || 12:30 || HG01.029 || Quantum tunneling in Van der Waals and hydrogen bonded dimers
|-
| Tom Speelman || TCC || Monday, Mar-24-2025 || 12:30 || HG01.029 ||
|-
| Hanwei Yang || Peking University || Monday, Mar-17-2025 || 10:00 || Zoom ||
|-
| Roel van de Ven || TCC || Monday, Mar-10-2025 || 12:30 || HG01.029 || Finding a needle in a needlestack: Leveraging vibrational spectra and machine learning to guide conformational search
|-
| Dipanshu Kumar || TCC || Monday, Feb-24-2025 || 12:30 || HG01.029 || Computational route for early detection of hemoglobin disorders
|-
| Jan Meisner || HHU Dusseldorf || Tuesday, Feb-18-2025 || 14:30 || Mercator ||
|-
| Joseph Salaris || TCC || Monday, Feb-10-2025 || 12:30 || HG01.029 || Astrochemical Kinetic Monte Carlo Modeling of Ammonium Salts
|-
| Nikhila Chandran || TCC || Monday, Feb-03-2025 || 12:30 || HG01.029 ||
|-
| Herma Cuppen || TCC || Monday, Jan-27-2025 || 12:30 || HG01.029 ||
|-
| Tom Speelman || TCC || Monday, Dec-09-2024 || 12:30 || HG00.308 ||
|-
| Dipanshu Kumar || TCC || Tuesday, Nov-26-2024 || 12:30 || HG00.308 || Practice for CHAINS -- Adsorption of ethanol in H-ZSM-5
|-
| Thomas thevenet || Sorbonne || Tuesday, Nov-26-2024 || 12:30 || HG00.308 || Super Acid Chemistry in Icy Giants' Interiors
|-
| Hubert Jozwiak || Torun || Monday, Nov-18-2024 || 12:45 || HG00.308 || Collisions of simple molecules for fundamental studies
|-
| Carlo Saporiti || Milan || Monday, Nov-11-2024 || 12:45 || HG00.308 ||
|-
| Hannes Jónsson || Iceland || Tuesday, Nov-05-2024 || 13:30 || Mercator 3 ||
|-
| Etienne Walraven || TCC || Monday, Sep-30-2024 || 12:45 || HG00.308 || Colliding Ammonia: a dipole-dipole story, Or is it...?
|-
| Gilles de Wijs || TCC || Monday, Sep-23-2024 || 12:45 || HG00.308 ||
|-
| Nikhila Chandran || TCC || Monday, Sep-16-2024 || 12:45 || HG00.308 || Collision induced absorption spectra for interacting pairs of heteroatoms
|-
| Roel van de Ven || TCC || Thursday, Sep-05-2024 || 11:00 || Transitorium 1.018 || Finding a needle in a needlestack: Leveraging vibrational spectra and machine learning to guide conformational search
|-
| Tobias Dijkhuis || TCC || Thursday, July-04-2024 || 11:00 || HG || Accurate and Efficient Crystal Structure Prediction using Bayesian Optimization
|-
| Gilles de Wijs || TCC || Thursday, June-27-2024 || 11:00 || HG01.029 ||
|-
| Dipanshu Kumar || TCC || Thursday, June-20-2024 || 11:00 || HG01.029 || The fate of the hesitating proton: Ethanol Adsorption in H-MFI
|-
| Ad van der Avoird || TCC || Thursday, June-13-2024 || 11:00 || HG01.029 || Para-ortho H2 conversion by collisions with O2 and NO
|-
| Joseph Salaris || TCC || Thursday, June-06-2024 || 11:00 || HG00.065 || Project update: development of grid KMC model
|-
| Jesse Voorhorst || Deventer || Thursday, May-23-2024 || 11:00 || HG00.065 ||
|-
| Tom Speelman || TCC || Thursday, May-16-2024 || 11:00 || HG00.065 || Spin-Orbit Coupled Calculation of NMR Shieldings
|-
| Marlene Bosquez || Budapest || Thursday, April-25-2024 || 11:00 || HG00.065 || Raman spectroscopy of thymine and uracil
|-
| Tijs Karman || RU || Thursday, April-18-2024 || 11:00 || HG00.304 || BEC of dipolar molecules
|-
| Jasper v/d Kraats || TU/e || Thursday, April-11-2024 || 11:00 || HG00.304 || Non-equilibrium correlation dynamics in the unitary Bose gas
|-
| Etienne Walraven || TCC || Tuesday, April-02-2024 || 11:00 || HG00.023 || Ultracold molecules: how not to lose them -- A step towards larger molecular quantum computers
|-
| Herma Cuppen || TCC || Tuesday, March-26-2024 || 11:00 || HG01.029 ||
|-
| Yuly Chamorro Mena || Groningen || Tuesday, March-19-2024 || 11:00 || HG01.029 ||
|-
| Roel van de Ven || TCC || Tuesday, March-05-2024 || 11:00 || HG01.029 || Building blocks for accelerating conformational search using vibrational spectra and machine learning
|-
| Etienne Walraven || TCC || Tuesday, February-20-2024 || 11:00 || HG01.029 || Rotational Repulsion: Rotational state dependence of interactions between polar molecules
|-
| Hashem Jabor || TCC || Tuesday, February-13-2024 || 11:00 || HG00.308 ||
|-
| Sasha Kiuberis || TCC || Tuesday, February-06-2024 || 11:00 || HG00.308 ||
|-
| Joseph Salaris || TCC || Tuesday, December-12-2023 || 11:00 || Mercator 3, 03.057 || ERS Ice Age modeling project
|-
| Zeno van den Heuvel || TCC || Tuesday, December-05-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Kevin Pérez || TCC || Tuesday, November-21-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Nikhila Chandran || TCC || Tuesday, November-14-2023 || 11:00 || Mercator 3, 03.057 || Comprehensive calculation of collision induced absorption spectra for HITRAN database
|-
| Tobias Dijkhuis || TCC || Tuesday, November-07-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Dian Schrauwen || TCC || Tuesday, October-31-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Dipanshu Kumar || TCC || Tuesday, October-24-2023 || 11:00 || Mercator 3, 03.057 || Revealing the unique role of water in the formation of benzothiazoles
|-
| Marijn Man || TCC || Tuesday, October-03-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Tom Speelman || TCC || Tuesday, July-04-2023 || 11:00 || HG00.506 || Double-edged approach to Ab Initio Solid-state NMR Shieldings
|-
| Dian Schrauwen || TCC || Tuesday, June-20-2023 || 11:00 || HG00.506 || On-resonance infrared irradiation of interstellar ice analogues
|-
| Gerrit C. Groenenboom || TCC || Tuesday, June-13-2023 || 11:00 || HG00.506 || Diabatic states for CCH+
|-
| Kevin Perez Alvarez || Groningen || MONDAY, June-12-2023 || 13:30 || HG02.032 || Radiative Association of Diatomic Molecules: in the Interstellar Medium
|-
| Roel van de Ven || TCC || Tuesday, June-06-2023 || 11:00 || HG00.506 || Building blocks for accelerating conformational search using vibrational spectra
|-
| Joseph Salaris || TCC || Tuesday, May-30-2023 || 11:00 || HG00.310 || Kinetic Monte Carlo (KMC) simulation of interstellar ice layers
|-
| Brian Ferrari || Leiden || Tuesday, May-23-2023 || 11:00 || HG00.303 || Floating in Space: How to Treat the Weak Interaction between CO Molecules in Interstellar Ices
|-
| Bernd Ensing || UvA || Wednesday, May-17-2023 || 10:15 || HG00.514 || Chemical data science entering the fifth paradigm of scientific discoveryspectroscopy in thermotropic Liquid Crystals
|-
| Balakrishnan Naduvalath || University of Nevada || Monday, May-15-2023 || 11:00 || HG00.303 || Chemistry in the Extreme Quantum Regime
|-
| Laura Cattaneo || Max-Planck-Institut,Heidelberg || Thursday, May-11-2023 || 16:30 || HG00.310 || THz spectroscopy in thermotropic Liquid Crystals
|-
| Daniel Stuefer || TCC || Tuesday, May-9-2023 || 11:00 || HG00.506 ||
|-
| Etienne Walraven || TCC || Tuesday, April-11-2023 || 11:00 || HG00.506 || How to become the chosen one: Deterministic tweezer loading of ultracold molecules
|-
| Dipanshu Kumar || TCC || Tuesday, March-21-2023 || 11:00 || HG02.028 || Hybrid QM:QM methods for adsorption of ethanol in H-MFI
|-
| Jacqueline Zeitler || TCC || Tuesday, March-14-2023 || 11:00 || HG02.028 || tba
|-
| Kim Steenbakkers || TCC || Tuesday, March-7-2023 || 11:00 || HG02.028 || The rare-gas effect on Renner-Teller molecules
|-
| Tijs Karman || TCC || Tuesday, February-28-2023 || 11:00 || HG02.028 || Thermalization
|-
| Ad van der Avoird || TCC || Tuesday, February-14-2023 || 11:00 || HG02.028 || Rovibrational transition rates in molecular collisions for astrophysical modeling
|-
| Gilles de Wijs || TCC || Tuesday, February-07-2023 || 11:00 || HG02.028 || Progress report on GIPAW NMR shielding with spin-orbit
|-
| Aleksandra Kiuberis || Groningen || Thursday, December-08-2022 || 11:00 || Zoom || Theoretical study of exotic molecules
|-
| Dipanshu Kumar || TCC || Thursday, November-24-2022 || 11:00 || HG00.506 || Understanding the mechanism of water catalyzed reactions of 2-Methylbenzothiazole using metadynamics
|-
| Amjad Sharafeddien || TCC || Thursday, November-17-2022 || 11:00 || HG00.506 || Field control of molecular collisions
|-
| Ahmad Adam || Wuppertal || Thursday, November-10-2022 || 11:00 || zoom || The Internal Motion of a Free Radical: A Variational Approach
|-
| Nicolo' Villa || Polimi Milano || Thursday, November-03-2022 || 11:00 || HG00.506 || Modelling the adsorption of organic friction modifiers on steel surfaces
|-
| Roel van de Ven || TCC || Thursday, October-27-2022 || 11:00 || HG00.506 || Accelerating the conformational search by combining neural networks and vibrational spectroscopy
|-
| Kim Steenbakkers || FELIX+TCC || Thursday, October-20-2022 || 11:00 || HG00.506 || Probing covalent binding of noble gases: Proof of principle study with ArOH+
|-
| Carlos Rocha || Leiden || Thursday, October-06-2022 || 11:00 || HG00.506 and Zoom || Potential energy surfaces of astrochemically relevant molecules: a short story in several acts
|-
| Tom Speelman || TCC || Thursday, September-29-2022 || 11:00 || HG00.506 || Molecular Dynamics of CO2, H2O and H2 in Mg-MOF74
|-
| Marijn Man|| TCC || Thursday, September-1-2022 || 11:00 || HG03.085 and Zoom || Practice for CHAINS -- short talk
|-
| Jop Wolffs || TCC || Tuesday, July-12-2022 || 15:00 || HG03.054 and Zoom || A DFT study of the magneto-elastic and magnetocaloric properties of new candidate materials for room temperature refrigeration
|-
| Gilles A. de Wijs || TCC || Tuesday, July-05-2022 || 11:00 || HG02.053 and Zoom || Developments concerning NMR parameters: testing and application
|-
| Lele Fang || TCC || Tuesday, June-28-2022 || 11:00 || HG02.053 and Zoom || Investigation of anion mobility in YOH with computational first-principles methods
|-
| Daria Galimberti || TCC || Tuesday, June-21-2022 || 11:00 || HG03.085 and Zoom || Vibrational Circular Dichroism from DFT-MD simulations
|-
| Bas van Beek || VU || Tuesday, June-14-2022 || 11:00 || Zoom || CAT: A Compound Attachment Tool for the construction of composite organic-inorganic chemical species
|-
| Dipanshu Kumar || TCC || Tuesday, June-07-2022 || 11:00 || HG03.085 and Zoom || Hybrid QM:QM methods for adsorption of ethanol in H-MFI
|-
| Prof. Gerrit Groenenboom || TCC || Tuesday, May-31-2022 || 11:00 || HG03.085 and Zoom || Computing intensities in Renner-Teller spectra
|-
| Pascal Vermeeren || VU || Tuesday, May-24-2022 || 11:00 || Zoom || Iminium Catalysis and the Story of Asynchronicity
|-
| Tijs Karman || TCC || Tuesday, May-10-2022 || 11:00 || HG03.085 and zoom || Improv
|-
| Bauke Smits || Leiden || Tuesday, April-26-2022 || 11:00 || Zoom || Accurate Description of the Quantum Dynamical Surface Temperature Effects on the Dissociative Chemisorption of H2 from Cu(111)
|-
| Malek Ben Khalifa || KU Leuven || Tuesday, April-05-2022 || 11:00 || Zoom || Inelastic scattering of interstellar Methyl isocyanide (CH3NC) by Helium : Cross-sections and rate coefficients for A− and E−CH3NC-He
|-
| Gijs Schaftenaar || TCC || Tuesday, March-29-2022 || 11:00 || Zoom || tba
|-
| Erwan Privat || TCC || Tuesday, March-22-2022 || 11:00 || Zoom || tba
|-
| Marijn Man || TCC || Tuesday, March-8-2022 || 11:00 || Zoom || tba
|-
| Prof. Herma Cuppen || TCC || Tuesday, February-22-2022 || 11:00 || Zoom || tba
|-
| Alberto Pérez de Alba Ortíz || Utrecht || Tuesday, February-15-2022 || 11:00 || Zoom || Traversing the free-energy pathways of intricate biomolecular processes
|-
| Etienne Walraven || TCC || Tuesday, February-8-2022 || 11:00 || Zoom || Nuclear tunneling events in low-temperature glasses
|-
| Ad van der Avoird || TCC || Tuesday, February-1-2022 || 11:00 || Zoom || The ammonia dimer story
|-
| Bernadette Mohr || UvA || Tuesday, December-14-2021 || 11:00 || Zoom || Rational discovery of cardiolipin-selective small molecules by coarse-grained high-throughput simulations
|-
| Saba Ghasemlou || TCC || Tuesday, November-23-2021 || 11:00 || Zoom || tba
|-
| Maximilian Menger || Groningen || Tuesday, November-16-2021 || 11:00 || Zoom || Non-adiabatic Molecular Dynamics: A data-driven approach
|-
| Prof. Herma Cuppen || TCC || Tuesday, November-02-2021 || 11:00 || Zoom || Energy dissipation and restructuring in interstellar ice
|-
| Jesús Pérez Ríos || Fritz Haber || Tuesday, October-26-2021 || 11:00 || Zoom || Few-body processes in atom-ion hybrid systems
|-
| Dipanshu Kumar || TCC || Tuesday, October-19-2021 || 11:00 || Zoom || Energy transfer in formaldehyde-graphene collision
|-
| Alice Cuzzocrea || Twente || Tuesday, October-05-2021 || 11:00 || Zoom || Modeling photo-excitations with quantum Monte Carlo
|-
| Prof. Gerrit Groenenboom || TCC || Tuesday, September-28-2021 || 11:00 || Zoom || Anharmonic vibrations
|-
| Caroline Stadler || TCC || Tuesday, July-27-2021 || 11:00 || Zoom || The gas-grain modelling of the chemical evolution of molecular clouds as a function of metallicity
|-
| Flavio Siro Brigiano || VU Brussel || Tuesday, July-22-2021 || 11:00 || Zoom || Reactivity at aqueous interfaces by enhanced sampling MD simulations
|-
| MSc Saba Ghasemlou || TCC || Tuesday, July-13-2021 || 11:00 || Zoom || Simulation of the phase transition in DL-methionine
|-
| Erwan Privat || TCC || Tuesday, July-06-2021 || 11:00 || Zoom || Quantum dynamics of the oxygen isotopic exchange: lifetimes of metastable states of the ozone intermediate complex
|-
| Fabian Berger || HU Berlin || Tuesday, June-29-2021 || 11:00 || Zoom || MD Simulations with Chemical Accuracy - Adsorption in Zeolites
|-
| Daria Galimberti || TCC || Tuesday, June-22-2021 || 11:00 || Zoom || Vibrational specrtra from MD simulations: strengths and weaknesses
|-
| Lieke Geessinck || TCC || Tuesday, June-15-2021 || 11:00 || Zoom || Potential energy surfaces of the tagged Renner Teller ion C2H+
|-
| Mattew D. Frye || Durham University || Tuesday, June-08-2021 || 11:00 || Zoom || tba
|-
| Prof. Herma Cuppen || TCC || Tuesday, June-01-2021 || 11:00 || Zoom || tba
|-
| MSc Kim Steenbakkers || FELIX+TCC || Tuesday, May-25-2021 || 11:00 || Zoom || Elucidation of Renner-Teller and spin-orbit splitting patterns for Ne-C2H+ weakly bound complex
|-
|}

== History, 2011-2016 ==
[http://www.theochem.ru.nl/meeting.html Meetings 2011-2016]

Groupmeeting

2025-06-19T11:23:44Z

Gerritg: /* Schedule */ Alexander Blech

== Schedule ==

12.30 -- 13.15 on Mondays

* HG01.029, 16 Jun, Ama Agyemang
* HG01.029, 23 Jun, '' Buffer ''
* HG01.029, 30 Jun, '''9:30 -- 10:30''' Stijn van de Ven, Stefan Wes, Ulash Kayabash

* HG00.065, 07 Jul, '''13:00 -- 13:45''' Alexander Blech, Berlin

(HG00.065 booked after 23 June until half July)

== Group meeting schedule Theoretical and Computational Chemistry ==

{| class="wikitable"
! Name !! from !! date !! time !! location || title
|-
| Jelena Boskovic || TCC || Monday, May-26-2025 || 12:30 || HG01.029 || Uncovering Non-LTE Processes in Star- and Planet-Forming Regions: Calculating CO₂-He Rovibrational Rates
|-
| Etienne Walraven || TCC || Monday, May-12-2025 || 12:30 || HG01.029 || Dipole-dipole: the spin-off -- Hyperfine van der Waals repulsion between open-shell polar molecules
|-
| Saba Ghasemlou || TCC || Tuesday, Apr-29-2025 || 11:00 || HG01.029 ||
|-
| Kevin Perez || TCC || Monday, Apr-28-2025 || 12:30 || HG01.029 ||
|-
| Carlo Saporiti || Milan || Tuesday, Apr-22-2025 || 12:30 || HG01.029 ||
|-
| Kang Feng || Southern University of Science and Technology, China || Thursday, April-17-2025 || 14:00 || Online || Constructing Initial Wave Packets for Low Collision Energies in a Time-Dependent Method for Elastic and Inelastic Scattering
|-
| Ad van der Avoird || TCC || Monday, Mar-31-2025 || 12:30 || HG01.029 || Quantum tunneling in Van der Waals and hydrogen bonded dimers
|-
| Tom Speelman || TCC || Monday, Mar-24-2025 || 12:30 || HG01.029 ||
|-
| Hanwei Yang || Peking University || Monday, Mar-17-2025 || 10:00 || Zoom ||
|-
| Roel van de Ven || TCC || Monday, Mar-10-2025 || 12:30 || HG01.029 || Finding a needle in a needlestack: Leveraging vibrational spectra and machine learning to guide conformational search
|-
| Dipanshu Kumar || TCC || Monday, Feb-24-2025 || 12:30 || HG01.029 || Computational route for early detection of hemoglobin disorders
|-
| Jan Meisner || HHU Dusseldorf || Tuesday, Feb-18-2025 || 14:30 || Mercator ||
|-
| Joseph Salaris || TCC || Monday, Feb-10-2025 || 12:30 || HG01.029 || Astrochemical Kinetic Monte Carlo Modeling of Ammonium Salts
|-
| Nikhila Chandran || TCC || Monday, Feb-03-2025 || 12:30 || HG01.029 ||
|-
| Herma Cuppen || TCC || Monday, Jan-27-2025 || 12:30 || HG01.029 ||
|-
| Tom Speelman || TCC || Monday, Dec-09-2024 || 12:30 || HG00.308 ||
|-
| Dipanshu Kumar || TCC || Tuesday, Nov-26-2024 || 12:30 || HG00.308 || Practice for CHAINS -- Adsorption of ethanol in H-ZSM-5
|-
| Thomas thevenet || Sorbonne || Tuesday, Nov-26-2024 || 12:30 || HG00.308 || Super Acid Chemistry in Icy Giants' Interiors
|-
| Hubert Jozwiak || Torun || Monday, Nov-18-2024 || 12:45 || HG00.308 || Collisions of simple molecules for fundamental studies
|-
| Carlo Saporiti || Milan || Monday, Nov-11-2024 || 12:45 || HG00.308 ||
|-
| Hannes Jónsson || Iceland || Tuesday, Nov-05-2024 || 13:30 || Mercator 3 ||
|-
| Etienne Walraven || TCC || Monday, Sep-30-2024 || 12:45 || HG00.308 || Colliding Ammonia: a dipole-dipole story, Or is it...?
|-
| Gilles de Wijs || TCC || Monday, Sep-23-2024 || 12:45 || HG00.308 ||
|-
| Nikhila Chandran || TCC || Monday, Sep-16-2024 || 12:45 || HG00.308 || Collision induced absorption spectra for interacting pairs of heteroatoms
|-
| Roel van de Ven || TCC || Thursday, Sep-05-2024 || 11:00 || Transitorium 1.018 || Finding a needle in a needlestack: Leveraging vibrational spectra and machine learning to guide conformational search
|-
| Tobias Dijkhuis || TCC || Thursday, July-04-2024 || 11:00 || HG || Accurate and Efficient Crystal Structure Prediction using Bayesian Optimization
|-
| Gilles de Wijs || TCC || Thursday, June-27-2024 || 11:00 || HG01.029 ||
|-
| Dipanshu Kumar || TCC || Thursday, June-20-2024 || 11:00 || HG01.029 || The fate of the hesitating proton: Ethanol Adsorption in H-MFI
|-
| Ad van der Avoird || TCC || Thursday, June-13-2024 || 11:00 || HG01.029 || Para-ortho H2 conversion by collisions with O2 and NO
|-
| Joseph Salaris || TCC || Thursday, June-06-2024 || 11:00 || HG00.065 || Project update: development of grid KMC model
|-
| Jesse Voorhorst || Deventer || Thursday, May-23-2024 || 11:00 || HG00.065 ||
|-
| Tom Speelman || TCC || Thursday, May-16-2024 || 11:00 || HG00.065 || Spin-Orbit Coupled Calculation of NMR Shieldings
|-
| Marlene Bosquez || Budapest || Thursday, April-25-2024 || 11:00 || HG00.065 || Raman spectroscopy of thymine and uracil
|-
| Tijs Karman || RU || Thursday, April-18-2024 || 11:00 || HG00.304 || BEC of dipolar molecules
|-
| Jasper v/d Kraats || TU/e || Thursday, April-11-2024 || 11:00 || HG00.304 || Non-equilibrium correlation dynamics in the unitary Bose gas
|-
| Etienne Walraven || TCC || Tuesday, April-02-2024 || 11:00 || HG00.023 || Ultracold molecules: how not to lose them -- A step towards larger molecular quantum computers
|-
| Herma Cuppen || TCC || Tuesday, March-26-2024 || 11:00 || HG01.029 ||
|-
| Yuly Chamorro Mena || Groningen || Tuesday, March-19-2024 || 11:00 || HG01.029 ||
|-
| Roel van de Ven || TCC || Tuesday, March-05-2024 || 11:00 || HG01.029 || Building blocks for accelerating conformational search using vibrational spectra and machine learning
|-
| Etienne Walraven || TCC || Tuesday, February-20-2024 || 11:00 || HG01.029 || Rotational Repulsion: Rotational state dependence of interactions between polar molecules
|-
| Hashem Jabor || TCC || Tuesday, February-13-2024 || 11:00 || HG00.308 ||
|-
| Sasha Kiuberis || TCC || Tuesday, February-06-2024 || 11:00 || HG00.308 ||
|-
| Joseph Salaris || TCC || Tuesday, December-12-2023 || 11:00 || Mercator 3, 03.057 || ERS Ice Age modeling project
|-
| Zeno van den Heuvel || TCC || Tuesday, December-05-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Kevin Pérez || TCC || Tuesday, November-21-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Nikhila Chandran || TCC || Tuesday, November-14-2023 || 11:00 || Mercator 3, 03.057 || Comprehensive calculation of collision induced absorption spectra for HITRAN database
|-
| Tobias Dijkhuis || TCC || Tuesday, November-07-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Dian Schrauwen || TCC || Tuesday, October-31-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Dipanshu Kumar || TCC || Tuesday, October-24-2023 || 11:00 || Mercator 3, 03.057 || Revealing the unique role of water in the formation of benzothiazoles
|-
| Marijn Man || TCC || Tuesday, October-03-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Tom Speelman || TCC || Tuesday, July-04-2023 || 11:00 || HG00.506 || Double-edged approach to Ab Initio Solid-state NMR Shieldings
|-
| Dian Schrauwen || TCC || Tuesday, June-20-2023 || 11:00 || HG00.506 || On-resonance infrared irradiation of interstellar ice analogues
|-
| Gerrit C. Groenenboom || TCC || Tuesday, June-13-2023 || 11:00 || HG00.506 || Diabatic states for CCH+
|-
| Kevin Perez Alvarez || Groningen || MONDAY, June-12-2023 || 13:30 || HG02.032 || Radiative Association of Diatomic Molecules: in the Interstellar Medium
|-
| Roel van de Ven || TCC || Tuesday, June-06-2023 || 11:00 || HG00.506 || Building blocks for accelerating conformational search using vibrational spectra
|-
| Joseph Salaris || TCC || Tuesday, May-30-2023 || 11:00 || HG00.310 || Kinetic Monte Carlo (KMC) simulation of interstellar ice layers
|-
| Brian Ferrari || Leiden || Tuesday, May-23-2023 || 11:00 || HG00.303 || Floating in Space: How to Treat the Weak Interaction between CO Molecules in Interstellar Ices
|-
| Bernd Ensing || UvA || Wednesday, May-17-2023 || 10:15 || HG00.514 || Chemical data science entering the fifth paradigm of scientific discoveryspectroscopy in thermotropic Liquid Crystals
|-
| Balakrishnan Naduvalath || University of Nevada || Monday, May-15-2023 || 11:00 || HG00.303 || Chemistry in the Extreme Quantum Regime
|-
| Laura Cattaneo || Max-Planck-Institut,Heidelberg || Thursday, May-11-2023 || 16:30 || HG00.310 || THz spectroscopy in thermotropic Liquid Crystals
|-
| Daniel Stuefer || TCC || Tuesday, May-9-2023 || 11:00 || HG00.506 ||
|-
| Etienne Walraven || TCC || Tuesday, April-11-2023 || 11:00 || HG00.506 || How to become the chosen one: Deterministic tweezer loading of ultracold molecules
|-
| Dipanshu Kumar || TCC || Tuesday, March-21-2023 || 11:00 || HG02.028 || Hybrid QM:QM methods for adsorption of ethanol in H-MFI
|-
| Jacqueline Zeitler || TCC || Tuesday, March-14-2023 || 11:00 || HG02.028 || tba
|-
| Kim Steenbakkers || TCC || Tuesday, March-7-2023 || 11:00 || HG02.028 || The rare-gas effect on Renner-Teller molecules
|-
| Tijs Karman || TCC || Tuesday, February-28-2023 || 11:00 || HG02.028 || Thermalization
|-
| Ad van der Avoird || TCC || Tuesday, February-14-2023 || 11:00 || HG02.028 || Rovibrational transition rates in molecular collisions for astrophysical modeling
|-
| Gilles de Wijs || TCC || Tuesday, February-07-2023 || 11:00 || HG02.028 || Progress report on GIPAW NMR shielding with spin-orbit
|-
| Aleksandra Kiuberis || Groningen || Thursday, December-08-2022 || 11:00 || Zoom || Theoretical study of exotic molecules
|-
| Dipanshu Kumar || TCC || Thursday, November-24-2022 || 11:00 || HG00.506 || Understanding the mechanism of water catalyzed reactions of 2-Methylbenzothiazole using metadynamics
|-
| Amjad Sharafeddien || TCC || Thursday, November-17-2022 || 11:00 || HG00.506 || Field control of molecular collisions
|-
| Ahmad Adam || Wuppertal || Thursday, November-10-2022 || 11:00 || zoom || The Internal Motion of a Free Radical: A Variational Approach
|-
| Nicolo' Villa || Polimi Milano || Thursday, November-03-2022 || 11:00 || HG00.506 || Modelling the adsorption of organic friction modifiers on steel surfaces
|-
| Roel van de Ven || TCC || Thursday, October-27-2022 || 11:00 || HG00.506 || Accelerating the conformational search by combining neural networks and vibrational spectroscopy
|-
| Kim Steenbakkers || FELIX+TCC || Thursday, October-20-2022 || 11:00 || HG00.506 || Probing covalent binding of noble gases: Proof of principle study with ArOH+
|-
| Carlos Rocha || Leiden || Thursday, October-06-2022 || 11:00 || HG00.506 and Zoom || Potential energy surfaces of astrochemically relevant molecules: a short story in several acts
|-
| Tom Speelman || TCC || Thursday, September-29-2022 || 11:00 || HG00.506 || Molecular Dynamics of CO2, H2O and H2 in Mg-MOF74
|-
| Marijn Man|| TCC || Thursday, September-1-2022 || 11:00 || HG03.085 and Zoom || Practice for CHAINS -- short talk
|-
| Jop Wolffs || TCC || Tuesday, July-12-2022 || 15:00 || HG03.054 and Zoom || A DFT study of the magneto-elastic and magnetocaloric properties of new candidate materials for room temperature refrigeration
|-
| Gilles A. de Wijs || TCC || Tuesday, July-05-2022 || 11:00 || HG02.053 and Zoom || Developments concerning NMR parameters: testing and application
|-
| Lele Fang || TCC || Tuesday, June-28-2022 || 11:00 || HG02.053 and Zoom || Investigation of anion mobility in YOH with computational first-principles methods
|-
| Daria Galimberti || TCC || Tuesday, June-21-2022 || 11:00 || HG03.085 and Zoom || Vibrational Circular Dichroism from DFT-MD simulations
|-
| Bas van Beek || VU || Tuesday, June-14-2022 || 11:00 || Zoom || CAT: A Compound Attachment Tool for the construction of composite organic-inorganic chemical species
|-
| Dipanshu Kumar || TCC || Tuesday, June-07-2022 || 11:00 || HG03.085 and Zoom || Hybrid QM:QM methods for adsorption of ethanol in H-MFI
|-
| Prof. Gerrit Groenenboom || TCC || Tuesday, May-31-2022 || 11:00 || HG03.085 and Zoom || Computing intensities in Renner-Teller spectra
|-
| Pascal Vermeeren || VU || Tuesday, May-24-2022 || 11:00 || Zoom || Iminium Catalysis and the Story of Asynchronicity
|-
| Tijs Karman || TCC || Tuesday, May-10-2022 || 11:00 || HG03.085 and zoom || Improv
|-
| Bauke Smits || Leiden || Tuesday, April-26-2022 || 11:00 || Zoom || Accurate Description of the Quantum Dynamical Surface Temperature Effects on the Dissociative Chemisorption of H2 from Cu(111)
|-
| Malek Ben Khalifa || KU Leuven || Tuesday, April-05-2022 || 11:00 || Zoom || Inelastic scattering of interstellar Methyl isocyanide (CH3NC) by Helium : Cross-sections and rate coefficients for A− and E−CH3NC-He
|-
| Gijs Schaftenaar || TCC || Tuesday, March-29-2022 || 11:00 || Zoom || tba
|-
| Erwan Privat || TCC || Tuesday, March-22-2022 || 11:00 || Zoom || tba
|-
| Marijn Man || TCC || Tuesday, March-8-2022 || 11:00 || Zoom || tba
|-
| Prof. Herma Cuppen || TCC || Tuesday, February-22-2022 || 11:00 || Zoom || tba
|-
| Alberto Pérez de Alba Ortíz || Utrecht || Tuesday, February-15-2022 || 11:00 || Zoom || Traversing the free-energy pathways of intricate biomolecular processes
|-
| Etienne Walraven || TCC || Tuesday, February-8-2022 || 11:00 || Zoom || Nuclear tunneling events in low-temperature glasses
|-
| Ad van der Avoird || TCC || Tuesday, February-1-2022 || 11:00 || Zoom || The ammonia dimer story
|-
| Bernadette Mohr || UvA || Tuesday, December-14-2021 || 11:00 || Zoom || Rational discovery of cardiolipin-selective small molecules by coarse-grained high-throughput simulations
|-
| Saba Ghasemlou || TCC || Tuesday, November-23-2021 || 11:00 || Zoom || tba
|-
| Maximilian Menger || Groningen || Tuesday, November-16-2021 || 11:00 || Zoom || Non-adiabatic Molecular Dynamics: A data-driven approach
|-
| Prof. Herma Cuppen || TCC || Tuesday, November-02-2021 || 11:00 || Zoom || Energy dissipation and restructuring in interstellar ice
|-
| Jesús Pérez Ríos || Fritz Haber || Tuesday, October-26-2021 || 11:00 || Zoom || Few-body processes in atom-ion hybrid systems
|-
| Dipanshu Kumar || TCC || Tuesday, October-19-2021 || 11:00 || Zoom || Energy transfer in formaldehyde-graphene collision
|-
| Alice Cuzzocrea || Twente || Tuesday, October-05-2021 || 11:00 || Zoom || Modeling photo-excitations with quantum Monte Carlo
|-
| Prof. Gerrit Groenenboom || TCC || Tuesday, September-28-2021 || 11:00 || Zoom || Anharmonic vibrations
|-
| Caroline Stadler || TCC || Tuesday, July-27-2021 || 11:00 || Zoom || The gas-grain modelling of the chemical evolution of molecular clouds as a function of metallicity
|-
| Flavio Siro Brigiano || VU Brussel || Tuesday, July-22-2021 || 11:00 || Zoom || Reactivity at aqueous interfaces by enhanced sampling MD simulations
|-
| MSc Saba Ghasemlou || TCC || Tuesday, July-13-2021 || 11:00 || Zoom || Simulation of the phase transition in DL-methionine
|-
| Erwan Privat || TCC || Tuesday, July-06-2021 || 11:00 || Zoom || Quantum dynamics of the oxygen isotopic exchange: lifetimes of metastable states of the ozone intermediate complex
|-
| Fabian Berger || HU Berlin || Tuesday, June-29-2021 || 11:00 || Zoom || MD Simulations with Chemical Accuracy - Adsorption in Zeolites
|-
| Daria Galimberti || TCC || Tuesday, June-22-2021 || 11:00 || Zoom || Vibrational specrtra from MD simulations: strengths and weaknesses
|-
| Lieke Geessinck || TCC || Tuesday, June-15-2021 || 11:00 || Zoom || Potential energy surfaces of the tagged Renner Teller ion C2H+
|-
| Mattew D. Frye || Durham University || Tuesday, June-08-2021 || 11:00 || Zoom || tba
|-
| Prof. Herma Cuppen || TCC || Tuesday, June-01-2021 || 11:00 || Zoom || tba
|-
| MSc Kim Steenbakkers || FELIX+TCC || Tuesday, May-25-2021 || 11:00 || Zoom || Elucidation of Renner-Teller and spin-orbit splitting patterns for Ne-C2H+ weakly bound complex
|-
|}

== History, 2011-2016 ==
[http://www.theochem.ru.nl/meeting.html Meetings 2011-2016]

Groupmeeting

2025-05-19T15:20:55Z

Gerritg: /* Group meeting schedule Theoretical and Computational Chemistry */ talk Jelena

== Schedule ==

12.30 -- 13.15 on Mondays

* HG01.029, 17 Apr, (Thursday) 2pm, Kang Feng, Southern University of Science and Technology, China
* HG01.029, 22 Apr, (Tuesday) Carlo
* HG01.029, 28 Apr, Kevin Perez
* HG01.029, 29 Apr, (Tuesday) 11am, Saba
* HG01.029, 05 May, '' No meeting: Liberation day ''
* HG01.029, 12 May, Etienne Walraven
* HG01.029, 19 May, '' No meeting ''
* HG01.029, 26 May, Jelena Boskovic Pantovic
* HG01.029, 02 Jun, Nathan Jansen
* HG01.029, 09 Jun, '' No meeting: Whit Monday ''
* HG01.029, 16 Jun, Ama Agyemang
* HG01.029, 23 Jun, '' Buffer ''

(HG00.065 booked after 23 June until half July)

== Group meeting schedule Theoretical and Computational Chemistry ==

{| class="wikitable"
! Name !! from !! date !! time !! location || title
|-
| Jelena Boskovic || TCC || Monday, May-26-2025 || 12:30 || HG01.029 || Uncovering Non-LTE Processes in Star- and Planet-Forming Regions: Calculating CO₂-He Rovibrational Rates
|-
| Etienne Walraven || TCC || Monday, May-12-2025 || 12:30 || HG01.029 || Dipole-dipole: the spin-off -- Hyperfine van der Waals repulsion between open-shell polar molecules
|-
| Saba Ghasemlou || TCC || Tuesday, Apr-29-2025 || 11:00 || HG01.029 ||
|-
| Kevin Perez || TCC || Monday, Apr-28-2025 || 12:30 || HG01.029 ||
|-
| Carlo Saporiti || Milan || Tuesday, Apr-22-2025 || 12:30 || HG01.029 ||
|-
| Kang Feng || Southern University of Science and Technology, China || Thursday, April-17-2025 || 14:00 || Online || Constructing Initial Wave Packets for Low Collision Energies in a Time-Dependent Method for Elastic and Inelastic Scattering
|-
| Ad van der Avoird || TCC || Monday, Mar-31-2025 || 12:30 || HG01.029 || Quantum tunneling in Van der Waals and hydrogen bonded dimers
|-
| Tom Speelman || TCC || Monday, Mar-24-2025 || 12:30 || HG01.029 ||
|-
| Hanwei Yang || Peking University || Monday, Mar-17-2025 || 10:00 || Zoom ||
|-
| Roel van de Ven || TCC || Monday, Mar-10-2025 || 12:30 || HG01.029 || Finding a needle in a needlestack: Leveraging vibrational spectra and machine learning to guide conformational search
|-
| Dipanshu Kumar || TCC || Monday, Feb-24-2025 || 12:30 || HG01.029 || Computational route for early detection of hemoglobin disorders
|-
| Jan Meisner || HHU Dusseldorf || Tuesday, Feb-18-2025 || 14:30 || Mercator ||
|-
| Joseph Salaris || TCC || Monday, Feb-10-2025 || 12:30 || HG01.029 || Astrochemical Kinetic Monte Carlo Modeling of Ammonium Salts
|-
| Nikhila Chandran || TCC || Monday, Feb-03-2025 || 12:30 || HG01.029 ||
|-
| Herma Cuppen || TCC || Monday, Jan-27-2025 || 12:30 || HG01.029 ||
|-
| Tom Speelman || TCC || Monday, Dec-09-2024 || 12:30 || HG00.308 ||
|-
| Dipanshu Kumar || TCC || Tuesday, Nov-26-2024 || 12:30 || HG00.308 || Practice for CHAINS -- Adsorption of ethanol in H-ZSM-5
|-
| Thomas thevenet || Sorbonne || Tuesday, Nov-26-2024 || 12:30 || HG00.308 || Super Acid Chemistry in Icy Giants' Interiors
|-
| Hubert Jozwiak || Torun || Monday, Nov-18-2024 || 12:45 || HG00.308 || Collisions of simple molecules for fundamental studies
|-
| Carlo Saporiti || Milan || Monday, Nov-11-2024 || 12:45 || HG00.308 ||
|-
| Hannes Jónsson || Iceland || Tuesday, Nov-05-2024 || 13:30 || Mercator 3 ||
|-
| Etienne Walraven || TCC || Monday, Sep-30-2024 || 12:45 || HG00.308 || Colliding Ammonia: a dipole-dipole story, Or is it...?
|-
| Gilles de Wijs || TCC || Monday, Sep-23-2024 || 12:45 || HG00.308 ||
|-
| Nikhila Chandran || TCC || Monday, Sep-16-2024 || 12:45 || HG00.308 || Collision induced absorption spectra for interacting pairs of heteroatoms
|-
| Roel van de Ven || TCC || Thursday, Sep-05-2024 || 11:00 || Transitorium 1.018 || Finding a needle in a needlestack: Leveraging vibrational spectra and machine learning to guide conformational search
|-
| Tobias Dijkhuis || TCC || Thursday, July-04-2024 || 11:00 || HG || Accurate and Efficient Crystal Structure Prediction using Bayesian Optimization
|-
| Gilles de Wijs || TCC || Thursday, June-27-2024 || 11:00 || HG01.029 ||
|-
| Dipanshu Kumar || TCC || Thursday, June-20-2024 || 11:00 || HG01.029 || The fate of the hesitating proton: Ethanol Adsorption in H-MFI
|-
| Ad van der Avoird || TCC || Thursday, June-13-2024 || 11:00 || HG01.029 || Para-ortho H2 conversion by collisions with O2 and NO
|-
| Joseph Salaris || TCC || Thursday, June-06-2024 || 11:00 || HG00.065 || Project update: development of grid KMC model
|-
| Jesse Voorhorst || Deventer || Thursday, May-23-2024 || 11:00 || HG00.065 ||
|-
| Tom Speelman || TCC || Thursday, May-16-2024 || 11:00 || HG00.065 || Spin-Orbit Coupled Calculation of NMR Shieldings
|-
| Marlene Bosquez || Budapest || Thursday, April-25-2024 || 11:00 || HG00.065 || Raman spectroscopy of thymine and uracil
|-
| Tijs Karman || RU || Thursday, April-18-2024 || 11:00 || HG00.304 || BEC of dipolar molecules
|-
| Jasper v/d Kraats || TU/e || Thursday, April-11-2024 || 11:00 || HG00.304 || Non-equilibrium correlation dynamics in the unitary Bose gas
|-
| Etienne Walraven || TCC || Tuesday, April-02-2024 || 11:00 || HG00.023 || Ultracold molecules: how not to lose them -- A step towards larger molecular quantum computers
|-
| Herma Cuppen || TCC || Tuesday, March-26-2024 || 11:00 || HG01.029 ||
|-
| Yuly Chamorro Mena || Groningen || Tuesday, March-19-2024 || 11:00 || HG01.029 ||
|-
| Roel van de Ven || TCC || Tuesday, March-05-2024 || 11:00 || HG01.029 || Building blocks for accelerating conformational search using vibrational spectra and machine learning
|-
| Etienne Walraven || TCC || Tuesday, February-20-2024 || 11:00 || HG01.029 || Rotational Repulsion: Rotational state dependence of interactions between polar molecules
|-
| Hashem Jabor || TCC || Tuesday, February-13-2024 || 11:00 || HG00.308 ||
|-
| Sasha Kiuberis || TCC || Tuesday, February-06-2024 || 11:00 || HG00.308 ||
|-
| Joseph Salaris || TCC || Tuesday, December-12-2023 || 11:00 || Mercator 3, 03.057 || ERS Ice Age modeling project
|-
| Zeno van den Heuvel || TCC || Tuesday, December-05-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Kevin Pérez || TCC || Tuesday, November-21-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Nikhila Chandran || TCC || Tuesday, November-14-2023 || 11:00 || Mercator 3, 03.057 || Comprehensive calculation of collision induced absorption spectra for HITRAN database
|-
| Tobias Dijkhuis || TCC || Tuesday, November-07-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Dian Schrauwen || TCC || Tuesday, October-31-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Dipanshu Kumar || TCC || Tuesday, October-24-2023 || 11:00 || Mercator 3, 03.057 || Revealing the unique role of water in the formation of benzothiazoles
|-
| Marijn Man || TCC || Tuesday, October-03-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Tom Speelman || TCC || Tuesday, July-04-2023 || 11:00 || HG00.506 || Double-edged approach to Ab Initio Solid-state NMR Shieldings
|-
| Dian Schrauwen || TCC || Tuesday, June-20-2023 || 11:00 || HG00.506 || On-resonance infrared irradiation of interstellar ice analogues
|-
| Gerrit C. Groenenboom || TCC || Tuesday, June-13-2023 || 11:00 || HG00.506 || Diabatic states for CCH+
|-
| Kevin Perez Alvarez || Groningen || MONDAY, June-12-2023 || 13:30 || HG02.032 || Radiative Association of Diatomic Molecules: in the Interstellar Medium
|-
| Roel van de Ven || TCC || Tuesday, June-06-2023 || 11:00 || HG00.506 || Building blocks for accelerating conformational search using vibrational spectra
|-
| Joseph Salaris || TCC || Tuesday, May-30-2023 || 11:00 || HG00.310 || Kinetic Monte Carlo (KMC) simulation of interstellar ice layers
|-
| Brian Ferrari || Leiden || Tuesday, May-23-2023 || 11:00 || HG00.303 || Floating in Space: How to Treat the Weak Interaction between CO Molecules in Interstellar Ices
|-
| Bernd Ensing || UvA || Wednesday, May-17-2023 || 10:15 || HG00.514 || Chemical data science entering the fifth paradigm of scientific discoveryspectroscopy in thermotropic Liquid Crystals
|-
| Balakrishnan Naduvalath || University of Nevada || Monday, May-15-2023 || 11:00 || HG00.303 || Chemistry in the Extreme Quantum Regime
|-
| Laura Cattaneo || Max-Planck-Institut,Heidelberg || Thursday, May-11-2023 || 16:30 || HG00.310 || THz spectroscopy in thermotropic Liquid Crystals
|-
| Daniel Stuefer || TCC || Tuesday, May-9-2023 || 11:00 || HG00.506 ||
|-
| Etienne Walraven || TCC || Tuesday, April-11-2023 || 11:00 || HG00.506 || How to become the chosen one: Deterministic tweezer loading of ultracold molecules
|-
| Dipanshu Kumar || TCC || Tuesday, March-21-2023 || 11:00 || HG02.028 || Hybrid QM:QM methods for adsorption of ethanol in H-MFI
|-
| Jacqueline Zeitler || TCC || Tuesday, March-14-2023 || 11:00 || HG02.028 || tba
|-
| Kim Steenbakkers || TCC || Tuesday, March-7-2023 || 11:00 || HG02.028 || The rare-gas effect on Renner-Teller molecules
|-
| Tijs Karman || TCC || Tuesday, February-28-2023 || 11:00 || HG02.028 || Thermalization
|-
| Ad van der Avoird || TCC || Tuesday, February-14-2023 || 11:00 || HG02.028 || Rovibrational transition rates in molecular collisions for astrophysical modeling
|-
| Gilles de Wijs || TCC || Tuesday, February-07-2023 || 11:00 || HG02.028 || Progress report on GIPAW NMR shielding with spin-orbit
|-
| Aleksandra Kiuberis || Groningen || Thursday, December-08-2022 || 11:00 || Zoom || Theoretical study of exotic molecules
|-
| Dipanshu Kumar || TCC || Thursday, November-24-2022 || 11:00 || HG00.506 || Understanding the mechanism of water catalyzed reactions of 2-Methylbenzothiazole using metadynamics
|-
| Amjad Sharafeddien || TCC || Thursday, November-17-2022 || 11:00 || HG00.506 || Field control of molecular collisions
|-
| Ahmad Adam || Wuppertal || Thursday, November-10-2022 || 11:00 || zoom || The Internal Motion of a Free Radical: A Variational Approach
|-
| Nicolo' Villa || Polimi Milano || Thursday, November-03-2022 || 11:00 || HG00.506 || Modelling the adsorption of organic friction modifiers on steel surfaces
|-
| Roel van de Ven || TCC || Thursday, October-27-2022 || 11:00 || HG00.506 || Accelerating the conformational search by combining neural networks and vibrational spectroscopy
|-
| Kim Steenbakkers || FELIX+TCC || Thursday, October-20-2022 || 11:00 || HG00.506 || Probing covalent binding of noble gases: Proof of principle study with ArOH+
|-
| Carlos Rocha || Leiden || Thursday, October-06-2022 || 11:00 || HG00.506 and Zoom || Potential energy surfaces of astrochemically relevant molecules: a short story in several acts
|-
| Tom Speelman || TCC || Thursday, September-29-2022 || 11:00 || HG00.506 || Molecular Dynamics of CO2, H2O and H2 in Mg-MOF74
|-
| Marijn Man|| TCC || Thursday, September-1-2022 || 11:00 || HG03.085 and Zoom || Practice for CHAINS -- short talk
|-
| Jop Wolffs || TCC || Tuesday, July-12-2022 || 15:00 || HG03.054 and Zoom || A DFT study of the magneto-elastic and magnetocaloric properties of new candidate materials for room temperature refrigeration
|-
| Gilles A. de Wijs || TCC || Tuesday, July-05-2022 || 11:00 || HG02.053 and Zoom || Developments concerning NMR parameters: testing and application
|-
| Lele Fang || TCC || Tuesday, June-28-2022 || 11:00 || HG02.053 and Zoom || Investigation of anion mobility in YOH with computational first-principles methods
|-
| Daria Galimberti || TCC || Tuesday, June-21-2022 || 11:00 || HG03.085 and Zoom || Vibrational Circular Dichroism from DFT-MD simulations
|-
| Bas van Beek || VU || Tuesday, June-14-2022 || 11:00 || Zoom || CAT: A Compound Attachment Tool for the construction of composite organic-inorganic chemical species
|-
| Dipanshu Kumar || TCC || Tuesday, June-07-2022 || 11:00 || HG03.085 and Zoom || Hybrid QM:QM methods for adsorption of ethanol in H-MFI
|-
| Prof. Gerrit Groenenboom || TCC || Tuesday, May-31-2022 || 11:00 || HG03.085 and Zoom || Computing intensities in Renner-Teller spectra
|-
| Pascal Vermeeren || VU || Tuesday, May-24-2022 || 11:00 || Zoom || Iminium Catalysis and the Story of Asynchronicity
|-
| Tijs Karman || TCC || Tuesday, May-10-2022 || 11:00 || HG03.085 and zoom || Improv
|-
| Bauke Smits || Leiden || Tuesday, April-26-2022 || 11:00 || Zoom || Accurate Description of the Quantum Dynamical Surface Temperature Effects on the Dissociative Chemisorption of H2 from Cu(111)
|-
| Malek Ben Khalifa || KU Leuven || Tuesday, April-05-2022 || 11:00 || Zoom || Inelastic scattering of interstellar Methyl isocyanide (CH3NC) by Helium : Cross-sections and rate coefficients for A− and E−CH3NC-He
|-
| Gijs Schaftenaar || TCC || Tuesday, March-29-2022 || 11:00 || Zoom || tba
|-
| Erwan Privat || TCC || Tuesday, March-22-2022 || 11:00 || Zoom || tba
|-
| Marijn Man || TCC || Tuesday, March-8-2022 || 11:00 || Zoom || tba
|-
| Prof. Herma Cuppen || TCC || Tuesday, February-22-2022 || 11:00 || Zoom || tba
|-
| Alberto Pérez de Alba Ortíz || Utrecht || Tuesday, February-15-2022 || 11:00 || Zoom || Traversing the free-energy pathways of intricate biomolecular processes
|-
| Etienne Walraven || TCC || Tuesday, February-8-2022 || 11:00 || Zoom || Nuclear tunneling events in low-temperature glasses
|-
| Ad van der Avoird || TCC || Tuesday, February-1-2022 || 11:00 || Zoom || The ammonia dimer story
|-
| Bernadette Mohr || UvA || Tuesday, December-14-2021 || 11:00 || Zoom || Rational discovery of cardiolipin-selective small molecules by coarse-grained high-throughput simulations
|-
| Saba Ghasemlou || TCC || Tuesday, November-23-2021 || 11:00 || Zoom || tba
|-
| Maximilian Menger || Groningen || Tuesday, November-16-2021 || 11:00 || Zoom || Non-adiabatic Molecular Dynamics: A data-driven approach
|-
| Prof. Herma Cuppen || TCC || Tuesday, November-02-2021 || 11:00 || Zoom || Energy dissipation and restructuring in interstellar ice
|-
| Jesús Pérez Ríos || Fritz Haber || Tuesday, October-26-2021 || 11:00 || Zoom || Few-body processes in atom-ion hybrid systems
|-
| Dipanshu Kumar || TCC || Tuesday, October-19-2021 || 11:00 || Zoom || Energy transfer in formaldehyde-graphene collision
|-
| Alice Cuzzocrea || Twente || Tuesday, October-05-2021 || 11:00 || Zoom || Modeling photo-excitations with quantum Monte Carlo
|-
| Prof. Gerrit Groenenboom || TCC || Tuesday, September-28-2021 || 11:00 || Zoom || Anharmonic vibrations
|-
| Caroline Stadler || TCC || Tuesday, July-27-2021 || 11:00 || Zoom || The gas-grain modelling of the chemical evolution of molecular clouds as a function of metallicity
|-
| Flavio Siro Brigiano || VU Brussel || Tuesday, July-22-2021 || 11:00 || Zoom || Reactivity at aqueous interfaces by enhanced sampling MD simulations
|-
| MSc Saba Ghasemlou || TCC || Tuesday, July-13-2021 || 11:00 || Zoom || Simulation of the phase transition in DL-methionine
|-
| Erwan Privat || TCC || Tuesday, July-06-2021 || 11:00 || Zoom || Quantum dynamics of the oxygen isotopic exchange: lifetimes of metastable states of the ozone intermediate complex
|-
| Fabian Berger || HU Berlin || Tuesday, June-29-2021 || 11:00 || Zoom || MD Simulations with Chemical Accuracy - Adsorption in Zeolites
|-
| Daria Galimberti || TCC || Tuesday, June-22-2021 || 11:00 || Zoom || Vibrational specrtra from MD simulations: strengths and weaknesses
|-
| Lieke Geessinck || TCC || Tuesday, June-15-2021 || 11:00 || Zoom || Potential energy surfaces of the tagged Renner Teller ion C2H+
|-
| Mattew D. Frye || Durham University || Tuesday, June-08-2021 || 11:00 || Zoom || tba
|-
| Prof. Herma Cuppen || TCC || Tuesday, June-01-2021 || 11:00 || Zoom || tba
|-
| MSc Kim Steenbakkers || FELIX+TCC || Tuesday, May-25-2021 || 11:00 || Zoom || Elucidation of Renner-Teller and spin-orbit splitting patterns for Ne-C2H+ weakly bound complex
|-
|}

== History, 2011-2016 ==
[http://www.theochem.ru.nl/meeting.html Meetings 2011-2016]

Groupmeeting

2025-05-14T18:23:07Z

Gerritg: /* Schedule */

== Schedule ==

12.30 -- 13.15 on Mondays

* HG01.029, 17 Apr, (Thursday) 2pm, Kang Feng, Southern University of Science and Technology, China
* HG01.029, 22 Apr, (Tuesday) Carlo
* HG01.029, 28 Apr, Kevin Perez
* HG01.029, 29 Apr, (Tuesday) 11am, Saba
* HG01.029, 05 May, '' No meeting: Liberation day ''
* HG01.029, 12 May, Etienne Walraven
* HG01.029, 19 May, '' Open slot ''
* HG01.029, 26 May, Jelena Boskovic Pantovic
* HG01.029, 02 Jun, Tijs Karman
* HG01.029, 09 Jun, '' No meeting: Whit Monday ''
* HG01.029, 16 Jun, Ama Agyemang
* HG01.029, 23 Jun, '' Buffer ''

(HG00.065 booked after 23 June until half July)

== Group meeting schedule Theoretical and Computational Chemistry ==

{| class="wikitable"
! Name !! from !! date !! time !! location || title
|-
| Etienne Walraven || TCC || Monday, May-12-2025 || 12:30 || HG01.029 || Dipole-dipole: the spin-off -- Hyperfine van der Waals repulsion between open-shell polar molecules
|-
| Saba Ghasemlou || TCC || Tuesday, Apr-29-2025 || 11:00 || HG01.029 ||
|-
| Kevin Perez || TCC || Monday, Apr-28-2025 || 12:30 || HG01.029 ||
|-
| Carlo Saporiti || Milan || Tuesday, Apr-22-2025 || 12:30 || HG01.029 ||
|-
| Kang Feng || Southern University of Science and Technology, China || Thursday, April-17-2025 || 14:00 || Online || Constructing Initial Wave Packets for Low Collision Energies in a Time-Dependent Method for Elastic and Inelastic Scattering
|-
| Ad van der Avoird || TCC || Monday, Mar-31-2025 || 12:30 || HG01.029 || Quantum tunneling in Van der Waals and hydrogen bonded dimers
|-
| Tom Speelman || TCC || Monday, Mar-24-2025 || 12:30 || HG01.029 ||
|-
| Hanwei Yang || Peking University || Monday, Mar-17-2025 || 10:00 || Zoom ||
|-
| Roel van de Ven || TCC || Monday, Mar-10-2025 || 12:30 || HG01.029 || Finding a needle in a needlestack: Leveraging vibrational spectra and machine learning to guide conformational search
|-
| Dipanshu Kumar || TCC || Monday, Feb-24-2025 || 12:30 || HG01.029 || Computational route for early detection of hemoglobin disorders
|-
| Jan Meisner || HHU Dusseldorf || Tuesday, Feb-18-2025 || 14:30 || Mercator ||
|-
| Joseph Salaris || TCC || Monday, Feb-10-2025 || 12:30 || HG01.029 || Astrochemical Kinetic Monte Carlo Modeling of Ammonium Salts
|-
| Nikhila Chandran || TCC || Monday, Feb-03-2025 || 12:30 || HG01.029 ||
|-
| Herma Cuppen || TCC || Monday, Jan-27-2025 || 12:30 || HG01.029 ||
|-
| Tom Speelman || TCC || Monday, Dec-09-2024 || 12:30 || HG00.308 ||
|-
| Dipanshu Kumar || TCC || Tuesday, Nov-26-2024 || 12:30 || HG00.308 || Practice for CHAINS -- Adsorption of ethanol in H-ZSM-5
|-
| Thomas thevenet || Sorbonne || Tuesday, Nov-26-2024 || 12:30 || HG00.308 || Super Acid Chemistry in Icy Giants' Interiors
|-
| Hubert Jozwiak || Torun || Monday, Nov-18-2024 || 12:45 || HG00.308 || Collisions of simple molecules for fundamental studies
|-
| Carlo Saporiti || Milan || Monday, Nov-11-2024 || 12:45 || HG00.308 ||
|-
| Hannes Jónsson || Iceland || Tuesday, Nov-05-2024 || 13:30 || Mercator 3 ||
|-
| Etienne Walraven || TCC || Monday, Sep-30-2024 || 12:45 || HG00.308 || Colliding Ammonia: a dipole-dipole story, Or is it...?
|-
| Gilles de Wijs || TCC || Monday, Sep-23-2024 || 12:45 || HG00.308 ||
|-
| Nikhila Chandran || TCC || Monday, Sep-16-2024 || 12:45 || HG00.308 || Collision induced absorption spectra for interacting pairs of heteroatoms
|-
| Roel van de Ven || TCC || Thursday, Sep-05-2024 || 11:00 || Transitorium 1.018 || Finding a needle in a needlestack: Leveraging vibrational spectra and machine learning to guide conformational search
|-
| Tobias Dijkhuis || TCC || Thursday, July-04-2024 || 11:00 || HG || Accurate and Efficient Crystal Structure Prediction using Bayesian Optimization
|-
| Gilles de Wijs || TCC || Thursday, June-27-2024 || 11:00 || HG01.029 ||
|-
| Dipanshu Kumar || TCC || Thursday, June-20-2024 || 11:00 || HG01.029 || The fate of the hesitating proton: Ethanol Adsorption in H-MFI
|-
| Ad van der Avoird || TCC || Thursday, June-13-2024 || 11:00 || HG01.029 || Para-ortho H2 conversion by collisions with O2 and NO
|-
| Joseph Salaris || TCC || Thursday, June-06-2024 || 11:00 || HG00.065 || Project update: development of grid KMC model
|-
| Jesse Voorhorst || Deventer || Thursday, May-23-2024 || 11:00 || HG00.065 ||
|-
| Tom Speelman || TCC || Thursday, May-16-2024 || 11:00 || HG00.065 || Spin-Orbit Coupled Calculation of NMR Shieldings
|-
| Marlene Bosquez || Budapest || Thursday, April-25-2024 || 11:00 || HG00.065 || Raman spectroscopy of thymine and uracil
|-
| Tijs Karman || RU || Thursday, April-18-2024 || 11:00 || HG00.304 || BEC of dipolar molecules
|-
| Jasper v/d Kraats || TU/e || Thursday, April-11-2024 || 11:00 || HG00.304 || Non-equilibrium correlation dynamics in the unitary Bose gas
|-
| Etienne Walraven || TCC || Tuesday, April-02-2024 || 11:00 || HG00.023 || Ultracold molecules: how not to lose them -- A step towards larger molecular quantum computers
|-
| Herma Cuppen || TCC || Tuesday, March-26-2024 || 11:00 || HG01.029 ||
|-
| Yuly Chamorro Mena || Groningen || Tuesday, March-19-2024 || 11:00 || HG01.029 ||
|-
| Roel van de Ven || TCC || Tuesday, March-05-2024 || 11:00 || HG01.029 || Building blocks for accelerating conformational search using vibrational spectra and machine learning
|-
| Etienne Walraven || TCC || Tuesday, February-20-2024 || 11:00 || HG01.029 || Rotational Repulsion: Rotational state dependence of interactions between polar molecules
|-
| Hashem Jabor || TCC || Tuesday, February-13-2024 || 11:00 || HG00.308 ||
|-
| Sasha Kiuberis || TCC || Tuesday, February-06-2024 || 11:00 || HG00.308 ||
|-
| Joseph Salaris || TCC || Tuesday, December-12-2023 || 11:00 || Mercator 3, 03.057 || ERS Ice Age modeling project
|-
| Zeno van den Heuvel || TCC || Tuesday, December-05-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Kevin Pérez || TCC || Tuesday, November-21-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Nikhila Chandran || TCC || Tuesday, November-14-2023 || 11:00 || Mercator 3, 03.057 || Comprehensive calculation of collision induced absorption spectra for HITRAN database
|-
| Tobias Dijkhuis || TCC || Tuesday, November-07-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Dian Schrauwen || TCC || Tuesday, October-31-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Dipanshu Kumar || TCC || Tuesday, October-24-2023 || 11:00 || Mercator 3, 03.057 || Revealing the unique role of water in the formation of benzothiazoles
|-
| Marijn Man || TCC || Tuesday, October-03-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Tom Speelman || TCC || Tuesday, July-04-2023 || 11:00 || HG00.506 || Double-edged approach to Ab Initio Solid-state NMR Shieldings
|-
| Dian Schrauwen || TCC || Tuesday, June-20-2023 || 11:00 || HG00.506 || On-resonance infrared irradiation of interstellar ice analogues
|-
| Gerrit C. Groenenboom || TCC || Tuesday, June-13-2023 || 11:00 || HG00.506 || Diabatic states for CCH+
|-
| Kevin Perez Alvarez || Groningen || MONDAY, June-12-2023 || 13:30 || HG02.032 || Radiative Association of Diatomic Molecules: in the Interstellar Medium
|-
| Roel van de Ven || TCC || Tuesday, June-06-2023 || 11:00 || HG00.506 || Building blocks for accelerating conformational search using vibrational spectra
|-
| Joseph Salaris || TCC || Tuesday, May-30-2023 || 11:00 || HG00.310 || Kinetic Monte Carlo (KMC) simulation of interstellar ice layers
|-
| Brian Ferrari || Leiden || Tuesday, May-23-2023 || 11:00 || HG00.303 || Floating in Space: How to Treat the Weak Interaction between CO Molecules in Interstellar Ices
|-
| Bernd Ensing || UvA || Wednesday, May-17-2023 || 10:15 || HG00.514 || Chemical data science entering the fifth paradigm of scientific discoveryspectroscopy in thermotropic Liquid Crystals
|-
| Balakrishnan Naduvalath || University of Nevada || Monday, May-15-2023 || 11:00 || HG00.303 || Chemistry in the Extreme Quantum Regime
|-
| Laura Cattaneo || Max-Planck-Institut,Heidelberg || Thursday, May-11-2023 || 16:30 || HG00.310 || THz spectroscopy in thermotropic Liquid Crystals
|-
| Daniel Stuefer || TCC || Tuesday, May-9-2023 || 11:00 || HG00.506 ||
|-
| Etienne Walraven || TCC || Tuesday, April-11-2023 || 11:00 || HG00.506 || How to become the chosen one: Deterministic tweezer loading of ultracold molecules
|-
| Dipanshu Kumar || TCC || Tuesday, March-21-2023 || 11:00 || HG02.028 || Hybrid QM:QM methods for adsorption of ethanol in H-MFI
|-
| Jacqueline Zeitler || TCC || Tuesday, March-14-2023 || 11:00 || HG02.028 || tba
|-
| Kim Steenbakkers || TCC || Tuesday, March-7-2023 || 11:00 || HG02.028 || The rare-gas effect on Renner-Teller molecules
|-
| Tijs Karman || TCC || Tuesday, February-28-2023 || 11:00 || HG02.028 || Thermalization
|-
| Ad van der Avoird || TCC || Tuesday, February-14-2023 || 11:00 || HG02.028 || Rovibrational transition rates in molecular collisions for astrophysical modeling
|-
| Gilles de Wijs || TCC || Tuesday, February-07-2023 || 11:00 || HG02.028 || Progress report on GIPAW NMR shielding with spin-orbit
|-
| Aleksandra Kiuberis || Groningen || Thursday, December-08-2022 || 11:00 || Zoom || Theoretical study of exotic molecules
|-
| Dipanshu Kumar || TCC || Thursday, November-24-2022 || 11:00 || HG00.506 || Understanding the mechanism of water catalyzed reactions of 2-Methylbenzothiazole using metadynamics
|-
| Amjad Sharafeddien || TCC || Thursday, November-17-2022 || 11:00 || HG00.506 || Field control of molecular collisions
|-
| Ahmad Adam || Wuppertal || Thursday, November-10-2022 || 11:00 || zoom || The Internal Motion of a Free Radical: A Variational Approach
|-
| Nicolo' Villa || Polimi Milano || Thursday, November-03-2022 || 11:00 || HG00.506 || Modelling the adsorption of organic friction modifiers on steel surfaces
|-
| Roel van de Ven || TCC || Thursday, October-27-2022 || 11:00 || HG00.506 || Accelerating the conformational search by combining neural networks and vibrational spectroscopy
|-
| Kim Steenbakkers || FELIX+TCC || Thursday, October-20-2022 || 11:00 || HG00.506 || Probing covalent binding of noble gases: Proof of principle study with ArOH+
|-
| Carlos Rocha || Leiden || Thursday, October-06-2022 || 11:00 || HG00.506 and Zoom || Potential energy surfaces of astrochemically relevant molecules: a short story in several acts
|-
| Tom Speelman || TCC || Thursday, September-29-2022 || 11:00 || HG00.506 || Molecular Dynamics of CO2, H2O and H2 in Mg-MOF74
|-
| Marijn Man|| TCC || Thursday, September-1-2022 || 11:00 || HG03.085 and Zoom || Practice for CHAINS -- short talk
|-
| Jop Wolffs || TCC || Tuesday, July-12-2022 || 15:00 || HG03.054 and Zoom || A DFT study of the magneto-elastic and magnetocaloric properties of new candidate materials for room temperature refrigeration
|-
| Gilles A. de Wijs || TCC || Tuesday, July-05-2022 || 11:00 || HG02.053 and Zoom || Developments concerning NMR parameters: testing and application
|-
| Lele Fang || TCC || Tuesday, June-28-2022 || 11:00 || HG02.053 and Zoom || Investigation of anion mobility in YOH with computational first-principles methods
|-
| Daria Galimberti || TCC || Tuesday, June-21-2022 || 11:00 || HG03.085 and Zoom || Vibrational Circular Dichroism from DFT-MD simulations
|-
| Bas van Beek || VU || Tuesday, June-14-2022 || 11:00 || Zoom || CAT: A Compound Attachment Tool for the construction of composite organic-inorganic chemical species
|-
| Dipanshu Kumar || TCC || Tuesday, June-07-2022 || 11:00 || HG03.085 and Zoom || Hybrid QM:QM methods for adsorption of ethanol in H-MFI
|-
| Prof. Gerrit Groenenboom || TCC || Tuesday, May-31-2022 || 11:00 || HG03.085 and Zoom || Computing intensities in Renner-Teller spectra
|-
| Pascal Vermeeren || VU || Tuesday, May-24-2022 || 11:00 || Zoom || Iminium Catalysis and the Story of Asynchronicity
|-
| Tijs Karman || TCC || Tuesday, May-10-2022 || 11:00 || HG03.085 and zoom || Improv
|-
| Bauke Smits || Leiden || Tuesday, April-26-2022 || 11:00 || Zoom || Accurate Description of the Quantum Dynamical Surface Temperature Effects on the Dissociative Chemisorption of H2 from Cu(111)
|-
| Malek Ben Khalifa || KU Leuven || Tuesday, April-05-2022 || 11:00 || Zoom || Inelastic scattering of interstellar Methyl isocyanide (CH3NC) by Helium : Cross-sections and rate coefficients for A− and E−CH3NC-He
|-
| Gijs Schaftenaar || TCC || Tuesday, March-29-2022 || 11:00 || Zoom || tba
|-
| Erwan Privat || TCC || Tuesday, March-22-2022 || 11:00 || Zoom || tba
|-
| Marijn Man || TCC || Tuesday, March-8-2022 || 11:00 || Zoom || tba
|-
| Prof. Herma Cuppen || TCC || Tuesday, February-22-2022 || 11:00 || Zoom || tba
|-
| Alberto Pérez de Alba Ortíz || Utrecht || Tuesday, February-15-2022 || 11:00 || Zoom || Traversing the free-energy pathways of intricate biomolecular processes
|-
| Etienne Walraven || TCC || Tuesday, February-8-2022 || 11:00 || Zoom || Nuclear tunneling events in low-temperature glasses
|-
| Ad van der Avoird || TCC || Tuesday, February-1-2022 || 11:00 || Zoom || The ammonia dimer story
|-
| Bernadette Mohr || UvA || Tuesday, December-14-2021 || 11:00 || Zoom || Rational discovery of cardiolipin-selective small molecules by coarse-grained high-throughput simulations
|-
| Saba Ghasemlou || TCC || Tuesday, November-23-2021 || 11:00 || Zoom || tba
|-
| Maximilian Menger || Groningen || Tuesday, November-16-2021 || 11:00 || Zoom || Non-adiabatic Molecular Dynamics: A data-driven approach
|-
| Prof. Herma Cuppen || TCC || Tuesday, November-02-2021 || 11:00 || Zoom || Energy dissipation and restructuring in interstellar ice
|-
| Jesús Pérez Ríos || Fritz Haber || Tuesday, October-26-2021 || 11:00 || Zoom || Few-body processes in atom-ion hybrid systems
|-
| Dipanshu Kumar || TCC || Tuesday, October-19-2021 || 11:00 || Zoom || Energy transfer in formaldehyde-graphene collision
|-
| Alice Cuzzocrea || Twente || Tuesday, October-05-2021 || 11:00 || Zoom || Modeling photo-excitations with quantum Monte Carlo
|-
| Prof. Gerrit Groenenboom || TCC || Tuesday, September-28-2021 || 11:00 || Zoom || Anharmonic vibrations
|-
| Caroline Stadler || TCC || Tuesday, July-27-2021 || 11:00 || Zoom || The gas-grain modelling of the chemical evolution of molecular clouds as a function of metallicity
|-
| Flavio Siro Brigiano || VU Brussel || Tuesday, July-22-2021 || 11:00 || Zoom || Reactivity at aqueous interfaces by enhanced sampling MD simulations
|-
| MSc Saba Ghasemlou || TCC || Tuesday, July-13-2021 || 11:00 || Zoom || Simulation of the phase transition in DL-methionine
|-
| Erwan Privat || TCC || Tuesday, July-06-2021 || 11:00 || Zoom || Quantum dynamics of the oxygen isotopic exchange: lifetimes of metastable states of the ozone intermediate complex
|-
| Fabian Berger || HU Berlin || Tuesday, June-29-2021 || 11:00 || Zoom || MD Simulations with Chemical Accuracy - Adsorption in Zeolites
|-
| Daria Galimberti || TCC || Tuesday, June-22-2021 || 11:00 || Zoom || Vibrational specrtra from MD simulations: strengths and weaknesses
|-
| Lieke Geessinck || TCC || Tuesday, June-15-2021 || 11:00 || Zoom || Potential energy surfaces of the tagged Renner Teller ion C2H+
|-
| Mattew D. Frye || Durham University || Tuesday, June-08-2021 || 11:00 || Zoom || tba
|-
| Prof. Herma Cuppen || TCC || Tuesday, June-01-2021 || 11:00 || Zoom || tba
|-
| MSc Kim Steenbakkers || FELIX+TCC || Tuesday, May-25-2021 || 11:00 || Zoom || Elucidation of Renner-Teller and spin-orbit splitting patterns for Ne-C2H+ weakly bound complex
|-
|}

== History, 2011-2016 ==
[http://www.theochem.ru.nl/meeting.html Meetings 2011-2016]

Groupmeeting

2025-02-27T17:00:24Z

Gerritg: /* Schedule */

== Schedule ==

12.30 -- 13.15 on Mondays

* HG01.029, 27 Jan, Herma Cuppen
* HG01.029, 03 Feb, Nikhila Chandran
* HG01.029, 10 Feb, Joseph Salaris
* Mercator meeting room, '''Tuesday 18 Feb, 14.30''', Jan Meisner (Dusseldorf University)
* HG01.029, 24 Feb, Dipanshu Kumar
* HG01.029, 03 Mar, Daria Galimberti - CANCELED, Carnival
* HG01.029, 10 Mar, Roel van de Ven
* HG01.029, 17 Mar, '' External speaker ''
* HG01.029, 24 Mar, Tom Speelman
* HG01.029, 31 Mar, Gerrit Groenenboom
* HG01.029, 07 Apr, Gilles de Wijs
* HG01.029, 14 Apr, '' No meeting: KNCV CTC PhD+ Live Event ''
* HG01.029, 21 Apr, '' No meeting: Easter holiday ''
* HG01.029, 28 Apr, Kevin Perez
* HG01.029, 05 May, '' No meeting: Liberation day ''
* HG01.029, 12 May, Etienne Walraven
* HG01.029, 19 May, Ama Agyemang
* HG01.029, 26 May, Ad van der Avoird
* HG01.029, 02 Jun, Tijs Karman
* HG01.029, 09 Jun, '' No meeting: Whit Monday ''
* HG01.029, 16 Jun, '' Buffer ''
* HG01.029, 23 Jun, '' Buffer ''

(HG00.065 booked after 23 June until half July)

== Group meeting schedule Theoretical and Computational Chemistry ==

{| class="wikitable"
! Name !! from !! date !! time !! location || title
|-
| Dipanshu Kumar || TCC || Monday, Feb-24-2025 || 12:30 || HG01.029 || Computational route for early detection of hemoglobin disorders
|-
| Jan Meisner || HHU Dusseldorf || Tuesday, Feb-18-2025 || 14:30 || Mercator ||
|-
| Joseph Salaris || TCC || Monday, Feb-10-2025 || 12:30 || HG01.029 ||
|-
| Nikhila Chandran || TCC || Monday, Feb-03-2025 || 12:30 || HG01.029 ||
|-
| Herma Cuppen || TCC || Monday, Jan-27-2025 || 12:30 || HG01.029 ||
|-
| Tom Speelman || TCC || Monday, Dec-09-2024 || 12:30 || HG00.308 ||
|-
| Dipanshu Kumar || TCC || Tuesday, Nov-26-2024 || 12:30 || HG00.308 || Practice for CHAINS -- Adsorption of ethanol in H-ZSM-5
|-
| Thomas thevenet || Sorbonne || Tuesday, Nov-26-2024 || 12:30 || HG00.308 || Super Acid Chemistry in Icy Giants' Interiors
|-
| Hubert Jozwiak || Torun || Monday, Nov-18-2024 || 12:45 || HG00.308 || Collisions of simple molecules for fundamental studies
|-
| Carlo Saporiti || Milan || Monday, Nov-11-2024 || 12:45 || HG00.308 ||
|-
| Hannes Jónsson || Iceland || Tuesday, Nov-05-2024 || 13:30 || Mercator 3 ||
|-
| Etienne Walraven || TCC || Monday, Sep-30-2024 || 12:45 || HG00.308 || Colliding Ammonia: a dipole-dipole story, Or is it...?
|-
| Gilles de Wijs || TCC || Monday, Sep-23-2024 || 12:45 || HG00.308 ||
|-
| Nikhila Chandran || TCC || Monday, Sep-16-2024 || 12:45 || HG00.308 || Collision induced absorption spectra for interacting pairs of heteroatoms
|-
| Roel van de Ven || TCC || Thursday, Sep-05-2024 || 11:00 || Transitorium 1.018 || Finding a needle in a needlestack: Leveraging vibrational spectra and machine learning to guide conformational search
|-
| Tobias Dijkhuis || TCC || Thursday, July-04-2024 || 11:00 || HG || Accurate and Efficient Crystal Structure Prediction using Bayesian Optimization
|-
| Gilles de Wijs || TCC || Thursday, June-27-2024 || 11:00 || HG01.029 ||
|-
| Dipanshu Kumar || TCC || Thursday, June-20-2024 || 11:00 || HG01.029 || The fate of the hesitating proton: Ethanol Adsorption in H-MFI
|-
| Ad van der Avoird || TCC || Thursday, June-13-2024 || 11:00 || HG01.029 || Para-ortho H2 conversion by collisions with O2 and NO
|-
| Joseph Salaris || TCC || Thursday, June-06-2024 || 11:00 || HG00.065 || Project update: development of grid KMC model
|-
| Jesse Voorhorst || Deventer || Thursday, May-23-2024 || 11:00 || HG00.065 ||
|-
| Tom Speelman || TCC || Thursday, May-16-2024 || 11:00 || HG00.065 || Spin-Orbit Coupled Calculation of NMR Shieldings
|-
| Marlene Bosquez || Budapest || Thursday, April-25-2024 || 11:00 || HG00.065 || Raman spectroscopy of thymine and uracil
|-
| Tijs Karman || RU || Thursday, April-18-2024 || 11:00 || HG00.304 || BEC of dipolar molecules
|-
| Jasper v/d Kraats || TU/e || Thursday, April-11-2024 || 11:00 || HG00.304 || Non-equilibrium correlation dynamics in the unitary Bose gas
|-
| Etienne Walraven || TCC || Tuesday, April-02-2024 || 11:00 || HG00.023 || Ultracold molecules: how not to lose them -- A step towards larger molecular quantum computers
|-
| Herma Cuppen || TCC || Tuesday, March-26-2024 || 11:00 || HG01.029 ||
|-
| Yuly Chamorro Mena || Groningen || Tuesday, March-19-2024 || 11:00 || HG01.029 ||
|-
| Roel van de Ven || TCC || Tuesday, March-05-2024 || 11:00 || HG01.029 || Building blocks for accelerating conformational search using vibrational spectra and machine learning
|-
| Etienne Walraven || TCC || Tuesday, February-20-2024 || 11:00 || HG01.029 || Rotational Repulsion: Rotational state dependence of interactions between polar molecules
|-
| Hashem Jabor || TCC || Tuesday, February-13-2024 || 11:00 || HG00.308 ||
|-
| Sasha Kiuberis || TCC || Tuesday, February-06-2024 || 11:00 || HG00.308 ||
|-
| Joseph Salaris || TCC || Tuesday, December-12-2023 || 11:00 || Mercator 3, 03.057 || ERS Ice Age modeling project
|-
| Zeno van den Heuvel || TCC || Tuesday, December-05-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Kevin Pérez || TCC || Tuesday, November-21-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Nikhila Chandran || TCC || Tuesday, November-14-2023 || 11:00 || Mercator 3, 03.057 || Comprehensive calculation of collision induced absorption spectra for HITRAN database
|-
| Tobias Dijkhuis || TCC || Tuesday, November-07-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Dian Schrauwen || TCC || Tuesday, October-31-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Dipanshu Kumar || TCC || Tuesday, October-24-2023 || 11:00 || Mercator 3, 03.057 || Revealing the unique role of water in the formation of benzothiazoles
|-
| Marijn Man || TCC || Tuesday, October-03-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Tom Speelman || TCC || Tuesday, July-04-2023 || 11:00 || HG00.506 || Double-edged approach to Ab Initio Solid-state NMR Shieldings
|-
| Dian Schrauwen || TCC || Tuesday, June-20-2023 || 11:00 || HG00.506 || On-resonance infrared irradiation of interstellar ice analogues
|-
| Gerrit C. Groenenboom || TCC || Tuesday, June-13-2023 || 11:00 || HG00.506 || Diabatic states for CCH+
|-
| Kevin Perez Alvarez || Groningen || MONDAY, June-12-2023 || 13:30 || HG02.032 || Radiative Association of Diatomic Molecules: in the Interstellar Medium
|-
| Roel van de Ven || TCC || Tuesday, June-06-2023 || 11:00 || HG00.506 || Building blocks for accelerating conformational search using vibrational spectra
|-
| Joseph Salaris || TCC || Tuesday, May-30-2023 || 11:00 || HG00.310 || Kinetic Monte Carlo (KMC) simulation of interstellar ice layers
|-
| Brian Ferrari || Leiden || Tuesday, May-23-2023 || 11:00 || HG00.303 || Floating in Space: How to Treat the Weak Interaction between CO Molecules in Interstellar Ices
|-
| Bernd Ensing || UvA || Wednesday, May-17-2023 || 10:15 || HG00.514 || Chemical data science entering the fifth paradigm of scientific discoveryspectroscopy in thermotropic Liquid Crystals
|-
| Balakrishnan Naduvalath || University of Nevada || Monday, May-15-2023 || 11:00 || HG00.303 || Chemistry in the Extreme Quantum Regime
|-
| Laura Cattaneo || Max-Planck-Institut,Heidelberg || Thursday, May-11-2023 || 16:30 || HG00.310 || THz spectroscopy in thermotropic Liquid Crystals
|-
| Daniel Stuefer || TCC || Tuesday, May-9-2023 || 11:00 || HG00.506 ||
|-
| Etienne Walraven || TCC || Tuesday, April-11-2023 || 11:00 || HG00.506 || How to become the chosen one: Deterministic tweezer loading of ultracold molecules
|-
| Dipanshu Kumar || TCC || Tuesday, March-21-2023 || 11:00 || HG02.028 || Hybrid QM:QM methods for adsorption of ethanol in H-MFI
|-
| Jacqueline Zeitler || TCC || Tuesday, March-14-2023 || 11:00 || HG02.028 || tba
|-
| Kim Steenbakkers || TCC || Tuesday, March-7-2023 || 11:00 || HG02.028 || The rare-gas effect on Renner-Teller molecules
|-
| Tijs Karman || TCC || Tuesday, February-28-2023 || 11:00 || HG02.028 || Thermalization
|-
| Ad van der Avoird || TCC || Tuesday, February-14-2023 || 11:00 || HG02.028 || Rovibrational transition rates in molecular collisions for astrophysical modeling
|-
| Gilles de Wijs || TCC || Tuesday, February-07-2023 || 11:00 || HG02.028 || Progress report on GIPAW NMR shielding with spin-orbit
|-
| Aleksandra Kiuberis || Groningen || Thursday, December-08-2022 || 11:00 || Zoom || Theoretical study of exotic molecules
|-
| Dipanshu Kumar || TCC || Thursday, November-24-2022 || 11:00 || HG00.506 || Understanding the mechanism of water catalyzed reactions of 2-Methylbenzothiazole using metadynamics
|-
| Amjad Sharafeddien || TCC || Thursday, November-17-2022 || 11:00 || HG00.506 || Field control of molecular collisions
|-
| Ahmad Adam || Wuppertal || Thursday, November-10-2022 || 11:00 || zoom || The Internal Motion of a Free Radical: A Variational Approach
|-
| Nicolo' Villa || Polimi Milano || Thursday, November-03-2022 || 11:00 || HG00.506 || Modelling the adsorption of organic friction modifiers on steel surfaces
|-
| Roel van de Ven || TCC || Thursday, October-27-2022 || 11:00 || HG00.506 || Accelerating the conformational search by combining neural networks and vibrational spectroscopy
|-
| Kim Steenbakkers || FELIX+TCC || Thursday, October-20-2022 || 11:00 || HG00.506 || Probing covalent binding of noble gases: Proof of principle study with ArOH+
|-
| Carlos Rocha || Leiden || Thursday, October-06-2022 || 11:00 || HG00.506 and Zoom || Potential energy surfaces of astrochemically relevant molecules: a short story in several acts
|-
| Tom Speelman || TCC || Thursday, September-29-2022 || 11:00 || HG00.506 || Molecular Dynamics of CO2, H2O and H2 in Mg-MOF74
|-
| Marijn Man|| TCC || Thursday, September-1-2022 || 11:00 || HG03.085 and Zoom || Practice for CHAINS -- short talk
|-
| Jop Wolffs || TCC || Tuesday, July-12-2022 || 15:00 || HG03.054 and Zoom || A DFT study of the magneto-elastic and magnetocaloric properties of new candidate materials for room temperature refrigeration
|-
| Gilles A. de Wijs || TCC || Tuesday, July-05-2022 || 11:00 || HG02.053 and Zoom || Developments concerning NMR parameters: testing and application
|-
| Lele Fang || TCC || Tuesday, June-28-2022 || 11:00 || HG02.053 and Zoom || Investigation of anion mobility in YOH with computational first-principles methods
|-
| Daria Galimberti || TCC || Tuesday, June-21-2022 || 11:00 || HG03.085 and Zoom || Vibrational Circular Dichroism from DFT-MD simulations
|-
| Bas van Beek || VU || Tuesday, June-14-2022 || 11:00 || Zoom || CAT: A Compound Attachment Tool for the construction of composite organic-inorganic chemical species
|-
| Dipanshu Kumar || TCC || Tuesday, June-07-2022 || 11:00 || HG03.085 and Zoom || Hybrid QM:QM methods for adsorption of ethanol in H-MFI
|-
| Prof. Gerrit Groenenboom || TCC || Tuesday, May-31-2022 || 11:00 || HG03.085 and Zoom || Computing intensities in Renner-Teller spectra
|-
| Pascal Vermeeren || VU || Tuesday, May-24-2022 || 11:00 || Zoom || Iminium Catalysis and the Story of Asynchronicity
|-
| Tijs Karman || TCC || Tuesday, May-10-2022 || 11:00 || HG03.085 and zoom || Improv
|-
| Bauke Smits || Leiden || Tuesday, April-26-2022 || 11:00 || Zoom || Accurate Description of the Quantum Dynamical Surface Temperature Effects on the Dissociative Chemisorption of H2 from Cu(111)
|-
| Malek Ben Khalifa || KU Leuven || Tuesday, April-05-2022 || 11:00 || Zoom || Inelastic scattering of interstellar Methyl isocyanide (CH3NC) by Helium : Cross-sections and rate coefficients for A− and E−CH3NC-He
|-
| Gijs Schaftenaar || TCC || Tuesday, March-29-2022 || 11:00 || Zoom || tba
|-
| Erwan Privat || TCC || Tuesday, March-22-2022 || 11:00 || Zoom || tba
|-
| Marijn Man || TCC || Tuesday, March-8-2022 || 11:00 || Zoom || tba
|-
| Prof. Herma Cuppen || TCC || Tuesday, February-22-2022 || 11:00 || Zoom || tba
|-
| Alberto Pérez de Alba Ortíz || Utrecht || Tuesday, February-15-2022 || 11:00 || Zoom || Traversing the free-energy pathways of intricate biomolecular processes
|-
| Etienne Walraven || TCC || Tuesday, February-8-2022 || 11:00 || Zoom || Nuclear tunneling events in low-temperature glasses
|-
| Ad van der Avoird || TCC || Tuesday, February-1-2022 || 11:00 || Zoom || The ammonia dimer story
|-
| Bernadette Mohr || UvA || Tuesday, December-14-2021 || 11:00 || Zoom || Rational discovery of cardiolipin-selective small molecules by coarse-grained high-throughput simulations
|-
| Saba Ghasemlou || TCC || Tuesday, November-23-2021 || 11:00 || Zoom || tba
|-
| Maximilian Menger || Groningen || Tuesday, November-16-2021 || 11:00 || Zoom || Non-adiabatic Molecular Dynamics: A data-driven approach
|-
| Prof. Herma Cuppen || TCC || Tuesday, November-02-2021 || 11:00 || Zoom || Energy dissipation and restructuring in interstellar ice
|-
| Jesús Pérez Ríos || Fritz Haber || Tuesday, October-26-2021 || 11:00 || Zoom || Few-body processes in atom-ion hybrid systems
|-
| Dipanshu Kumar || TCC || Tuesday, October-19-2021 || 11:00 || Zoom || Energy transfer in formaldehyde-graphene collision
|-
| Alice Cuzzocrea || Twente || Tuesday, October-05-2021 || 11:00 || Zoom || Modeling photo-excitations with quantum Monte Carlo
|-
| Prof. Gerrit Groenenboom || TCC || Tuesday, September-28-2021 || 11:00 || Zoom || Anharmonic vibrations
|-
| Caroline Stadler || TCC || Tuesday, July-27-2021 || 11:00 || Zoom || The gas-grain modelling of the chemical evolution of molecular clouds as a function of metallicity
|-
| Flavio Siro Brigiano || VU Brussel || Tuesday, July-22-2021 || 11:00 || Zoom || Reactivity at aqueous interfaces by enhanced sampling MD simulations
|-
| MSc Saba Ghasemlou || TCC || Tuesday, July-13-2021 || 11:00 || Zoom || Simulation of the phase transition in DL-methionine
|-
| Erwan Privat || TCC || Tuesday, July-06-2021 || 11:00 || Zoom || Quantum dynamics of the oxygen isotopic exchange: lifetimes of metastable states of the ozone intermediate complex
|-
| Fabian Berger || HU Berlin || Tuesday, June-29-2021 || 11:00 || Zoom || MD Simulations with Chemical Accuracy - Adsorption in Zeolites
|-
| Daria Galimberti || TCC || Tuesday, June-22-2021 || 11:00 || Zoom || Vibrational specrtra from MD simulations: strengths and weaknesses
|-
| Lieke Geessinck || TCC || Tuesday, June-15-2021 || 11:00 || Zoom || Potential energy surfaces of the tagged Renner Teller ion C2H+
|-
| Mattew D. Frye || Durham University || Tuesday, June-08-2021 || 11:00 || Zoom || tba
|-
| Prof. Herma Cuppen || TCC || Tuesday, June-01-2021 || 11:00 || Zoom || tba
|-
| MSc Kim Steenbakkers || FELIX+TCC || Tuesday, May-25-2021 || 11:00 || Zoom || Elucidation of Renner-Teller and spin-orbit splitting patterns for Ne-C2H+ weakly bound complex
|-
|}

== History, 2011-2016 ==
[http://www.theochem.ru.nl/meeting.html Meetings 2011-2016]

Groupmeeting

2025-02-18T12:54:09Z

Gerritg: /* Schedule */

== Schedule ==

12.30 -- 13.15 on Mondays

* HG01.029, 27 Jan, Herma Cuppen
* HG01.029, 03 Feb, Nikhila Chandran
* HG01.029, 10 Feb, Joseph Salaris
* Mercator meeting room, '''Tuesday 18 Feb, 14.30''', Jan Meisner (Dusseldorf University)
* HG01.029, 24 Feb, Dipanshu Kumar
* HG01.029, 03 Mar, Daria Galimberti
* HG01.029, 10 Mar, Roel van de Ven
* HG01.029, 17 Mar, '' External speaker ''
* HG01.029, 24 Mar, Tom Speelman
* HG01.029, 31 Mar, Gerrit Groenenboom
* HG01.029, 07 Apr, Gilles de Wijs
* HG01.029, 14 Apr, '' No meeting: KNCV CTC PhD+ Live Event ''
* HG01.029, 21 Apr, '' No meeting: Easter holiday ''
* HG01.029, 28 Apr, Kevin Perez
* HG01.029, 05 May, '' No meeting: Liberation day ''
* HG01.029, 12 May, Etienne Walraven
* HG01.029, 19 May, Ama Agyemang
* HG01.029, 26 May, Ad van der Avoird
* HG01.029, 02 Jun, Tijs Karman
* HG01.029, 09 Jun, '' No meeting: Whit Monday ''
* HG01.029, 16 Jun, '' Buffer ''
* HG01.029, 23 Jun, '' Buffer ''

(HG00.065 booked after 23 June until half July)

== Group meeting schedule Theoretical and Computational Chemistry ==

{| class="wikitable"
! Name !! from !! date !! time !! location || title
|-
| Joseph Salaris || TCC || Monday, Feb-10-2025 || 12:30 || HG01.029 ||
|-
| Nikhila Chandran || TCC || Monday, Feb-03-2025 || 12:30 || HG01.029 ||
|-
| Herma Cuppen || TCC || Monday, Jan-27-2025 || 12:30 || HG01.029 ||
|-
| Tom Speelman || TCC || Monday, Dec-09-2024 || 12:30 || HG00.308 ||
|-
| Dipanshu Kumar || TCC || Tuesday, Nov-26-2024 || 12:30 || HG00.308 || Practice for CHAINS -- Adsorption of ethanol in H-ZSM-5
|-
| Thomas thevenet || Sorbonne || Tuesday, Nov-26-2024 || 12:30 || HG00.308 || Super Acid Chemistry in Icy Giants' Interiors
|-
| Hubert Jozwiak || Torun || Monday, Nov-18-2024 || 12:45 || HG00.308 || Collisions of simple molecules for fundamental studies
|-
| Carlo Saporiti || Milan || Monday, Nov-11-2024 || 12:45 || HG00.308 ||
|-
| Hannes Jónsson || Iceland || Tuesday, Nov-05-2024 || 13:30 || Mercator 3 ||
|-
| Etienne Walraven || TCC || Monday, Sep-30-2024 || 12:45 || HG00.308 || Colliding Ammonia: a dipole-dipole story, Or is it...?
|-
| Gilles de Wijs || TCC || Monday, Sep-23-2024 || 12:45 || HG00.308 ||
|-
| Nikhila Chandran || TCC || Monday, Sep-16-2024 || 12:45 || HG00.308 || Collision induced absorption spectra for interacting pairs of heteroatoms
|-
| Roel van de Ven || TCC || Thursday, Sep-05-2024 || 11:00 || Transitorium 1.018 || Finding a needle in a needlestack: Leveraging vibrational spectra and machine learning to guide conformational search
|-
| Tobias Dijkhuis || TCC || Thursday, July-04-2024 || 11:00 || HG || Accurate and Efficient Crystal Structure Prediction using Bayesian Optimization
|-
| Gilles de Wijs || TCC || Thursday, June-27-2024 || 11:00 || HG01.029 ||
|-
| Dipanshu Kumar || TCC || Thursday, June-20-2024 || 11:00 || HG01.029 || The fate of the hesitating proton: Ethanol Adsorption in H-MFI
|-
| Ad van der Avoird || TCC || Thursday, June-13-2024 || 11:00 || HG01.029 || Para-ortho H2 conversion by collisions with O2 and NO
|-
| Joseph Salaris || TCC || Thursday, June-06-2024 || 11:00 || HG00.065 || Project update: development of grid KMC model
|-
| Jesse Voorhorst || Deventer || Thursday, May-23-2024 || 11:00 || HG00.065 ||
|-
| Tom Speelman || TCC || Thursday, May-16-2024 || 11:00 || HG00.065 || Spin-Orbit Coupled Calculation of NMR Shieldings
|-
| Marlene Bosquez || Budapest || Thursday, April-25-2024 || 11:00 || HG00.065 || Raman spectroscopy of thymine and uracil
|-
| Tijs Karman || RU || Thursday, April-18-2024 || 11:00 || HG00.304 || BEC of dipolar molecules
|-
| Jasper v/d Kraats || TU/e || Thursday, April-11-2024 || 11:00 || HG00.304 || Non-equilibrium correlation dynamics in the unitary Bose gas
|-
| Etienne Walraven || TCC || Tuesday, April-02-2024 || 11:00 || HG00.023 || Ultracold molecules: how not to lose them -- A step towards larger molecular quantum computers
|-
| Herma Cuppen || TCC || Tuesday, March-26-2024 || 11:00 || HG01.029 ||
|-
| Yuly Chamorro Mena || Groningen || Tuesday, March-19-2024 || 11:00 || HG01.029 ||
|-
| Roel van de Ven || TCC || Tuesday, March-05-2024 || 11:00 || HG01.029 || Building blocks for accelerating conformational search using vibrational spectra and machine learning
|-
| Etienne Walraven || TCC || Tuesday, February-20-2024 || 11:00 || HG01.029 || Rotational Repulsion: Rotational state dependence of interactions between polar molecules
|-
| Hashem Jabor || TCC || Tuesday, February-13-2024 || 11:00 || HG00.308 ||
|-
| Sasha Kiuberis || TCC || Tuesday, February-06-2024 || 11:00 || HG00.308 ||
|-
| Joseph Salaris || TCC || Tuesday, December-12-2023 || 11:00 || Mercator 3, 03.057 || ERS Ice Age modeling project
|-
| Zeno van den Heuvel || TCC || Tuesday, December-05-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Kevin Pérez || TCC || Tuesday, November-21-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Nikhila Chandran || TCC || Tuesday, November-14-2023 || 11:00 || Mercator 3, 03.057 || Comprehensive calculation of collision induced absorption spectra for HITRAN database
|-
| Tobias Dijkhuis || TCC || Tuesday, November-07-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Dian Schrauwen || TCC || Tuesday, October-31-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Dipanshu Kumar || TCC || Tuesday, October-24-2023 || 11:00 || Mercator 3, 03.057 || Revealing the unique role of water in the formation of benzothiazoles
|-
| Marijn Man || TCC || Tuesday, October-03-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Tom Speelman || TCC || Tuesday, July-04-2023 || 11:00 || HG00.506 || Double-edged approach to Ab Initio Solid-state NMR Shieldings
|-
| Dian Schrauwen || TCC || Tuesday, June-20-2023 || 11:00 || HG00.506 || On-resonance infrared irradiation of interstellar ice analogues
|-
| Gerrit C. Groenenboom || TCC || Tuesday, June-13-2023 || 11:00 || HG00.506 || Diabatic states for CCH+
|-
| Kevin Perez Alvarez || Groningen || MONDAY, June-12-2023 || 13:30 || HG02.032 || Radiative Association of Diatomic Molecules: in the Interstellar Medium
|-
| Roel van de Ven || TCC || Tuesday, June-06-2023 || 11:00 || HG00.506 || Building blocks for accelerating conformational search using vibrational spectra
|-
| Joseph Salaris || TCC || Tuesday, May-30-2023 || 11:00 || HG00.310 || Kinetic Monte Carlo (KMC) simulation of interstellar ice layers
|-
| Brian Ferrari || Leiden || Tuesday, May-23-2023 || 11:00 || HG00.303 || Floating in Space: How to Treat the Weak Interaction between CO Molecules in Interstellar Ices
|-
| Bernd Ensing || UvA || Wednesday, May-17-2023 || 10:15 || HG00.514 || Chemical data science entering the fifth paradigm of scientific discoveryspectroscopy in thermotropic Liquid Crystals
|-
| Balakrishnan Naduvalath || University of Nevada || Monday, May-15-2023 || 11:00 || HG00.303 || Chemistry in the Extreme Quantum Regime
|-
| Laura Cattaneo || Max-Planck-Institut,Heidelberg || Thursday, May-11-2023 || 16:30 || HG00.310 || THz spectroscopy in thermotropic Liquid Crystals
|-
| Daniel Stuefer || TCC || Tuesday, May-9-2023 || 11:00 || HG00.506 ||
|-
| Etienne Walraven || TCC || Tuesday, April-11-2023 || 11:00 || HG00.506 || How to become the chosen one: Deterministic tweezer loading of ultracold molecules
|-
| Dipanshu Kumar || TCC || Tuesday, March-21-2023 || 11:00 || HG02.028 || Hybrid QM:QM methods for adsorption of ethanol in H-MFI
|-
| Jacqueline Zeitler || TCC || Tuesday, March-14-2023 || 11:00 || HG02.028 || tba
|-
| Kim Steenbakkers || TCC || Tuesday, March-7-2023 || 11:00 || HG02.028 || The rare-gas effect on Renner-Teller molecules
|-
| Tijs Karman || TCC || Tuesday, February-28-2023 || 11:00 || HG02.028 || Thermalization
|-
| Ad van der Avoird || TCC || Tuesday, February-14-2023 || 11:00 || HG02.028 || Rovibrational transition rates in molecular collisions for astrophysical modeling
|-
| Gilles de Wijs || TCC || Tuesday, February-07-2023 || 11:00 || HG02.028 || Progress report on GIPAW NMR shielding with spin-orbit
|-
| Aleksandra Kiuberis || Groningen || Thursday, December-08-2022 || 11:00 || Zoom || Theoretical study of exotic molecules
|-
| Dipanshu Kumar || TCC || Thursday, November-24-2022 || 11:00 || HG00.506 || Understanding the mechanism of water catalyzed reactions of 2-Methylbenzothiazole using metadynamics
|-
| Amjad Sharafeddien || TCC || Thursday, November-17-2022 || 11:00 || HG00.506 || Field control of molecular collisions
|-
| Ahmad Adam || Wuppertal || Thursday, November-10-2022 || 11:00 || zoom || The Internal Motion of a Free Radical: A Variational Approach
|-
| Nicolo' Villa || Polimi Milano || Thursday, November-03-2022 || 11:00 || HG00.506 || Modelling the adsorption of organic friction modifiers on steel surfaces
|-
| Roel van de Ven || TCC || Thursday, October-27-2022 || 11:00 || HG00.506 || Accelerating the conformational search by combining neural networks and vibrational spectroscopy
|-
| Kim Steenbakkers || FELIX+TCC || Thursday, October-20-2022 || 11:00 || HG00.506 || Probing covalent binding of noble gases: Proof of principle study with ArOH+
|-
| Carlos Rocha || Leiden || Thursday, October-06-2022 || 11:00 || HG00.506 and Zoom || Potential energy surfaces of astrochemically relevant molecules: a short story in several acts
|-
| Tom Speelman || TCC || Thursday, September-29-2022 || 11:00 || HG00.506 || Molecular Dynamics of CO2, H2O and H2 in Mg-MOF74
|-
| Marijn Man|| TCC || Thursday, September-1-2022 || 11:00 || HG03.085 and Zoom || Practice for CHAINS -- short talk
|-
| Jop Wolffs || TCC || Tuesday, July-12-2022 || 15:00 || HG03.054 and Zoom || A DFT study of the magneto-elastic and magnetocaloric properties of new candidate materials for room temperature refrigeration
|-
| Gilles A. de Wijs || TCC || Tuesday, July-05-2022 || 11:00 || HG02.053 and Zoom || Developments concerning NMR parameters: testing and application
|-
| Lele Fang || TCC || Tuesday, June-28-2022 || 11:00 || HG02.053 and Zoom || Investigation of anion mobility in YOH with computational first-principles methods
|-
| Daria Galimberti || TCC || Tuesday, June-21-2022 || 11:00 || HG03.085 and Zoom || Vibrational Circular Dichroism from DFT-MD simulations
|-
| Bas van Beek || VU || Tuesday, June-14-2022 || 11:00 || Zoom || CAT: A Compound Attachment Tool for the construction of composite organic-inorganic chemical species
|-
| Dipanshu Kumar || TCC || Tuesday, June-07-2022 || 11:00 || HG03.085 and Zoom || Hybrid QM:QM methods for adsorption of ethanol in H-MFI
|-
| Prof. Gerrit Groenenboom || TCC || Tuesday, May-31-2022 || 11:00 || HG03.085 and Zoom || Computing intensities in Renner-Teller spectra
|-
| Pascal Vermeeren || VU || Tuesday, May-24-2022 || 11:00 || Zoom || Iminium Catalysis and the Story of Asynchronicity
|-
| Tijs Karman || TCC || Tuesday, May-10-2022 || 11:00 || HG03.085 and zoom || Improv
|-
| Bauke Smits || Leiden || Tuesday, April-26-2022 || 11:00 || Zoom || Accurate Description of the Quantum Dynamical Surface Temperature Effects on the Dissociative Chemisorption of H2 from Cu(111)
|-
| Malek Ben Khalifa || KU Leuven || Tuesday, April-05-2022 || 11:00 || Zoom || Inelastic scattering of interstellar Methyl isocyanide (CH3NC) by Helium : Cross-sections and rate coefficients for A− and E−CH3NC-He
|-
| Gijs Schaftenaar || TCC || Tuesday, March-29-2022 || 11:00 || Zoom || tba
|-
| Erwan Privat || TCC || Tuesday, March-22-2022 || 11:00 || Zoom || tba
|-
| Marijn Man || TCC || Tuesday, March-8-2022 || 11:00 || Zoom || tba
|-
| Prof. Herma Cuppen || TCC || Tuesday, February-22-2022 || 11:00 || Zoom || tba
|-
| Alberto Pérez de Alba Ortíz || Utrecht || Tuesday, February-15-2022 || 11:00 || Zoom || Traversing the free-energy pathways of intricate biomolecular processes
|-
| Etienne Walraven || TCC || Tuesday, February-8-2022 || 11:00 || Zoom || Nuclear tunneling events in low-temperature glasses
|-
| Ad van der Avoird || TCC || Tuesday, February-1-2022 || 11:00 || Zoom || The ammonia dimer story
|-
| Bernadette Mohr || UvA || Tuesday, December-14-2021 || 11:00 || Zoom || Rational discovery of cardiolipin-selective small molecules by coarse-grained high-throughput simulations
|-
| Saba Ghasemlou || TCC || Tuesday, November-23-2021 || 11:00 || Zoom || tba
|-
| Maximilian Menger || Groningen || Tuesday, November-16-2021 || 11:00 || Zoom || Non-adiabatic Molecular Dynamics: A data-driven approach
|-
| Prof. Herma Cuppen || TCC || Tuesday, November-02-2021 || 11:00 || Zoom || Energy dissipation and restructuring in interstellar ice
|-
| Jesús Pérez Ríos || Fritz Haber || Tuesday, October-26-2021 || 11:00 || Zoom || Few-body processes in atom-ion hybrid systems
|-
| Dipanshu Kumar || TCC || Tuesday, October-19-2021 || 11:00 || Zoom || Energy transfer in formaldehyde-graphene collision
|-
| Alice Cuzzocrea || Twente || Tuesday, October-05-2021 || 11:00 || Zoom || Modeling photo-excitations with quantum Monte Carlo
|-
| Prof. Gerrit Groenenboom || TCC || Tuesday, September-28-2021 || 11:00 || Zoom || Anharmonic vibrations
|-
| Caroline Stadler || TCC || Tuesday, July-27-2021 || 11:00 || Zoom || The gas-grain modelling of the chemical evolution of molecular clouds as a function of metallicity
|-
| Flavio Siro Brigiano || VU Brussel || Tuesday, July-22-2021 || 11:00 || Zoom || Reactivity at aqueous interfaces by enhanced sampling MD simulations
|-
| MSc Saba Ghasemlou || TCC || Tuesday, July-13-2021 || 11:00 || Zoom || Simulation of the phase transition in DL-methionine
|-
| Erwan Privat || TCC || Tuesday, July-06-2021 || 11:00 || Zoom || Quantum dynamics of the oxygen isotopic exchange: lifetimes of metastable states of the ozone intermediate complex
|-
| Fabian Berger || HU Berlin || Tuesday, June-29-2021 || 11:00 || Zoom || MD Simulations with Chemical Accuracy - Adsorption in Zeolites
|-
| Daria Galimberti || TCC || Tuesday, June-22-2021 || 11:00 || Zoom || Vibrational specrtra from MD simulations: strengths and weaknesses
|-
| Lieke Geessinck || TCC || Tuesday, June-15-2021 || 11:00 || Zoom || Potential energy surfaces of the tagged Renner Teller ion C2H+
|-
| Mattew D. Frye || Durham University || Tuesday, June-08-2021 || 11:00 || Zoom || tba
|-
| Prof. Herma Cuppen || TCC || Tuesday, June-01-2021 || 11:00 || Zoom || tba
|-
| MSc Kim Steenbakkers || FELIX+TCC || Tuesday, May-25-2021 || 11:00 || Zoom || Elucidation of Renner-Teller and spin-orbit splitting patterns for Ne-C2H+ weakly bound complex
|-
|}

== History, 2011-2016 ==
[http://www.theochem.ru.nl/meeting.html Meetings 2011-2016]

Groupmeeting

2024-12-07T22:34:54Z

Gerritg: /* Schedule */

== Schedule ==

12.45 -- 13.30 on Mondays

* HG00.308, 26 Nov, Dipanshu Kumar, Thomas Thévenet (Sorbonne, Paris), 12.30!!
* HG00.308, 02 Dec, ''No talk - NWO Chains''
* HG00.308, 09 Dec, Tom Speelman
* HG00.308, 16 Dec, Joseph Salaris - CANCELED

== Group meeting schedule Theoretical and Computational Chemistry ==

{| class="wikitable"
! Name !! from !! date !! time !! location || title
|-
| Thomas thevenet || Sorbonne || Tuesday, Nov-26-2024 || 12:30 || || Super Acid Chemistry in Icy Giants' Interiors
|-
| Hubert Jozwiak || Torun || Monday, Nov-18-2024 || 12:45 || HG00.308 || Collisions of simple molecules for fundamental studies
|-
| Carlo Saporiti || Milan || Monday, Nov-11-2024 || 12:45 || HG00.308
|-
| Hannes Jónsson || Iceland || Tuesday, Nov-05-2024 || 13:30 || Mercator 3
|-
| Etienne Walraven || TCC || Monday, Sep-30-2024 || 12:45 || HG00.308 || Colliding Ammonia: a dipole-dipole story, Or is it...?
|-
| Gilles de Wijs || TCC || Monday, Sep-23-2024 || 12:45 || HG00.308 ||
|-
| Nikhila Chandran || TCC || Monday, Sep-16-2024 || 12:45 || HG00.308 || Collision induced absorption spectra for interacting pairs of heteroatoms
|-
| Roel van de Ven || TCC || Thursday, Sep-05-2024 || 11:00 || Transitorium 1.018 || Finding a needle in a needlestack: Leveraging vibrational spectra and machine learning to guide conformational search
|-
| Tobias Dijkhuis || TCC || Thursday, July-04-2024 || 11:00 || HG || Accurate and Efficient Crystal Structure Prediction using Bayesian Optimization
|-
| Gilles de Wijs || TCC || Thursday, June-27-2024 || 11:00 || HG01.029 ||
|-
| Dipanshu Kumar || TCC || Thursday, June-20-2024 || 11:00 || HG01.029 || The fate of the hesitating proton: Ethanol Adsorption in H-MFI
|-
| Ad van der Avoird || TCC || Thursday, June-13-2024 || 11:00 || HG01.029 || Para-ortho H2 conversion by collisions with O2 and NO
|-
| Joseph Salaris || TCC || Thursday, June-06-2024 || 11:00 || HG00.065 || Project update: development of grid KMC model
|-
| Jesse Voorhorst || Deventer || Thursday, May-23-2024 || 11:00 || HG00.065 ||
|-
| Tom Speelman || TCC || Thursday, May-16-2024 || 11:00 || HG00.065 || Spin-Orbit Coupled Calculation of NMR Shieldings
|-
| Marlene Bosquez || Budapest || Thursday, April-25-2024 || 11:00 || HG00.065 || Raman spectroscopy of thymine and uracil
|-
| Tijs Karman || RU || Thursday, April-18-2024 || 11:00 || HG00.304 || BEC of dipolar molecules
|-
| Jasper v/d Kraats || TU/e || Thursday, April-11-2024 || 11:00 || HG00.304 || Non-equilibrium correlation dynamics in the unitary Bose gas
|-
| Etienne Walraven || TCC || Tuesday, April-02-2024 || 11:00 || HG00.023 || Ultracold molecules: how not to lose them -- A step towards larger molecular quantum computers
|-
| Herma Cuppen || TCC || Tuesday, March-26-2024 || 11:00 || HG01.029 ||
|-
| Yuly Chamorro Mena || Groningen || Tuesday, March-19-2024 || 11:00 || HG01.029 ||
|-
| Roel van de Ven || TCC || Tuesday, March-05-2024 || 11:00 || HG01.029 || Building blocks for accelerating conformational search using vibrational spectra and machine learning
|-
| Etienne Walraven || TCC || Tuesday, February-20-2024 || 11:00 || HG01.029 || Rotational Repulsion: Rotational state dependence of interactions between polar molecules
|-
| Hashem Jabor || TCC || Tuesday, February-13-2024 || 11:00 || HG00.308 ||
|-
| Sasha Kiuberis || TCC || Tuesday, February-06-2024 || 11:00 || HG00.308 ||
|-
| Joseph Salaris || TCC || Tuesday, December-12-2023 || 11:00 || Mercator 3, 03.057 || ERS Ice Age modeling project
|-
| Zeno van den Heuvel || TCC || Tuesday, December-05-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Kevin Pérez || TCC || Tuesday, November-21-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Nikhila Chandran || TCC || Tuesday, November-14-2023 || 11:00 || Mercator 3, 03.057 || Comprehensive calculation of collision induced absorption spectra for HITRAN database
|-
| Tobias Dijkhuis || TCC || Tuesday, November-07-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Dian Schrauwen || TCC || Tuesday, October-31-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Dipanshu Kumar || TCC || Tuesday, October-24-2023 || 11:00 || Mercator 3, 03.057 || Revealing the unique role of water in the formation of benzothiazoles
|-
| Marijn Man || TCC || Tuesday, October-03-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Tom Speelman || TCC || Tuesday, July-04-2023 || 11:00 || HG00.506 || Double-edged approach to Ab Initio Solid-state NMR Shieldings
|-
| Dian Schrauwen || TCC || Tuesday, June-20-2023 || 11:00 || HG00.506 || On-resonance infrared irradiation of interstellar ice analogues
|-
| Gerrit C. Groenenboom || TCC || Tuesday, June-13-2023 || 11:00 || HG00.506 || Diabatic states for CCH+
|-
| Kevin Perez Alvarez || Groningen || MONDAY, June-12-2023 || 13:30 || HG02.032 || Radiative Association of Diatomic Molecules: in the Interstellar Medium
|-
| Roel van de Ven || TCC || Tuesday, June-06-2023 || 11:00 || HG00.506 || Building blocks for accelerating conformational search using vibrational spectra
|-
| Joseph Salaris || TCC || Tuesday, May-30-2023 || 11:00 || HG00.310 || Kinetic Monte Carlo (KMC) simulation of interstellar ice layers
|-
| Brian Ferrari || Leiden || Tuesday, May-23-2023 || 11:00 || HG00.303 || Floating in Space: How to Treat the Weak Interaction between CO Molecules in Interstellar Ices
|-
| Bernd Ensing || UvA || Wednesday, May-17-2023 || 10:15 || HG00.514 || Chemical data science entering the fifth paradigm of scientific discoveryspectroscopy in thermotropic Liquid Crystals
|-
| Balakrishnan Naduvalath || University of Nevada || Monday, May-15-2023 || 11:00 || HG00.303 || Chemistry in the Extreme Quantum Regime
|-
| Laura Cattaneo || Max-Planck-Institut,Heidelberg || Thursday, May-11-2023 || 16:30 || HG00.310 || THz spectroscopy in thermotropic Liquid Crystals
|-
| Daniel Stuefer || TCC || Tuesday, May-9-2023 || 11:00 || HG00.506 ||
|-
| Etienne Walraven || TCC || Tuesday, April-11-2023 || 11:00 || HG00.506 || How to become the chosen one: Deterministic tweezer loading of ultracold molecules
|-
| Dipanshu Kumar || TCC || Tuesday, March-21-2023 || 11:00 || HG02.028 || Hybrid QM:QM methods for adsorption of ethanol in H-MFI
|-
| Jacqueline Zeitler || TCC || Tuesday, March-14-2023 || 11:00 || HG02.028 || tba
|-
| Kim Steenbakkers || TCC || Tuesday, March-7-2023 || 11:00 || HG02.028 || The rare-gas effect on Renner-Teller molecules
|-
| Tijs Karman || TCC || Tuesday, February-28-2023 || 11:00 || HG02.028 || Thermalization
|-
| Ad van der Avoird || TCC || Tuesday, February-14-2023 || 11:00 || HG02.028 || Rovibrational transition rates in molecular collisions for astrophysical modeling
|-
| Gilles de Wijs || TCC || Tuesday, February-07-2023 || 11:00 || HG02.028 || Progress report on GIPAW NMR shielding with spin-orbit
|-
| Aleksandra Kiuberis || Groningen || Thursday, December-08-2022 || 11:00 || Zoom || Theoretical study of exotic molecules
|-
| Dipanshu Kumar || TCC || Thursday, November-24-2022 || 11:00 || HG00.506 || Understanding the mechanism of water catalyzed reactions of 2-Methylbenzothiazole using metadynamics
|-
| Amjad Sharafeddien || TCC || Thursday, November-17-2022 || 11:00 || HG00.506 || Field control of molecular collisions
|-
| Ahmad Adam || Wuppertal || Thursday, November-10-2022 || 11:00 || zoom || The Internal Motion of a Free Radical: A Variational Approach
|-
| Nicolo' Villa || Polimi Milano || Thursday, November-03-2022 || 11:00 || HG00.506 || Modelling the adsorption of organic friction modifiers on steel surfaces
|-
| Roel van de Ven || TCC || Thursday, October-27-2022 || 11:00 || HG00.506 || Accelerating the conformational search by combining neural networks and vibrational spectroscopy
|-
| Kim Steenbakkers || FELIX+TCC || Thursday, October-20-2022 || 11:00 || HG00.506 || Probing covalent binding of noble gases: Proof of principle study with ArOH+
|-
| Carlos Rocha || Leiden || Thursday, October-06-2022 || 11:00 || HG00.506 and Zoom || Potential energy surfaces of astrochemically relevant molecules: a short story in several acts
|-
| Tom Speelman || TCC || Thursday, September-29-2022 || 11:00 || HG00.506 || Molecular Dynamics of CO2, H2O and H2 in Mg-MOF74
|-
| Marijn Man|| TCC || Thursday, September-1-2022 || 11:00 || HG03.085 and Zoom || Practice for CHAINS -- short talk
|-
| Jop Wolffs || TCC || Tuesday, July-12-2022 || 15:00 || HG03.054 and Zoom || A DFT study of the magneto-elastic and magnetocaloric properties of new candidate materials for room temperature refrigeration
|-
| Gilles A. de Wijs || TCC || Tuesday, July-05-2022 || 11:00 || HG02.053 and Zoom || Developments concerning NMR parameters: testing and application
|-
| Lele Fang || TCC || Tuesday, June-28-2022 || 11:00 || HG02.053 and Zoom || Investigation of anion mobility in YOH with computational first-principles methods
|-
| Daria Galimberti || TCC || Tuesday, June-21-2022 || 11:00 || HG03.085 and Zoom || Vibrational Circular Dichroism from DFT-MD simulations
|-
| Bas van Beek || VU || Tuesday, June-14-2022 || 11:00 || Zoom || CAT: A Compound Attachment Tool for the construction of composite organic-inorganic chemical species
|-
| Dipanshu Kumar || TCC || Tuesday, June-07-2022 || 11:00 || HG03.085 and Zoom || Hybrid QM:QM methods for adsorption of ethanol in H-MFI
|-
| Prof. Gerrit Groenenboom || TCC || Tuesday, May-31-2022 || 11:00 || HG03.085 and Zoom || Computing intensities in Renner-Teller spectra
|-
| Pascal Vermeeren || VU || Tuesday, May-24-2022 || 11:00 || Zoom || Iminium Catalysis and the Story of Asynchronicity
|-
| Tijs Karman || TCC || Tuesday, May-10-2022 || 11:00 || HG03.085 and zoom || Improv
|-
| Bauke Smits || Leiden || Tuesday, April-26-2022 || 11:00 || Zoom || Accurate Description of the Quantum Dynamical Surface Temperature Effects on the Dissociative Chemisorption of H2 from Cu(111)
|-
| Malek Ben Khalifa || KU Leuven || Tuesday, April-05-2022 || 11:00 || Zoom || Inelastic scattering of interstellar Methyl isocyanide (CH3NC) by Helium : Cross-sections and rate coefficients for A− and E−CH3NC-He
|-
| Gijs Schaftenaar || TCC || Tuesday, March-29-2022 || 11:00 || Zoom || tba
|-
| Erwan Privat || TCC || Tuesday, March-22-2022 || 11:00 || Zoom || tba
|-
| Marijn Man || TCC || Tuesday, March-8-2022 || 11:00 || Zoom || tba
|-
| Prof. Herma Cuppen || TCC || Tuesday, February-22-2022 || 11:00 || Zoom || tba
|-
| Alberto Pérez de Alba Ortíz || Utrecht || Tuesday, February-15-2022 || 11:00 || Zoom || Traversing the free-energy pathways of intricate biomolecular processes
|-
| Etienne Walraven || TCC || Tuesday, February-8-2022 || 11:00 || Zoom || Nuclear tunneling events in low-temperature glasses
|-
| Ad van der Avoird || TCC || Tuesday, February-1-2022 || 11:00 || Zoom || The ammonia dimer story
|-
| Bernadette Mohr || UvA || Tuesday, December-14-2021 || 11:00 || Zoom || Rational discovery of cardiolipin-selective small molecules by coarse-grained high-throughput simulations
|-
| Saba Ghasemlou || TCC || Tuesday, November-23-2021 || 11:00 || Zoom || tba
|-
| Maximilian Menger || Groningen || Tuesday, November-16-2021 || 11:00 || Zoom || Non-adiabatic Molecular Dynamics: A data-driven approach
|-
| Prof. Herma Cuppen || TCC || Tuesday, November-02-2021 || 11:00 || Zoom || Energy dissipation and restructuring in interstellar ice
|-
| Jesús Pérez Ríos || Fritz Haber || Tuesday, October-26-2021 || 11:00 || Zoom || Few-body processes in atom-ion hybrid systems
|-
| Dipanshu Kumar || TCC || Tuesday, October-19-2021 || 11:00 || Zoom || Energy transfer in formaldehyde-graphene collision
|-
| Alice Cuzzocrea || Twente || Tuesday, October-05-2021 || 11:00 || Zoom || Modeling photo-excitations with quantum Monte Carlo
|-
| Prof. Gerrit Groenenboom || TCC || Tuesday, September-28-2021 || 11:00 || Zoom || Anharmonic vibrations
|-
| Caroline Stadler || TCC || Tuesday, July-27-2021 || 11:00 || Zoom || The gas-grain modelling of the chemical evolution of molecular clouds as a function of metallicity
|-
| Flavio Siro Brigiano || VU Brussel || Tuesday, July-22-2021 || 11:00 || Zoom || Reactivity at aqueous interfaces by enhanced sampling MD simulations
|-
| MSc Saba Ghasemlou || TCC || Tuesday, July-13-2021 || 11:00 || Zoom || Simulation of the phase transition in DL-methionine
|-
| Erwan Privat || TCC || Tuesday, July-06-2021 || 11:00 || Zoom || Quantum dynamics of the oxygen isotopic exchange: lifetimes of metastable states of the ozone intermediate complex
|-
| Fabian Berger || HU Berlin || Tuesday, June-29-2021 || 11:00 || Zoom || MD Simulations with Chemical Accuracy - Adsorption in Zeolites
|-
| Daria Galimberti || TCC || Tuesday, June-22-2021 || 11:00 || Zoom || Vibrational specrtra from MD simulations: strengths and weaknesses
|-
| Lieke Geessinck || TCC || Tuesday, June-15-2021 || 11:00 || Zoom || Potential energy surfaces of the tagged Renner Teller ion C2H+
|-
| Mattew D. Frye || Durham University || Tuesday, June-08-2021 || 11:00 || Zoom || tba
|-
| Prof. Herma Cuppen || TCC || Tuesday, June-01-2021 || 11:00 || Zoom || tba
|-
| MSc Kim Steenbakkers || FELIX+TCC || Tuesday, May-25-2021 || 11:00 || Zoom || Elucidation of Renner-Teller and spin-orbit splitting patterns for Ne-C2H+ weakly bound complex
|-
|}

== History, 2011-2016 ==
[http://www.theochem.ru.nl/meeting.html Meetings 2011-2016]

Groupmeeting

2024-11-19T12:42:57Z

Gerritg: /* Schedule */

== Schedule ==

12.45 -- 13.30 on Mondays

* XXXX.XXX, 26 Nov, Dipanshu Kumar, Thomas Thévenet (Sorbonne, Paris), 12.30!!
* HG00.308, 02 Dec, ''No talk - NWO Chains''
* HG00.308, 09 Dec, Tom Speelman
* HG00.308, 16 Dec, Joseph Salaris

== Group meeting schedule Theoretical and Computational Chemistry ==

{| class="wikitable"
! Name !! from !! date !! time !! location || title
|-
| Hubert Jozwiak || Torun || Monday, Nov-18-2024 || 12:45 || HG00.308 || Collisions of simple molecules for fundamental studies
|-
| Carlo Saporiti || Milan || Monday, Nov-11-2024 || 12:45 || HG00.308
|-
| Hannes Jónsson || Iceland || Tuesday, Nov-05-2024 || 13:30 || Mercator 3
|-
| Etienne Walraven || TCC || Monday, Sep-30-2024 || 12:45 || HG00.308 || Colliding Ammonia: a dipole-dipole story, Or is it...?
|-
| Gilles de Wijs || TCC || Monday, Sep-23-2024 || 12:45 || HG00.308 ||
|-
| Nikhila Chandran || TCC || Monday, Sep-16-2024 || 12:45 || HG00.308 || Collision induced absorption spectra for interacting pairs of heteroatoms
|-
| Roel van de Ven || TCC || Thursday, Sep-05-2024 || 11:00 || Transitorium 1.018 || Finding a needle in a needlestack: Leveraging vibrational spectra and machine learning to guide conformational search
|-
| Tobias Dijkhuis || TCC || Thursday, July-04-2024 || 11:00 || HG || Accurate and Efficient Crystal Structure Prediction using Bayesian Optimization
|-
| Gilles de Wijs || TCC || Thursday, June-27-2024 || 11:00 || HG01.029 ||
|-
| Dipanshu Kumar || TCC || Thursday, June-20-2024 || 11:00 || HG01.029 || The fate of the hesitating proton: Ethanol Adsorption in H-MFI
|-
| Ad van der Avoird || TCC || Thursday, June-13-2024 || 11:00 || HG01.029 || Para-ortho H2 conversion by collisions with O2 and NO
|-
| Joseph Salaris || TCC || Thursday, June-06-2024 || 11:00 || HG00.065 || Project update: development of grid KMC model
|-
| Jesse Voorhorst || Deventer || Thursday, May-23-2024 || 11:00 || HG00.065 ||
|-
| Tom Speelman || TCC || Thursday, May-16-2024 || 11:00 || HG00.065 || Spin-Orbit Coupled Calculation of NMR Shieldings
|-
| Marlene Bosquez || Budapest || Thursday, April-25-2024 || 11:00 || HG00.065 || Raman spectroscopy of thymine and uracil
|-
| Tijs Karman || RU || Thursday, April-18-2024 || 11:00 || HG00.304 || BEC of dipolar molecules
|-
| Jasper v/d Kraats || TU/e || Thursday, April-11-2024 || 11:00 || HG00.304 || Non-equilibrium correlation dynamics in the unitary Bose gas
|-
| Etienne Walraven || TCC || Tuesday, April-02-2024 || 11:00 || HG00.023 || Ultracold molecules: how not to lose them -- A step towards larger molecular quantum computers
|-
| Herma Cuppen || TCC || Tuesday, March-26-2024 || 11:00 || HG01.029 ||
|-
| Yuly Chamorro Mena || Groningen || Tuesday, March-19-2024 || 11:00 || HG01.029 ||
|-
| Roel van de Ven || TCC || Tuesday, March-05-2024 || 11:00 || HG01.029 || Building blocks for accelerating conformational search using vibrational spectra and machine learning
|-
| Etienne Walraven || TCC || Tuesday, February-20-2024 || 11:00 || HG01.029 || Rotational Repulsion: Rotational state dependence of interactions between polar molecules
|-
| Hashem Jabor || TCC || Tuesday, February-13-2024 || 11:00 || HG00.308 ||
|-
| Sasha Kiuberis || TCC || Tuesday, February-06-2024 || 11:00 || HG00.308 ||
|-
| Joseph Salaris || TCC || Tuesday, December-12-2023 || 11:00 || Mercator 3, 03.057 || ERS Ice Age modeling project
|-
| Zeno van den Heuvel || TCC || Tuesday, December-05-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Kevin Pérez || TCC || Tuesday, November-21-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Nikhila Chandran || TCC || Tuesday, November-14-2023 || 11:00 || Mercator 3, 03.057 || Comprehensive calculation of collision induced absorption spectra for HITRAN database
|-
| Tobias Dijkhuis || TCC || Tuesday, November-07-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Dian Schrauwen || TCC || Tuesday, October-31-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Dipanshu Kumar || TCC || Tuesday, October-24-2023 || 11:00 || Mercator 3, 03.057 || Revealing the unique role of water in the formation of benzothiazoles
|-
| Marijn Man || TCC || Tuesday, October-03-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Tom Speelman || TCC || Tuesday, July-04-2023 || 11:00 || HG00.506 || Double-edged approach to Ab Initio Solid-state NMR Shieldings
|-
| Dian Schrauwen || TCC || Tuesday, June-20-2023 || 11:00 || HG00.506 || On-resonance infrared irradiation of interstellar ice analogues
|-
| Gerrit C. Groenenboom || TCC || Tuesday, June-13-2023 || 11:00 || HG00.506 || Diabatic states for CCH+
|-
| Kevin Perez Alvarez || Groningen || MONDAY, June-12-2023 || 13:30 || HG02.032 || Radiative Association of Diatomic Molecules: in the Interstellar Medium
|-
| Roel van de Ven || TCC || Tuesday, June-06-2023 || 11:00 || HG00.506 || Building blocks for accelerating conformational search using vibrational spectra
|-
| Joseph Salaris || TCC || Tuesday, May-30-2023 || 11:00 || HG00.310 || Kinetic Monte Carlo (KMC) simulation of interstellar ice layers
|-
| Brian Ferrari || Leiden || Tuesday, May-23-2023 || 11:00 || HG00.303 || Floating in Space: How to Treat the Weak Interaction between CO Molecules in Interstellar Ices
|-
| Bernd Ensing || UvA || Wednesday, May-17-2023 || 10:15 || HG00.514 || Chemical data science entering the fifth paradigm of scientific discoveryspectroscopy in thermotropic Liquid Crystals
|-
| Balakrishnan Naduvalath || University of Nevada || Monday, May-15-2023 || 11:00 || HG00.303 || Chemistry in the Extreme Quantum Regime
|-
| Laura Cattaneo || Max-Planck-Institut,Heidelberg || Thursday, May-11-2023 || 16:30 || HG00.310 || THz spectroscopy in thermotropic Liquid Crystals
|-
| Daniel Stuefer || TCC || Tuesday, May-9-2023 || 11:00 || HG00.506 ||
|-
| Etienne Walraven || TCC || Tuesday, April-11-2023 || 11:00 || HG00.506 || How to become the chosen one: Deterministic tweezer loading of ultracold molecules
|-
| Dipanshu Kumar || TCC || Tuesday, March-21-2023 || 11:00 || HG02.028 || Hybrid QM:QM methods for adsorption of ethanol in H-MFI
|-
| Jacqueline Zeitler || TCC || Tuesday, March-14-2023 || 11:00 || HG02.028 || tba
|-
| Kim Steenbakkers || TCC || Tuesday, March-7-2023 || 11:00 || HG02.028 || The rare-gas effect on Renner-Teller molecules
|-
| Tijs Karman || TCC || Tuesday, February-28-2023 || 11:00 || HG02.028 || Thermalization
|-
| Ad van der Avoird || TCC || Tuesday, February-14-2023 || 11:00 || HG02.028 || Rovibrational transition rates in molecular collisions for astrophysical modeling
|-
| Gilles de Wijs || TCC || Tuesday, February-07-2023 || 11:00 || HG02.028 || Progress report on GIPAW NMR shielding with spin-orbit
|-
| Aleksandra Kiuberis || Groningen || Thursday, December-08-2022 || 11:00 || Zoom || Theoretical study of exotic molecules
|-
| Dipanshu Kumar || TCC || Thursday, November-24-2022 || 11:00 || HG00.506 || Understanding the mechanism of water catalyzed reactions of 2-Methylbenzothiazole using metadynamics
|-
| Amjad Sharafeddien || TCC || Thursday, November-17-2022 || 11:00 || HG00.506 || Field control of molecular collisions
|-
| Ahmad Adam || Wuppertal || Thursday, November-10-2022 || 11:00 || zoom || The Internal Motion of a Free Radical: A Variational Approach
|-
| Nicolo' Villa || Polimi Milano || Thursday, November-03-2022 || 11:00 || HG00.506 || Modelling the adsorption of organic friction modifiers on steel surfaces
|-
| Roel van de Ven || TCC || Thursday, October-27-2022 || 11:00 || HG00.506 || Accelerating the conformational search by combining neural networks and vibrational spectroscopy
|-
| Kim Steenbakkers || FELIX+TCC || Thursday, October-20-2022 || 11:00 || HG00.506 || Probing covalent binding of noble gases: Proof of principle study with ArOH+
|-
| Carlos Rocha || Leiden || Thursday, October-06-2022 || 11:00 || HG00.506 and Zoom || Potential energy surfaces of astrochemically relevant molecules: a short story in several acts
|-
| Tom Speelman || TCC || Thursday, September-29-2022 || 11:00 || HG00.506 || Molecular Dynamics of CO2, H2O and H2 in Mg-MOF74
|-
| Marijn Man|| TCC || Thursday, September-1-2022 || 11:00 || HG03.085 and Zoom || Practice for CHAINS -- short talk
|-
| Jop Wolffs || TCC || Tuesday, July-12-2022 || 15:00 || HG03.054 and Zoom || A DFT study of the magneto-elastic and magnetocaloric properties of new candidate materials for room temperature refrigeration
|-
| Gilles A. de Wijs || TCC || Tuesday, July-05-2022 || 11:00 || HG02.053 and Zoom || Developments concerning NMR parameters: testing and application
|-
| Lele Fang || TCC || Tuesday, June-28-2022 || 11:00 || HG02.053 and Zoom || Investigation of anion mobility in YOH with computational first-principles methods
|-
| Daria Galimberti || TCC || Tuesday, June-21-2022 || 11:00 || HG03.085 and Zoom || Vibrational Circular Dichroism from DFT-MD simulations
|-
| Bas van Beek || VU || Tuesday, June-14-2022 || 11:00 || Zoom || CAT: A Compound Attachment Tool for the construction of composite organic-inorganic chemical species
|-
| Dipanshu Kumar || TCC || Tuesday, June-07-2022 || 11:00 || HG03.085 and Zoom || Hybrid QM:QM methods for adsorption of ethanol in H-MFI
|-
| Prof. Gerrit Groenenboom || TCC || Tuesday, May-31-2022 || 11:00 || HG03.085 and Zoom || Computing intensities in Renner-Teller spectra
|-
| Pascal Vermeeren || VU || Tuesday, May-24-2022 || 11:00 || Zoom || Iminium Catalysis and the Story of Asynchronicity
|-
| Tijs Karman || TCC || Tuesday, May-10-2022 || 11:00 || HG03.085 and zoom || Improv
|-
| Bauke Smits || Leiden || Tuesday, April-26-2022 || 11:00 || Zoom || Accurate Description of the Quantum Dynamical Surface Temperature Effects on the Dissociative Chemisorption of H2 from Cu(111)
|-
| Malek Ben Khalifa || KU Leuven || Tuesday, April-05-2022 || 11:00 || Zoom || Inelastic scattering of interstellar Methyl isocyanide (CH3NC) by Helium : Cross-sections and rate coefficients for A− and E−CH3NC-He
|-
| Gijs Schaftenaar || TCC || Tuesday, March-29-2022 || 11:00 || Zoom || tba
|-
| Erwan Privat || TCC || Tuesday, March-22-2022 || 11:00 || Zoom || tba
|-
| Marijn Man || TCC || Tuesday, March-8-2022 || 11:00 || Zoom || tba
|-
| Prof. Herma Cuppen || TCC || Tuesday, February-22-2022 || 11:00 || Zoom || tba
|-
| Alberto Pérez de Alba Ortíz || Utrecht || Tuesday, February-15-2022 || 11:00 || Zoom || Traversing the free-energy pathways of intricate biomolecular processes
|-
| Etienne Walraven || TCC || Tuesday, February-8-2022 || 11:00 || Zoom || Nuclear tunneling events in low-temperature glasses
|-
| Ad van der Avoird || TCC || Tuesday, February-1-2022 || 11:00 || Zoom || The ammonia dimer story
|-
| Bernadette Mohr || UvA || Tuesday, December-14-2021 || 11:00 || Zoom || Rational discovery of cardiolipin-selective small molecules by coarse-grained high-throughput simulations
|-
| Saba Ghasemlou || TCC || Tuesday, November-23-2021 || 11:00 || Zoom || tba
|-
| Maximilian Menger || Groningen || Tuesday, November-16-2021 || 11:00 || Zoom || Non-adiabatic Molecular Dynamics: A data-driven approach
|-
| Prof. Herma Cuppen || TCC || Tuesday, November-02-2021 || 11:00 || Zoom || Energy dissipation and restructuring in interstellar ice
|-
| Jesús Pérez Ríos || Fritz Haber || Tuesday, October-26-2021 || 11:00 || Zoom || Few-body processes in atom-ion hybrid systems
|-
| Dipanshu Kumar || TCC || Tuesday, October-19-2021 || 11:00 || Zoom || Energy transfer in formaldehyde-graphene collision
|-
| Alice Cuzzocrea || Twente || Tuesday, October-05-2021 || 11:00 || Zoom || Modeling photo-excitations with quantum Monte Carlo
|-
| Prof. Gerrit Groenenboom || TCC || Tuesday, September-28-2021 || 11:00 || Zoom || Anharmonic vibrations
|-
| Caroline Stadler || TCC || Tuesday, July-27-2021 || 11:00 || Zoom || The gas-grain modelling of the chemical evolution of molecular clouds as a function of metallicity
|-
| Flavio Siro Brigiano || VU Brussel || Tuesday, July-22-2021 || 11:00 || Zoom || Reactivity at aqueous interfaces by enhanced sampling MD simulations
|-
| MSc Saba Ghasemlou || TCC || Tuesday, July-13-2021 || 11:00 || Zoom || Simulation of the phase transition in DL-methionine
|-
| Erwan Privat || TCC || Tuesday, July-06-2021 || 11:00 || Zoom || Quantum dynamics of the oxygen isotopic exchange: lifetimes of metastable states of the ozone intermediate complex
|-
| Fabian Berger || HU Berlin || Tuesday, June-29-2021 || 11:00 || Zoom || MD Simulations with Chemical Accuracy - Adsorption in Zeolites
|-
| Daria Galimberti || TCC || Tuesday, June-22-2021 || 11:00 || Zoom || Vibrational specrtra from MD simulations: strengths and weaknesses
|-
| Lieke Geessinck || TCC || Tuesday, June-15-2021 || 11:00 || Zoom || Potential energy surfaces of the tagged Renner Teller ion C2H+
|-
| Mattew D. Frye || Durham University || Tuesday, June-08-2021 || 11:00 || Zoom || tba
|-
| Prof. Herma Cuppen || TCC || Tuesday, June-01-2021 || 11:00 || Zoom || tba
|-
| MSc Kim Steenbakkers || FELIX+TCC || Tuesday, May-25-2021 || 11:00 || Zoom || Elucidation of Renner-Teller and spin-orbit splitting patterns for Ne-C2H+ weakly bound complex
|-
|}

== History, 2011-2016 ==
[http://www.theochem.ru.nl/meeting.html Meetings 2011-2016]

Groupmeeting

2024-11-18T14:24:17Z

Gerritg: /* Group meeting schedule Theoretical and Computational Chemistry */

== Schedule ==

12.45 -- 13.30 on Mondays

* HG00.308, 18 Nov, Hubert Jóźwiak (Torun, Poland) Collisions of simple molecules for fundamental studies
* Mercator 3, 05 Nov, Hannes Jónsson, 13.30!!
* HG00.308, 11 Nov, Carlo, Milan
* XXXX.XXX, 26 Nov, Dipanshu Kumar, Thomas Thévenet (Sorbonne, Paris), 12.30!!
* HG00.308, 02 Dec, ''No talk - NWO Chains''
* HG00.308, 09 Dec, Tom Speelman
* HG00.308, 16 Dec, Joseph Salaris

== Group meeting schedule Theoretical and Computational Chemistry ==

{| class="wikitable"
! Name !! from !! date !! time !! location || title
|-
| Hubert Jozwiak || Torun || Monday, Nov-18-2024 || 12:45 || HG00.308 || Collisions of simple molecules for fundamental studies
|-
| Carlo Saporiti || Milan || Monday, Nov-11-2024 || 12:45 || HG00.308
|-
| Hannes Jónsson || Iceland || Tuesday, Nov-05-2024 || 13:30 || Mercator 3
|-
| Etienne Walraven || TCC || Monday, Sep-30-2024 || 12:45 || HG00.308 || Colliding Ammonia: a dipole-dipole story, Or is it...?
|-
| Gilles de Wijs || TCC || Monday, Sep-23-2024 || 12:45 || HG00.308 ||
|-
| Nikhila Chandran || TCC || Monday, Sep-16-2024 || 12:45 || HG00.308 || Collision induced absorption spectra for interacting pairs of heteroatoms
|-
| Roel van de Ven || TCC || Thursday, Sep-05-2024 || 11:00 || Transitorium 1.018 || Finding a needle in a needlestack: Leveraging vibrational spectra and machine learning to guide conformational search
|-
| Tobias Dijkhuis || TCC || Thursday, July-04-2024 || 11:00 || HG || Accurate and Efficient Crystal Structure Prediction using Bayesian Optimization
|-
| Gilles de Wijs || TCC || Thursday, June-27-2024 || 11:00 || HG01.029 ||
|-
| Dipanshu Kumar || TCC || Thursday, June-20-2024 || 11:00 || HG01.029 || The fate of the hesitating proton: Ethanol Adsorption in H-MFI
|-
| Ad van der Avoird || TCC || Thursday, June-13-2024 || 11:00 || HG01.029 || Para-ortho H2 conversion by collisions with O2 and NO
|-
| Joseph Salaris || TCC || Thursday, June-06-2024 || 11:00 || HG00.065 || Project update: development of grid KMC model
|-
| Jesse Voorhorst || Deventer || Thursday, May-23-2024 || 11:00 || HG00.065 ||
|-
| Tom Speelman || TCC || Thursday, May-16-2024 || 11:00 || HG00.065 || Spin-Orbit Coupled Calculation of NMR Shieldings
|-
| Marlene Bosquez || Budapest || Thursday, April-25-2024 || 11:00 || HG00.065 || Raman spectroscopy of thymine and uracil
|-
| Tijs Karman || RU || Thursday, April-18-2024 || 11:00 || HG00.304 || BEC of dipolar molecules
|-
| Jasper v/d Kraats || TU/e || Thursday, April-11-2024 || 11:00 || HG00.304 || Non-equilibrium correlation dynamics in the unitary Bose gas
|-
| Etienne Walraven || TCC || Tuesday, April-02-2024 || 11:00 || HG00.023 || Ultracold molecules: how not to lose them -- A step towards larger molecular quantum computers
|-
| Herma Cuppen || TCC || Tuesday, March-26-2024 || 11:00 || HG01.029 ||
|-
| Yuly Chamorro Mena || Groningen || Tuesday, March-19-2024 || 11:00 || HG01.029 ||
|-
| Roel van de Ven || TCC || Tuesday, March-05-2024 || 11:00 || HG01.029 || Building blocks for accelerating conformational search using vibrational spectra and machine learning
|-
| Etienne Walraven || TCC || Tuesday, February-20-2024 || 11:00 || HG01.029 || Rotational Repulsion: Rotational state dependence of interactions between polar molecules
|-
| Hashem Jabor || TCC || Tuesday, February-13-2024 || 11:00 || HG00.308 ||
|-
| Sasha Kiuberis || TCC || Tuesday, February-06-2024 || 11:00 || HG00.308 ||
|-
| Joseph Salaris || TCC || Tuesday, December-12-2023 || 11:00 || Mercator 3, 03.057 || ERS Ice Age modeling project
|-
| Zeno van den Heuvel || TCC || Tuesday, December-05-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Kevin Pérez || TCC || Tuesday, November-21-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Nikhila Chandran || TCC || Tuesday, November-14-2023 || 11:00 || Mercator 3, 03.057 || Comprehensive calculation of collision induced absorption spectra for HITRAN database
|-
| Tobias Dijkhuis || TCC || Tuesday, November-07-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Dian Schrauwen || TCC || Tuesday, October-31-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Dipanshu Kumar || TCC || Tuesday, October-24-2023 || 11:00 || Mercator 3, 03.057 || Revealing the unique role of water in the formation of benzothiazoles
|-
| Marijn Man || TCC || Tuesday, October-03-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Tom Speelman || TCC || Tuesday, July-04-2023 || 11:00 || HG00.506 || Double-edged approach to Ab Initio Solid-state NMR Shieldings
|-
| Dian Schrauwen || TCC || Tuesday, June-20-2023 || 11:00 || HG00.506 || On-resonance infrared irradiation of interstellar ice analogues
|-
| Gerrit C. Groenenboom || TCC || Tuesday, June-13-2023 || 11:00 || HG00.506 || Diabatic states for CCH+
|-
| Kevin Perez Alvarez || Groningen || MONDAY, June-12-2023 || 13:30 || HG02.032 || Radiative Association of Diatomic Molecules: in the Interstellar Medium
|-
| Roel van de Ven || TCC || Tuesday, June-06-2023 || 11:00 || HG00.506 || Building blocks for accelerating conformational search using vibrational spectra
|-
| Joseph Salaris || TCC || Tuesday, May-30-2023 || 11:00 || HG00.310 || Kinetic Monte Carlo (KMC) simulation of interstellar ice layers
|-
| Brian Ferrari || Leiden || Tuesday, May-23-2023 || 11:00 || HG00.303 || Floating in Space: How to Treat the Weak Interaction between CO Molecules in Interstellar Ices
|-
| Bernd Ensing || UvA || Wednesday, May-17-2023 || 10:15 || HG00.514 || Chemical data science entering the fifth paradigm of scientific discoveryspectroscopy in thermotropic Liquid Crystals
|-
| Balakrishnan Naduvalath || University of Nevada || Monday, May-15-2023 || 11:00 || HG00.303 || Chemistry in the Extreme Quantum Regime
|-
| Laura Cattaneo || Max-Planck-Institut,Heidelberg || Thursday, May-11-2023 || 16:30 || HG00.310 || THz spectroscopy in thermotropic Liquid Crystals
|-
| Daniel Stuefer || TCC || Tuesday, May-9-2023 || 11:00 || HG00.506 ||
|-
| Etienne Walraven || TCC || Tuesday, April-11-2023 || 11:00 || HG00.506 || How to become the chosen one: Deterministic tweezer loading of ultracold molecules
|-
| Dipanshu Kumar || TCC || Tuesday, March-21-2023 || 11:00 || HG02.028 || Hybrid QM:QM methods for adsorption of ethanol in H-MFI
|-
| Jacqueline Zeitler || TCC || Tuesday, March-14-2023 || 11:00 || HG02.028 || tba
|-
| Kim Steenbakkers || TCC || Tuesday, March-7-2023 || 11:00 || HG02.028 || The rare-gas effect on Renner-Teller molecules
|-
| Tijs Karman || TCC || Tuesday, February-28-2023 || 11:00 || HG02.028 || Thermalization
|-
| Ad van der Avoird || TCC || Tuesday, February-14-2023 || 11:00 || HG02.028 || Rovibrational transition rates in molecular collisions for astrophysical modeling
|-
| Gilles de Wijs || TCC || Tuesday, February-07-2023 || 11:00 || HG02.028 || Progress report on GIPAW NMR shielding with spin-orbit
|-
| Aleksandra Kiuberis || Groningen || Thursday, December-08-2022 || 11:00 || Zoom || Theoretical study of exotic molecules
|-
| Dipanshu Kumar || TCC || Thursday, November-24-2022 || 11:00 || HG00.506 || Understanding the mechanism of water catalyzed reactions of 2-Methylbenzothiazole using metadynamics
|-
| Amjad Sharafeddien || TCC || Thursday, November-17-2022 || 11:00 || HG00.506 || Field control of molecular collisions
|-
| Ahmad Adam || Wuppertal || Thursday, November-10-2022 || 11:00 || zoom || The Internal Motion of a Free Radical: A Variational Approach
|-
| Nicolo' Villa || Polimi Milano || Thursday, November-03-2022 || 11:00 || HG00.506 || Modelling the adsorption of organic friction modifiers on steel surfaces
|-
| Roel van de Ven || TCC || Thursday, October-27-2022 || 11:00 || HG00.506 || Accelerating the conformational search by combining neural networks and vibrational spectroscopy
|-
| Kim Steenbakkers || FELIX+TCC || Thursday, October-20-2022 || 11:00 || HG00.506 || Probing covalent binding of noble gases: Proof of principle study with ArOH+
|-
| Carlos Rocha || Leiden || Thursday, October-06-2022 || 11:00 || HG00.506 and Zoom || Potential energy surfaces of astrochemically relevant molecules: a short story in several acts
|-
| Tom Speelman || TCC || Thursday, September-29-2022 || 11:00 || HG00.506 || Molecular Dynamics of CO2, H2O and H2 in Mg-MOF74
|-
| Marijn Man|| TCC || Thursday, September-1-2022 || 11:00 || HG03.085 and Zoom || Practice for CHAINS -- short talk
|-
| Jop Wolffs || TCC || Tuesday, July-12-2022 || 15:00 || HG03.054 and Zoom || A DFT study of the magneto-elastic and magnetocaloric properties of new candidate materials for room temperature refrigeration
|-
| Gilles A. de Wijs || TCC || Tuesday, July-05-2022 || 11:00 || HG02.053 and Zoom || Developments concerning NMR parameters: testing and application
|-
| Lele Fang || TCC || Tuesday, June-28-2022 || 11:00 || HG02.053 and Zoom || Investigation of anion mobility in YOH with computational first-principles methods
|-
| Daria Galimberti || TCC || Tuesday, June-21-2022 || 11:00 || HG03.085 and Zoom || Vibrational Circular Dichroism from DFT-MD simulations
|-
| Bas van Beek || VU || Tuesday, June-14-2022 || 11:00 || Zoom || CAT: A Compound Attachment Tool for the construction of composite organic-inorganic chemical species
|-
| Dipanshu Kumar || TCC || Tuesday, June-07-2022 || 11:00 || HG03.085 and Zoom || Hybrid QM:QM methods for adsorption of ethanol in H-MFI
|-
| Prof. Gerrit Groenenboom || TCC || Tuesday, May-31-2022 || 11:00 || HG03.085 and Zoom || Computing intensities in Renner-Teller spectra
|-
| Pascal Vermeeren || VU || Tuesday, May-24-2022 || 11:00 || Zoom || Iminium Catalysis and the Story of Asynchronicity
|-
| Tijs Karman || TCC || Tuesday, May-10-2022 || 11:00 || HG03.085 and zoom || Improv
|-
| Bauke Smits || Leiden || Tuesday, April-26-2022 || 11:00 || Zoom || Accurate Description of the Quantum Dynamical Surface Temperature Effects on the Dissociative Chemisorption of H2 from Cu(111)
|-
| Malek Ben Khalifa || KU Leuven || Tuesday, April-05-2022 || 11:00 || Zoom || Inelastic scattering of interstellar Methyl isocyanide (CH3NC) by Helium : Cross-sections and rate coefficients for A− and E−CH3NC-He
|-
| Gijs Schaftenaar || TCC || Tuesday, March-29-2022 || 11:00 || Zoom || tba
|-
| Erwan Privat || TCC || Tuesday, March-22-2022 || 11:00 || Zoom || tba
|-
| Marijn Man || TCC || Tuesday, March-8-2022 || 11:00 || Zoom || tba
|-
| Prof. Herma Cuppen || TCC || Tuesday, February-22-2022 || 11:00 || Zoom || tba
|-
| Alberto Pérez de Alba Ortíz || Utrecht || Tuesday, February-15-2022 || 11:00 || Zoom || Traversing the free-energy pathways of intricate biomolecular processes
|-
| Etienne Walraven || TCC || Tuesday, February-8-2022 || 11:00 || Zoom || Nuclear tunneling events in low-temperature glasses
|-
| Ad van der Avoird || TCC || Tuesday, February-1-2022 || 11:00 || Zoom || The ammonia dimer story
|-
| Bernadette Mohr || UvA || Tuesday, December-14-2021 || 11:00 || Zoom || Rational discovery of cardiolipin-selective small molecules by coarse-grained high-throughput simulations
|-
| Saba Ghasemlou || TCC || Tuesday, November-23-2021 || 11:00 || Zoom || tba
|-
| Maximilian Menger || Groningen || Tuesday, November-16-2021 || 11:00 || Zoom || Non-adiabatic Molecular Dynamics: A data-driven approach
|-
| Prof. Herma Cuppen || TCC || Tuesday, November-02-2021 || 11:00 || Zoom || Energy dissipation and restructuring in interstellar ice
|-
| Jesús Pérez Ríos || Fritz Haber || Tuesday, October-26-2021 || 11:00 || Zoom || Few-body processes in atom-ion hybrid systems
|-
| Dipanshu Kumar || TCC || Tuesday, October-19-2021 || 11:00 || Zoom || Energy transfer in formaldehyde-graphene collision
|-
| Alice Cuzzocrea || Twente || Tuesday, October-05-2021 || 11:00 || Zoom || Modeling photo-excitations with quantum Monte Carlo
|-
| Prof. Gerrit Groenenboom || TCC || Tuesday, September-28-2021 || 11:00 || Zoom || Anharmonic vibrations
|-
| Caroline Stadler || TCC || Tuesday, July-27-2021 || 11:00 || Zoom || The gas-grain modelling of the chemical evolution of molecular clouds as a function of metallicity
|-
| Flavio Siro Brigiano || VU Brussel || Tuesday, July-22-2021 || 11:00 || Zoom || Reactivity at aqueous interfaces by enhanced sampling MD simulations
|-
| MSc Saba Ghasemlou || TCC || Tuesday, July-13-2021 || 11:00 || Zoom || Simulation of the phase transition in DL-methionine
|-
| Erwan Privat || TCC || Tuesday, July-06-2021 || 11:00 || Zoom || Quantum dynamics of the oxygen isotopic exchange: lifetimes of metastable states of the ozone intermediate complex
|-
| Fabian Berger || HU Berlin || Tuesday, June-29-2021 || 11:00 || Zoom || MD Simulations with Chemical Accuracy - Adsorption in Zeolites
|-
| Daria Galimberti || TCC || Tuesday, June-22-2021 || 11:00 || Zoom || Vibrational specrtra from MD simulations: strengths and weaknesses
|-
| Lieke Geessinck || TCC || Tuesday, June-15-2021 || 11:00 || Zoom || Potential energy surfaces of the tagged Renner Teller ion C2H+
|-
| Mattew D. Frye || Durham University || Tuesday, June-08-2021 || 11:00 || Zoom || tba
|-
| Prof. Herma Cuppen || TCC || Tuesday, June-01-2021 || 11:00 || Zoom || tba
|-
| MSc Kim Steenbakkers || FELIX+TCC || Tuesday, May-25-2021 || 11:00 || Zoom || Elucidation of Renner-Teller and spin-orbit splitting patterns for Ne-C2H+ weakly bound complex
|-
|}

== History, 2011-2016 ==
[http://www.theochem.ru.nl/meeting.html Meetings 2011-2016]

Groupmeeting

2024-11-18T14:22:09Z

Gerritg: /* Group meeting schedule Theoretical and Computational Chemistry */

== Schedule ==

12.45 -- 13.30 on Mondays

* HG00.308, 18 Nov, Hubert Jóźwiak (Torun, Poland) Collisions of simple molecules for fundamental studies
* Mercator 3, 05 Nov, Hannes Jónsson, 13.30!!
* HG00.308, 11 Nov, Carlo, Milan
* XXXX.XXX, 26 Nov, Dipanshu Kumar, Thomas Thévenet (Sorbonne, Paris), 12.30!!
* HG00.308, 02 Dec, ''No talk - NWO Chains''
* HG00.308, 09 Dec, Tom Speelman
* HG00.308, 16 Dec, Joseph Salaris

== Group meeting schedule Theoretical and Computational Chemistry ==

{| class="wikitable"
! Name !! from !! date !! time !! location || title
|-
| Hubert Jozwiak || Torun || Monday, Nov-18-2024 || 12:45 || HG00.308 || Collisions of simple molecules for fundamental studies
|-
| Carlo || Milan || Monday, Nov-11-2024 || 12:45 || HG00.308
|-
| Hannes Jónsson || Iceland || Tuesday, Nov-05-2024 || 13:30 || Mercator 3
|-
| Etienne Walraven || TCC || Monday, Sep-30-2024 || 12:45 || HG00.308 || Colliding Ammonia: a dipole-dipole story, Or is it...?
|-
| Gilles de Wijs || TCC || Monday, Sep-23-2024 || 12:45 || HG00.308 ||
|-
| Nikhila Chandran || TCC || Monday, Sep-16-2024 || 12:45 || HG00.308 || Collision induced absorption spectra for interacting pairs of heteroatoms
|-
| Roel van de Ven || TCC || Thursday, Sep-05-2024 || 11:00 || Transitorium 1.018 || Finding a needle in a needlestack: Leveraging vibrational spectra and machine learning to guide conformational search
|-
| Tobias Dijkhuis || TCC || Thursday, July-04-2024 || 11:00 || HG || Accurate and Efficient Crystal Structure Prediction using Bayesian Optimization
|-
| Gilles de Wijs || TCC || Thursday, June-27-2024 || 11:00 || HG01.029 ||
|-
| Dipanshu Kumar || TCC || Thursday, June-20-2024 || 11:00 || HG01.029 || The fate of the hesitating proton: Ethanol Adsorption in H-MFI
|-
| Ad van der Avoird || TCC || Thursday, June-13-2024 || 11:00 || HG01.029 || Para-ortho H2 conversion by collisions with O2 and NO
|-
| Joseph Salaris || TCC || Thursday, June-06-2024 || 11:00 || HG00.065 || Project update: development of grid KMC model
|-
| Jesse Voorhorst || Deventer || Thursday, May-23-2024 || 11:00 || HG00.065 ||
|-
| Tom Speelman || TCC || Thursday, May-16-2024 || 11:00 || HG00.065 || Spin-Orbit Coupled Calculation of NMR Shieldings
|-
| Marlene Bosquez || Budapest || Thursday, April-25-2024 || 11:00 || HG00.065 || Raman spectroscopy of thymine and uracil
|-
| Tijs Karman || RU || Thursday, April-18-2024 || 11:00 || HG00.304 || BEC of dipolar molecules
|-
| Jasper v/d Kraats || TU/e || Thursday, April-11-2024 || 11:00 || HG00.304 || Non-equilibrium correlation dynamics in the unitary Bose gas
|-
| Etienne Walraven || TCC || Tuesday, April-02-2024 || 11:00 || HG00.023 || Ultracold molecules: how not to lose them -- A step towards larger molecular quantum computers
|-
| Herma Cuppen || TCC || Tuesday, March-26-2024 || 11:00 || HG01.029 ||
|-
| Yuly Chamorro Mena || Groningen || Tuesday, March-19-2024 || 11:00 || HG01.029 ||
|-
| Roel van de Ven || TCC || Tuesday, March-05-2024 || 11:00 || HG01.029 || Building blocks for accelerating conformational search using vibrational spectra and machine learning
|-
| Etienne Walraven || TCC || Tuesday, February-20-2024 || 11:00 || HG01.029 || Rotational Repulsion: Rotational state dependence of interactions between polar molecules
|-
| Hashem Jabor || TCC || Tuesday, February-13-2024 || 11:00 || HG00.308 ||
|-
| Sasha Kiuberis || TCC || Tuesday, February-06-2024 || 11:00 || HG00.308 ||
|-
| Joseph Salaris || TCC || Tuesday, December-12-2023 || 11:00 || Mercator 3, 03.057 || ERS Ice Age modeling project
|-
| Zeno van den Heuvel || TCC || Tuesday, December-05-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Kevin Pérez || TCC || Tuesday, November-21-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Nikhila Chandran || TCC || Tuesday, November-14-2023 || 11:00 || Mercator 3, 03.057 || Comprehensive calculation of collision induced absorption spectra for HITRAN database
|-
| Tobias Dijkhuis || TCC || Tuesday, November-07-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Dian Schrauwen || TCC || Tuesday, October-31-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Dipanshu Kumar || TCC || Tuesday, October-24-2023 || 11:00 || Mercator 3, 03.057 || Revealing the unique role of water in the formation of benzothiazoles
|-
| Marijn Man || TCC || Tuesday, October-03-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Tom Speelman || TCC || Tuesday, July-04-2023 || 11:00 || HG00.506 || Double-edged approach to Ab Initio Solid-state NMR Shieldings
|-
| Dian Schrauwen || TCC || Tuesday, June-20-2023 || 11:00 || HG00.506 || On-resonance infrared irradiation of interstellar ice analogues
|-
| Gerrit C. Groenenboom || TCC || Tuesday, June-13-2023 || 11:00 || HG00.506 || Diabatic states for CCH+
|-
| Kevin Perez Alvarez || Groningen || MONDAY, June-12-2023 || 13:30 || HG02.032 || Radiative Association of Diatomic Molecules: in the Interstellar Medium
|-
| Roel van de Ven || TCC || Tuesday, June-06-2023 || 11:00 || HG00.506 || Building blocks for accelerating conformational search using vibrational spectra
|-
| Joseph Salaris || TCC || Tuesday, May-30-2023 || 11:00 || HG00.310 || Kinetic Monte Carlo (KMC) simulation of interstellar ice layers
|-
| Brian Ferrari || Leiden || Tuesday, May-23-2023 || 11:00 || HG00.303 || Floating in Space: How to Treat the Weak Interaction between CO Molecules in Interstellar Ices
|-
| Bernd Ensing || UvA || Wednesday, May-17-2023 || 10:15 || HG00.514 || Chemical data science entering the fifth paradigm of scientific discoveryspectroscopy in thermotropic Liquid Crystals
|-
| Balakrishnan Naduvalath || University of Nevada || Monday, May-15-2023 || 11:00 || HG00.303 || Chemistry in the Extreme Quantum Regime
|-
| Laura Cattaneo || Max-Planck-Institut,Heidelberg || Thursday, May-11-2023 || 16:30 || HG00.310 || THz spectroscopy in thermotropic Liquid Crystals
|-
| Daniel Stuefer || TCC || Tuesday, May-9-2023 || 11:00 || HG00.506 ||
|-
| Etienne Walraven || TCC || Tuesday, April-11-2023 || 11:00 || HG00.506 || How to become the chosen one: Deterministic tweezer loading of ultracold molecules
|-
| Dipanshu Kumar || TCC || Tuesday, March-21-2023 || 11:00 || HG02.028 || Hybrid QM:QM methods for adsorption of ethanol in H-MFI
|-
| Jacqueline Zeitler || TCC || Tuesday, March-14-2023 || 11:00 || HG02.028 || tba
|-
| Kim Steenbakkers || TCC || Tuesday, March-7-2023 || 11:00 || HG02.028 || The rare-gas effect on Renner-Teller molecules
|-
| Tijs Karman || TCC || Tuesday, February-28-2023 || 11:00 || HG02.028 || Thermalization
|-
| Ad van der Avoird || TCC || Tuesday, February-14-2023 || 11:00 || HG02.028 || Rovibrational transition rates in molecular collisions for astrophysical modeling
|-
| Gilles de Wijs || TCC || Tuesday, February-07-2023 || 11:00 || HG02.028 || Progress report on GIPAW NMR shielding with spin-orbit
|-
| Aleksandra Kiuberis || Groningen || Thursday, December-08-2022 || 11:00 || Zoom || Theoretical study of exotic molecules
|-
| Dipanshu Kumar || TCC || Thursday, November-24-2022 || 11:00 || HG00.506 || Understanding the mechanism of water catalyzed reactions of 2-Methylbenzothiazole using metadynamics
|-
| Amjad Sharafeddien || TCC || Thursday, November-17-2022 || 11:00 || HG00.506 || Field control of molecular collisions
|-
| Ahmad Adam || Wuppertal || Thursday, November-10-2022 || 11:00 || zoom || The Internal Motion of a Free Radical: A Variational Approach
|-
| Nicolo' Villa || Polimi Milano || Thursday, November-03-2022 || 11:00 || HG00.506 || Modelling the adsorption of organic friction modifiers on steel surfaces
|-
| Roel van de Ven || TCC || Thursday, October-27-2022 || 11:00 || HG00.506 || Accelerating the conformational search by combining neural networks and vibrational spectroscopy
|-
| Kim Steenbakkers || FELIX+TCC || Thursday, October-20-2022 || 11:00 || HG00.506 || Probing covalent binding of noble gases: Proof of principle study with ArOH+
|-
| Carlos Rocha || Leiden || Thursday, October-06-2022 || 11:00 || HG00.506 and Zoom || Potential energy surfaces of astrochemically relevant molecules: a short story in several acts
|-
| Tom Speelman || TCC || Thursday, September-29-2022 || 11:00 || HG00.506 || Molecular Dynamics of CO2, H2O and H2 in Mg-MOF74
|-
| Marijn Man|| TCC || Thursday, September-1-2022 || 11:00 || HG03.085 and Zoom || Practice for CHAINS -- short talk
|-
| Jop Wolffs || TCC || Tuesday, July-12-2022 || 15:00 || HG03.054 and Zoom || A DFT study of the magneto-elastic and magnetocaloric properties of new candidate materials for room temperature refrigeration
|-
| Gilles A. de Wijs || TCC || Tuesday, July-05-2022 || 11:00 || HG02.053 and Zoom || Developments concerning NMR parameters: testing and application
|-
| Lele Fang || TCC || Tuesday, June-28-2022 || 11:00 || HG02.053 and Zoom || Investigation of anion mobility in YOH with computational first-principles methods
|-
| Daria Galimberti || TCC || Tuesday, June-21-2022 || 11:00 || HG03.085 and Zoom || Vibrational Circular Dichroism from DFT-MD simulations
|-
| Bas van Beek || VU || Tuesday, June-14-2022 || 11:00 || Zoom || CAT: A Compound Attachment Tool for the construction of composite organic-inorganic chemical species
|-
| Dipanshu Kumar || TCC || Tuesday, June-07-2022 || 11:00 || HG03.085 and Zoom || Hybrid QM:QM methods for adsorption of ethanol in H-MFI
|-
| Prof. Gerrit Groenenboom || TCC || Tuesday, May-31-2022 || 11:00 || HG03.085 and Zoom || Computing intensities in Renner-Teller spectra
|-
| Pascal Vermeeren || VU || Tuesday, May-24-2022 || 11:00 || Zoom || Iminium Catalysis and the Story of Asynchronicity
|-
| Tijs Karman || TCC || Tuesday, May-10-2022 || 11:00 || HG03.085 and zoom || Improv
|-
| Bauke Smits || Leiden || Tuesday, April-26-2022 || 11:00 || Zoom || Accurate Description of the Quantum Dynamical Surface Temperature Effects on the Dissociative Chemisorption of H2 from Cu(111)
|-
| Malek Ben Khalifa || KU Leuven || Tuesday, April-05-2022 || 11:00 || Zoom || Inelastic scattering of interstellar Methyl isocyanide (CH3NC) by Helium : Cross-sections and rate coefficients for A− and E−CH3NC-He
|-
| Gijs Schaftenaar || TCC || Tuesday, March-29-2022 || 11:00 || Zoom || tba
|-
| Erwan Privat || TCC || Tuesday, March-22-2022 || 11:00 || Zoom || tba
|-
| Marijn Man || TCC || Tuesday, March-8-2022 || 11:00 || Zoom || tba
|-
| Prof. Herma Cuppen || TCC || Tuesday, February-22-2022 || 11:00 || Zoom || tba
|-
| Alberto Pérez de Alba Ortíz || Utrecht || Tuesday, February-15-2022 || 11:00 || Zoom || Traversing the free-energy pathways of intricate biomolecular processes
|-
| Etienne Walraven || TCC || Tuesday, February-8-2022 || 11:00 || Zoom || Nuclear tunneling events in low-temperature glasses
|-
| Ad van der Avoird || TCC || Tuesday, February-1-2022 || 11:00 || Zoom || The ammonia dimer story
|-
| Bernadette Mohr || UvA || Tuesday, December-14-2021 || 11:00 || Zoom || Rational discovery of cardiolipin-selective small molecules by coarse-grained high-throughput simulations
|-
| Saba Ghasemlou || TCC || Tuesday, November-23-2021 || 11:00 || Zoom || tba
|-
| Maximilian Menger || Groningen || Tuesday, November-16-2021 || 11:00 || Zoom || Non-adiabatic Molecular Dynamics: A data-driven approach
|-
| Prof. Herma Cuppen || TCC || Tuesday, November-02-2021 || 11:00 || Zoom || Energy dissipation and restructuring in interstellar ice
|-
| Jesús Pérez Ríos || Fritz Haber || Tuesday, October-26-2021 || 11:00 || Zoom || Few-body processes in atom-ion hybrid systems
|-
| Dipanshu Kumar || TCC || Tuesday, October-19-2021 || 11:00 || Zoom || Energy transfer in formaldehyde-graphene collision
|-
| Alice Cuzzocrea || Twente || Tuesday, October-05-2021 || 11:00 || Zoom || Modeling photo-excitations with quantum Monte Carlo
|-
| Prof. Gerrit Groenenboom || TCC || Tuesday, September-28-2021 || 11:00 || Zoom || Anharmonic vibrations
|-
| Caroline Stadler || TCC || Tuesday, July-27-2021 || 11:00 || Zoom || The gas-grain modelling of the chemical evolution of molecular clouds as a function of metallicity
|-
| Flavio Siro Brigiano || VU Brussel || Tuesday, July-22-2021 || 11:00 || Zoom || Reactivity at aqueous interfaces by enhanced sampling MD simulations
|-
| MSc Saba Ghasemlou || TCC || Tuesday, July-13-2021 || 11:00 || Zoom || Simulation of the phase transition in DL-methionine
|-
| Erwan Privat || TCC || Tuesday, July-06-2021 || 11:00 || Zoom || Quantum dynamics of the oxygen isotopic exchange: lifetimes of metastable states of the ozone intermediate complex
|-
| Fabian Berger || HU Berlin || Tuesday, June-29-2021 || 11:00 || Zoom || MD Simulations with Chemical Accuracy - Adsorption in Zeolites
|-
| Daria Galimberti || TCC || Tuesday, June-22-2021 || 11:00 || Zoom || Vibrational specrtra from MD simulations: strengths and weaknesses
|-
| Lieke Geessinck || TCC || Tuesday, June-15-2021 || 11:00 || Zoom || Potential energy surfaces of the tagged Renner Teller ion C2H+
|-
| Mattew D. Frye || Durham University || Tuesday, June-08-2021 || 11:00 || Zoom || tba
|-
| Prof. Herma Cuppen || TCC || Tuesday, June-01-2021 || 11:00 || Zoom || tba
|-
| MSc Kim Steenbakkers || FELIX+TCC || Tuesday, May-25-2021 || 11:00 || Zoom || Elucidation of Renner-Teller and spin-orbit splitting patterns for Ne-C2H+ weakly bound complex
|-
|}

== History, 2011-2016 ==
[http://www.theochem.ru.nl/meeting.html Meetings 2011-2016]

Groupmeeting

2024-11-18T14:20:26Z

Gerritg: /* Group meeting schedule Theoretical and Computational Chemistry */

== Schedule ==

12.45 -- 13.30 on Mondays

* HG00.308, 18 Nov, Hubert Jóźwiak (Torun, Poland) Collisions of simple molecules for fundamental studies
* Mercator 3, 05 Nov, Hannes Jónsson, 13.30!!
* HG00.308, 11 Nov, Carlo, Milan
* XXXX.XXX, 26 Nov, Dipanshu Kumar, Thomas Thévenet (Sorbonne, Paris), 12.30!!
* HG00.308, 02 Dec, ''No talk - NWO Chains''
* HG00.308, 09 Dec, Tom Speelman
* HG00.308, 16 Dec, Joseph Salaris

== Group meeting schedule Theoretical and Computational Chemistry ==

{| class="wikitable"
! Name !! from !! date !! time !! location || title
|-
| Hubert Jozwiak || Torun || Monday, Nov-18-2024 || 12:45 || HG00.308 || Collisions of simple molecules for fundamental studies
|-
| Hannes Jónsson || Iceland || Tuesday, Nov-05-2024 || 13:30 || Mercator 3
|-
| Etienne Walraven || TCC || Monday, Sep-30-2024 || 12:45 || HG00.308 || Colliding Ammonia: a dipole-dipole story, Or is it...?
|-
| Gilles de Wijs || TCC || Monday, Sep-23-2024 || 12:45 || HG00.308 ||
|-
| Nikhila Chandran || TCC || Monday, Sep-16-2024 || 12:45 || HG00.308 || Collision induced absorption spectra for interacting pairs of heteroatoms
|-
| Roel van de Ven || TCC || Thursday, Sep-05-2024 || 11:00 || Transitorium 1.018 || Finding a needle in a needlestack: Leveraging vibrational spectra and machine learning to guide conformational search
|-
| Tobias Dijkhuis || TCC || Thursday, July-04-2024 || 11:00 || HG || Accurate and Efficient Crystal Structure Prediction using Bayesian Optimization
|-
| Gilles de Wijs || TCC || Thursday, June-27-2024 || 11:00 || HG01.029 ||
|-
| Dipanshu Kumar || TCC || Thursday, June-20-2024 || 11:00 || HG01.029 || The fate of the hesitating proton: Ethanol Adsorption in H-MFI
|-
| Ad van der Avoird || TCC || Thursday, June-13-2024 || 11:00 || HG01.029 || Para-ortho H2 conversion by collisions with O2 and NO
|-
| Joseph Salaris || TCC || Thursday, June-06-2024 || 11:00 || HG00.065 || Project update: development of grid KMC model
|-
| Jesse Voorhorst || Deventer || Thursday, May-23-2024 || 11:00 || HG00.065 ||
|-
| Tom Speelman || TCC || Thursday, May-16-2024 || 11:00 || HG00.065 || Spin-Orbit Coupled Calculation of NMR Shieldings
|-
| Marlene Bosquez || Budapest || Thursday, April-25-2024 || 11:00 || HG00.065 || Raman spectroscopy of thymine and uracil
|-
| Tijs Karman || RU || Thursday, April-18-2024 || 11:00 || HG00.304 || BEC of dipolar molecules
|-
| Jasper v/d Kraats || TU/e || Thursday, April-11-2024 || 11:00 || HG00.304 || Non-equilibrium correlation dynamics in the unitary Bose gas
|-
| Etienne Walraven || TCC || Tuesday, April-02-2024 || 11:00 || HG00.023 || Ultracold molecules: how not to lose them -- A step towards larger molecular quantum computers
|-
| Herma Cuppen || TCC || Tuesday, March-26-2024 || 11:00 || HG01.029 ||
|-
| Yuly Chamorro Mena || Groningen || Tuesday, March-19-2024 || 11:00 || HG01.029 ||
|-
| Roel van de Ven || TCC || Tuesday, March-05-2024 || 11:00 || HG01.029 || Building blocks for accelerating conformational search using vibrational spectra and machine learning
|-
| Etienne Walraven || TCC || Tuesday, February-20-2024 || 11:00 || HG01.029 || Rotational Repulsion: Rotational state dependence of interactions between polar molecules
|-
| Hashem Jabor || TCC || Tuesday, February-13-2024 || 11:00 || HG00.308 ||
|-
| Sasha Kiuberis || TCC || Tuesday, February-06-2024 || 11:00 || HG00.308 ||
|-
| Joseph Salaris || TCC || Tuesday, December-12-2023 || 11:00 || Mercator 3, 03.057 || ERS Ice Age modeling project
|-
| Zeno van den Heuvel || TCC || Tuesday, December-05-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Kevin Pérez || TCC || Tuesday, November-21-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Nikhila Chandran || TCC || Tuesday, November-14-2023 || 11:00 || Mercator 3, 03.057 || Comprehensive calculation of collision induced absorption spectra for HITRAN database
|-
| Tobias Dijkhuis || TCC || Tuesday, November-07-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Dian Schrauwen || TCC || Tuesday, October-31-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Dipanshu Kumar || TCC || Tuesday, October-24-2023 || 11:00 || Mercator 3, 03.057 || Revealing the unique role of water in the formation of benzothiazoles
|-
| Marijn Man || TCC || Tuesday, October-03-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Tom Speelman || TCC || Tuesday, July-04-2023 || 11:00 || HG00.506 || Double-edged approach to Ab Initio Solid-state NMR Shieldings
|-
| Dian Schrauwen || TCC || Tuesday, June-20-2023 || 11:00 || HG00.506 || On-resonance infrared irradiation of interstellar ice analogues
|-
| Gerrit C. Groenenboom || TCC || Tuesday, June-13-2023 || 11:00 || HG00.506 || Diabatic states for CCH+
|-
| Kevin Perez Alvarez || Groningen || MONDAY, June-12-2023 || 13:30 || HG02.032 || Radiative Association of Diatomic Molecules: in the Interstellar Medium
|-
| Roel van de Ven || TCC || Tuesday, June-06-2023 || 11:00 || HG00.506 || Building blocks for accelerating conformational search using vibrational spectra
|-
| Joseph Salaris || TCC || Tuesday, May-30-2023 || 11:00 || HG00.310 || Kinetic Monte Carlo (KMC) simulation of interstellar ice layers
|-
| Brian Ferrari || Leiden || Tuesday, May-23-2023 || 11:00 || HG00.303 || Floating in Space: How to Treat the Weak Interaction between CO Molecules in Interstellar Ices
|-
| Bernd Ensing || UvA || Wednesday, May-17-2023 || 10:15 || HG00.514 || Chemical data science entering the fifth paradigm of scientific discoveryspectroscopy in thermotropic Liquid Crystals
|-
| Balakrishnan Naduvalath || University of Nevada || Monday, May-15-2023 || 11:00 || HG00.303 || Chemistry in the Extreme Quantum Regime
|-
| Laura Cattaneo || Max-Planck-Institut,Heidelberg || Thursday, May-11-2023 || 16:30 || HG00.310 || THz spectroscopy in thermotropic Liquid Crystals
|-
| Daniel Stuefer || TCC || Tuesday, May-9-2023 || 11:00 || HG00.506 ||
|-
| Etienne Walraven || TCC || Tuesday, April-11-2023 || 11:00 || HG00.506 || How to become the chosen one: Deterministic tweezer loading of ultracold molecules
|-
| Dipanshu Kumar || TCC || Tuesday, March-21-2023 || 11:00 || HG02.028 || Hybrid QM:QM methods for adsorption of ethanol in H-MFI
|-
| Jacqueline Zeitler || TCC || Tuesday, March-14-2023 || 11:00 || HG02.028 || tba
|-
| Kim Steenbakkers || TCC || Tuesday, March-7-2023 || 11:00 || HG02.028 || The rare-gas effect on Renner-Teller molecules
|-
| Tijs Karman || TCC || Tuesday, February-28-2023 || 11:00 || HG02.028 || Thermalization
|-
| Ad van der Avoird || TCC || Tuesday, February-14-2023 || 11:00 || HG02.028 || Rovibrational transition rates in molecular collisions for astrophysical modeling
|-
| Gilles de Wijs || TCC || Tuesday, February-07-2023 || 11:00 || HG02.028 || Progress report on GIPAW NMR shielding with spin-orbit
|-
| Aleksandra Kiuberis || Groningen || Thursday, December-08-2022 || 11:00 || Zoom || Theoretical study of exotic molecules
|-
| Dipanshu Kumar || TCC || Thursday, November-24-2022 || 11:00 || HG00.506 || Understanding the mechanism of water catalyzed reactions of 2-Methylbenzothiazole using metadynamics
|-
| Amjad Sharafeddien || TCC || Thursday, November-17-2022 || 11:00 || HG00.506 || Field control of molecular collisions
|-
| Ahmad Adam || Wuppertal || Thursday, November-10-2022 || 11:00 || zoom || The Internal Motion of a Free Radical: A Variational Approach
|-
| Nicolo' Villa || Polimi Milano || Thursday, November-03-2022 || 11:00 || HG00.506 || Modelling the adsorption of organic friction modifiers on steel surfaces
|-
| Roel van de Ven || TCC || Thursday, October-27-2022 || 11:00 || HG00.506 || Accelerating the conformational search by combining neural networks and vibrational spectroscopy
|-
| Kim Steenbakkers || FELIX+TCC || Thursday, October-20-2022 || 11:00 || HG00.506 || Probing covalent binding of noble gases: Proof of principle study with ArOH+
|-
| Carlos Rocha || Leiden || Thursday, October-06-2022 || 11:00 || HG00.506 and Zoom || Potential energy surfaces of astrochemically relevant molecules: a short story in several acts
|-
| Tom Speelman || TCC || Thursday, September-29-2022 || 11:00 || HG00.506 || Molecular Dynamics of CO2, H2O and H2 in Mg-MOF74
|-
| Marijn Man|| TCC || Thursday, September-1-2022 || 11:00 || HG03.085 and Zoom || Practice for CHAINS -- short talk
|-
| Jop Wolffs || TCC || Tuesday, July-12-2022 || 15:00 || HG03.054 and Zoom || A DFT study of the magneto-elastic and magnetocaloric properties of new candidate materials for room temperature refrigeration
|-
| Gilles A. de Wijs || TCC || Tuesday, July-05-2022 || 11:00 || HG02.053 and Zoom || Developments concerning NMR parameters: testing and application
|-
| Lele Fang || TCC || Tuesday, June-28-2022 || 11:00 || HG02.053 and Zoom || Investigation of anion mobility in YOH with computational first-principles methods
|-
| Daria Galimberti || TCC || Tuesday, June-21-2022 || 11:00 || HG03.085 and Zoom || Vibrational Circular Dichroism from DFT-MD simulations
|-
| Bas van Beek || VU || Tuesday, June-14-2022 || 11:00 || Zoom || CAT: A Compound Attachment Tool for the construction of composite organic-inorganic chemical species
|-
| Dipanshu Kumar || TCC || Tuesday, June-07-2022 || 11:00 || HG03.085 and Zoom || Hybrid QM:QM methods for adsorption of ethanol in H-MFI
|-
| Prof. Gerrit Groenenboom || TCC || Tuesday, May-31-2022 || 11:00 || HG03.085 and Zoom || Computing intensities in Renner-Teller spectra
|-
| Pascal Vermeeren || VU || Tuesday, May-24-2022 || 11:00 || Zoom || Iminium Catalysis and the Story of Asynchronicity
|-
| Tijs Karman || TCC || Tuesday, May-10-2022 || 11:00 || HG03.085 and zoom || Improv
|-
| Bauke Smits || Leiden || Tuesday, April-26-2022 || 11:00 || Zoom || Accurate Description of the Quantum Dynamical Surface Temperature Effects on the Dissociative Chemisorption of H2 from Cu(111)
|-
| Malek Ben Khalifa || KU Leuven || Tuesday, April-05-2022 || 11:00 || Zoom || Inelastic scattering of interstellar Methyl isocyanide (CH3NC) by Helium : Cross-sections and rate coefficients for A− and E−CH3NC-He
|-
| Gijs Schaftenaar || TCC || Tuesday, March-29-2022 || 11:00 || Zoom || tba
|-
| Erwan Privat || TCC || Tuesday, March-22-2022 || 11:00 || Zoom || tba
|-
| Marijn Man || TCC || Tuesday, March-8-2022 || 11:00 || Zoom || tba
|-
| Prof. Herma Cuppen || TCC || Tuesday, February-22-2022 || 11:00 || Zoom || tba
|-
| Alberto Pérez de Alba Ortíz || Utrecht || Tuesday, February-15-2022 || 11:00 || Zoom || Traversing the free-energy pathways of intricate biomolecular processes
|-
| Etienne Walraven || TCC || Tuesday, February-8-2022 || 11:00 || Zoom || Nuclear tunneling events in low-temperature glasses
|-
| Ad van der Avoird || TCC || Tuesday, February-1-2022 || 11:00 || Zoom || The ammonia dimer story
|-
| Bernadette Mohr || UvA || Tuesday, December-14-2021 || 11:00 || Zoom || Rational discovery of cardiolipin-selective small molecules by coarse-grained high-throughput simulations
|-
| Saba Ghasemlou || TCC || Tuesday, November-23-2021 || 11:00 || Zoom || tba
|-
| Maximilian Menger || Groningen || Tuesday, November-16-2021 || 11:00 || Zoom || Non-adiabatic Molecular Dynamics: A data-driven approach
|-
| Prof. Herma Cuppen || TCC || Tuesday, November-02-2021 || 11:00 || Zoom || Energy dissipation and restructuring in interstellar ice
|-
| Jesús Pérez Ríos || Fritz Haber || Tuesday, October-26-2021 || 11:00 || Zoom || Few-body processes in atom-ion hybrid systems
|-
| Dipanshu Kumar || TCC || Tuesday, October-19-2021 || 11:00 || Zoom || Energy transfer in formaldehyde-graphene collision
|-
| Alice Cuzzocrea || Twente || Tuesday, October-05-2021 || 11:00 || Zoom || Modeling photo-excitations with quantum Monte Carlo
|-
| Prof. Gerrit Groenenboom || TCC || Tuesday, September-28-2021 || 11:00 || Zoom || Anharmonic vibrations
|-
| Caroline Stadler || TCC || Tuesday, July-27-2021 || 11:00 || Zoom || The gas-grain modelling of the chemical evolution of molecular clouds as a function of metallicity
|-
| Flavio Siro Brigiano || VU Brussel || Tuesday, July-22-2021 || 11:00 || Zoom || Reactivity at aqueous interfaces by enhanced sampling MD simulations
|-
| MSc Saba Ghasemlou || TCC || Tuesday, July-13-2021 || 11:00 || Zoom || Simulation of the phase transition in DL-methionine
|-
| Erwan Privat || TCC || Tuesday, July-06-2021 || 11:00 || Zoom || Quantum dynamics of the oxygen isotopic exchange: lifetimes of metastable states of the ozone intermediate complex
|-
| Fabian Berger || HU Berlin || Tuesday, June-29-2021 || 11:00 || Zoom || MD Simulations with Chemical Accuracy - Adsorption in Zeolites
|-
| Daria Galimberti || TCC || Tuesday, June-22-2021 || 11:00 || Zoom || Vibrational specrtra from MD simulations: strengths and weaknesses
|-
| Lieke Geessinck || TCC || Tuesday, June-15-2021 || 11:00 || Zoom || Potential energy surfaces of the tagged Renner Teller ion C2H+
|-
| Mattew D. Frye || Durham University || Tuesday, June-08-2021 || 11:00 || Zoom || tba
|-
| Prof. Herma Cuppen || TCC || Tuesday, June-01-2021 || 11:00 || Zoom || tba
|-
| MSc Kim Steenbakkers || FELIX+TCC || Tuesday, May-25-2021 || 11:00 || Zoom || Elucidation of Renner-Teller and spin-orbit splitting patterns for Ne-C2H+ weakly bound complex
|-
|}

== History, 2011-2016 ==
[http://www.theochem.ru.nl/meeting.html Meetings 2011-2016]

Groupmeeting

2024-11-18T14:14:54Z

Gerritg: /* Group meeting schedule Theoretical and Computational Chemistry */

== Schedule ==

12.45 -- 13.30 on Mondays

* HG00.308, 18 Nov, Hubert Jóźwiak (Torun, Poland) Collisions of simple molecules for fundamental studies
* Mercator 3, 05 Nov, Hannes Jónsson, 13.30!!
* HG00.308, 11 Nov, Carlo, Milan
* XXXX.XXX, 26 Nov, Dipanshu Kumar, Thomas Thévenet (Sorbonne, Paris), 12.30!!
* HG00.308, 02 Dec, ''No talk - NWO Chains''
* HG00.308, 09 Dec, Tom Speelman
* HG00.308, 16 Dec, Joseph Salaris

== Group meeting schedule Theoretical and Computational Chemistry ==

{| class="wikitable"
! Name !! from !! date !! time !! location || title
|-
| Hubert Jozwiak || Torun || Monday, Nov-18-2024 || 12:45 || HG00.308 || Collisions of simple molecules for fundamental studies
|-
| Etienne Walraven || TCC || Monday, Sep-30-2024 || 12:45 || HG00.308 || Colliding Ammonia: a dipole-dipole story, Or is it...?
|-
| Gilles de Wijs || TCC || Monday, Sep-23-2024 || 12:45 || HG00.308 ||
|-
| Nikhila Chandran || TCC || Monday, Sep-16-2024 || 12:45 || HG00.308 || Collision induced absorption spectra for interacting pairs of heteroatoms
|-
| Roel van de Ven || TCC || Thursday, Sep-05-2024 || 11:00 || Transitorium 1.018 || Finding a needle in a needlestack: Leveraging vibrational spectra and machine learning to guide conformational search
|-
| Tobias Dijkhuis || TCC || Thursday, July-04-2024 || 11:00 || HG || Accurate and Efficient Crystal Structure Prediction using Bayesian Optimization
|-
| Gilles de Wijs || TCC || Thursday, June-27-2024 || 11:00 || HG01.029 ||
|-
| Dipanshu Kumar || TCC || Thursday, June-20-2024 || 11:00 || HG01.029 || The fate of the hesitating proton: Ethanol Adsorption in H-MFI
|-
| Ad van der Avoird || TCC || Thursday, June-13-2024 || 11:00 || HG01.029 || Para-ortho H2 conversion by collisions with O2 and NO
|-
| Joseph Salaris || TCC || Thursday, June-06-2024 || 11:00 || HG00.065 || Project update: development of grid KMC model
|-
| Jesse Voorhorst || Deventer || Thursday, May-23-2024 || 11:00 || HG00.065 ||
|-
| Tom Speelman || TCC || Thursday, May-16-2024 || 11:00 || HG00.065 || Spin-Orbit Coupled Calculation of NMR Shieldings
|-
| Marlene Bosquez || Budapest || Thursday, April-25-2024 || 11:00 || HG00.065 || Raman spectroscopy of thymine and uracil
|-
| Tijs Karman || RU || Thursday, April-18-2024 || 11:00 || HG00.304 || BEC of dipolar molecules
|-
| Jasper v/d Kraats || TU/e || Thursday, April-11-2024 || 11:00 || HG00.304 || Non-equilibrium correlation dynamics in the unitary Bose gas
|-
| Etienne Walraven || TCC || Tuesday, April-02-2024 || 11:00 || HG00.023 || Ultracold molecules: how not to lose them -- A step towards larger molecular quantum computers
|-
| Herma Cuppen || TCC || Tuesday, March-26-2024 || 11:00 || HG01.029 ||
|-
| Yuly Chamorro Mena || Groningen || Tuesday, March-19-2024 || 11:00 || HG01.029 ||
|-
| Roel van de Ven || TCC || Tuesday, March-05-2024 || 11:00 || HG01.029 || Building blocks for accelerating conformational search using vibrational spectra and machine learning
|-
| Etienne Walraven || TCC || Tuesday, February-20-2024 || 11:00 || HG01.029 || Rotational Repulsion: Rotational state dependence of interactions between polar molecules
|-
| Hashem Jabor || TCC || Tuesday, February-13-2024 || 11:00 || HG00.308 ||
|-
| Sasha Kiuberis || TCC || Tuesday, February-06-2024 || 11:00 || HG00.308 ||
|-
| Joseph Salaris || TCC || Tuesday, December-12-2023 || 11:00 || Mercator 3, 03.057 || ERS Ice Age modeling project
|-
| Zeno van den Heuvel || TCC || Tuesday, December-05-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Kevin Pérez || TCC || Tuesday, November-21-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Nikhila Chandran || TCC || Tuesday, November-14-2023 || 11:00 || Mercator 3, 03.057 || Comprehensive calculation of collision induced absorption spectra for HITRAN database
|-
| Tobias Dijkhuis || TCC || Tuesday, November-07-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Dian Schrauwen || TCC || Tuesday, October-31-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Dipanshu Kumar || TCC || Tuesday, October-24-2023 || 11:00 || Mercator 3, 03.057 || Revealing the unique role of water in the formation of benzothiazoles
|-
| Marijn Man || TCC || Tuesday, October-03-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Tom Speelman || TCC || Tuesday, July-04-2023 || 11:00 || HG00.506 || Double-edged approach to Ab Initio Solid-state NMR Shieldings
|-
| Dian Schrauwen || TCC || Tuesday, June-20-2023 || 11:00 || HG00.506 || On-resonance infrared irradiation of interstellar ice analogues
|-
| Gerrit C. Groenenboom || TCC || Tuesday, June-13-2023 || 11:00 || HG00.506 || Diabatic states for CCH+
|-
| Kevin Perez Alvarez || Groningen || MONDAY, June-12-2023 || 13:30 || HG02.032 || Radiative Association of Diatomic Molecules: in the Interstellar Medium
|-
| Roel van de Ven || TCC || Tuesday, June-06-2023 || 11:00 || HG00.506 || Building blocks for accelerating conformational search using vibrational spectra
|-
| Joseph Salaris || TCC || Tuesday, May-30-2023 || 11:00 || HG00.310 || Kinetic Monte Carlo (KMC) simulation of interstellar ice layers
|-
| Brian Ferrari || Leiden || Tuesday, May-23-2023 || 11:00 || HG00.303 || Floating in Space: How to Treat the Weak Interaction between CO Molecules in Interstellar Ices
|-
| Bernd Ensing || UvA || Wednesday, May-17-2023 || 10:15 || HG00.514 || Chemical data science entering the fifth paradigm of scientific discoveryspectroscopy in thermotropic Liquid Crystals
|-
| Balakrishnan Naduvalath || University of Nevada || Monday, May-15-2023 || 11:00 || HG00.303 || Chemistry in the Extreme Quantum Regime
|-
| Laura Cattaneo || Max-Planck-Institut,Heidelberg || Thursday, May-11-2023 || 16:30 || HG00.310 || THz spectroscopy in thermotropic Liquid Crystals
|-
| Daniel Stuefer || TCC || Tuesday, May-9-2023 || 11:00 || HG00.506 ||
|-
| Etienne Walraven || TCC || Tuesday, April-11-2023 || 11:00 || HG00.506 || How to become the chosen one: Deterministic tweezer loading of ultracold molecules
|-
| Dipanshu Kumar || TCC || Tuesday, March-21-2023 || 11:00 || HG02.028 || Hybrid QM:QM methods for adsorption of ethanol in H-MFI
|-
| Jacqueline Zeitler || TCC || Tuesday, March-14-2023 || 11:00 || HG02.028 || tba
|-
| Kim Steenbakkers || TCC || Tuesday, March-7-2023 || 11:00 || HG02.028 || The rare-gas effect on Renner-Teller molecules
|-
| Tijs Karman || TCC || Tuesday, February-28-2023 || 11:00 || HG02.028 || Thermalization
|-
| Ad van der Avoird || TCC || Tuesday, February-14-2023 || 11:00 || HG02.028 || Rovibrational transition rates in molecular collisions for astrophysical modeling
|-
| Gilles de Wijs || TCC || Tuesday, February-07-2023 || 11:00 || HG02.028 || Progress report on GIPAW NMR shielding with spin-orbit
|-
| Aleksandra Kiuberis || Groningen || Thursday, December-08-2022 || 11:00 || Zoom || Theoretical study of exotic molecules
|-
| Dipanshu Kumar || TCC || Thursday, November-24-2022 || 11:00 || HG00.506 || Understanding the mechanism of water catalyzed reactions of 2-Methylbenzothiazole using metadynamics
|-
| Amjad Sharafeddien || TCC || Thursday, November-17-2022 || 11:00 || HG00.506 || Field control of molecular collisions
|-
| Ahmad Adam || Wuppertal || Thursday, November-10-2022 || 11:00 || zoom || The Internal Motion of a Free Radical: A Variational Approach
|-
| Nicolo' Villa || Polimi Milano || Thursday, November-03-2022 || 11:00 || HG00.506 || Modelling the adsorption of organic friction modifiers on steel surfaces
|-
| Roel van de Ven || TCC || Thursday, October-27-2022 || 11:00 || HG00.506 || Accelerating the conformational search by combining neural networks and vibrational spectroscopy
|-
| Kim Steenbakkers || FELIX+TCC || Thursday, October-20-2022 || 11:00 || HG00.506 || Probing covalent binding of noble gases: Proof of principle study with ArOH+
|-
| Carlos Rocha || Leiden || Thursday, October-06-2022 || 11:00 || HG00.506 and Zoom || Potential energy surfaces of astrochemically relevant molecules: a short story in several acts
|-
| Tom Speelman || TCC || Thursday, September-29-2022 || 11:00 || HG00.506 || Molecular Dynamics of CO2, H2O and H2 in Mg-MOF74
|-
| Marijn Man|| TCC || Thursday, September-1-2022 || 11:00 || HG03.085 and Zoom || Practice for CHAINS -- short talk
|-
| Jop Wolffs || TCC || Tuesday, July-12-2022 || 15:00 || HG03.054 and Zoom || A DFT study of the magneto-elastic and magnetocaloric properties of new candidate materials for room temperature refrigeration
|-
| Gilles A. de Wijs || TCC || Tuesday, July-05-2022 || 11:00 || HG02.053 and Zoom || Developments concerning NMR parameters: testing and application
|-
| Lele Fang || TCC || Tuesday, June-28-2022 || 11:00 || HG02.053 and Zoom || Investigation of anion mobility in YOH with computational first-principles methods
|-
| Daria Galimberti || TCC || Tuesday, June-21-2022 || 11:00 || HG03.085 and Zoom || Vibrational Circular Dichroism from DFT-MD simulations
|-
| Bas van Beek || VU || Tuesday, June-14-2022 || 11:00 || Zoom || CAT: A Compound Attachment Tool for the construction of composite organic-inorganic chemical species
|-
| Dipanshu Kumar || TCC || Tuesday, June-07-2022 || 11:00 || HG03.085 and Zoom || Hybrid QM:QM methods for adsorption of ethanol in H-MFI
|-
| Prof. Gerrit Groenenboom || TCC || Tuesday, May-31-2022 || 11:00 || HG03.085 and Zoom || Computing intensities in Renner-Teller spectra
|-
| Pascal Vermeeren || VU || Tuesday, May-24-2022 || 11:00 || Zoom || Iminium Catalysis and the Story of Asynchronicity
|-
| Tijs Karman || TCC || Tuesday, May-10-2022 || 11:00 || HG03.085 and zoom || Improv
|-
| Bauke Smits || Leiden || Tuesday, April-26-2022 || 11:00 || Zoom || Accurate Description of the Quantum Dynamical Surface Temperature Effects on the Dissociative Chemisorption of H2 from Cu(111)
|-
| Malek Ben Khalifa || KU Leuven || Tuesday, April-05-2022 || 11:00 || Zoom || Inelastic scattering of interstellar Methyl isocyanide (CH3NC) by Helium : Cross-sections and rate coefficients for A− and E−CH3NC-He
|-
| Gijs Schaftenaar || TCC || Tuesday, March-29-2022 || 11:00 || Zoom || tba
|-
| Erwan Privat || TCC || Tuesday, March-22-2022 || 11:00 || Zoom || tba
|-
| Marijn Man || TCC || Tuesday, March-8-2022 || 11:00 || Zoom || tba
|-
| Prof. Herma Cuppen || TCC || Tuesday, February-22-2022 || 11:00 || Zoom || tba
|-
| Alberto Pérez de Alba Ortíz || Utrecht || Tuesday, February-15-2022 || 11:00 || Zoom || Traversing the free-energy pathways of intricate biomolecular processes
|-
| Etienne Walraven || TCC || Tuesday, February-8-2022 || 11:00 || Zoom || Nuclear tunneling events in low-temperature glasses
|-
| Ad van der Avoird || TCC || Tuesday, February-1-2022 || 11:00 || Zoom || The ammonia dimer story
|-
| Bernadette Mohr || UvA || Tuesday, December-14-2021 || 11:00 || Zoom || Rational discovery of cardiolipin-selective small molecules by coarse-grained high-throughput simulations
|-
| Saba Ghasemlou || TCC || Tuesday, November-23-2021 || 11:00 || Zoom || tba
|-
| Maximilian Menger || Groningen || Tuesday, November-16-2021 || 11:00 || Zoom || Non-adiabatic Molecular Dynamics: A data-driven approach
|-
| Prof. Herma Cuppen || TCC || Tuesday, November-02-2021 || 11:00 || Zoom || Energy dissipation and restructuring in interstellar ice
|-
| Jesús Pérez Ríos || Fritz Haber || Tuesday, October-26-2021 || 11:00 || Zoom || Few-body processes in atom-ion hybrid systems
|-
| Dipanshu Kumar || TCC || Tuesday, October-19-2021 || 11:00 || Zoom || Energy transfer in formaldehyde-graphene collision
|-
| Alice Cuzzocrea || Twente || Tuesday, October-05-2021 || 11:00 || Zoom || Modeling photo-excitations with quantum Monte Carlo
|-
| Prof. Gerrit Groenenboom || TCC || Tuesday, September-28-2021 || 11:00 || Zoom || Anharmonic vibrations
|-
| Caroline Stadler || TCC || Tuesday, July-27-2021 || 11:00 || Zoom || The gas-grain modelling of the chemical evolution of molecular clouds as a function of metallicity
|-
| Flavio Siro Brigiano || VU Brussel || Tuesday, July-22-2021 || 11:00 || Zoom || Reactivity at aqueous interfaces by enhanced sampling MD simulations
|-
| MSc Saba Ghasemlou || TCC || Tuesday, July-13-2021 || 11:00 || Zoom || Simulation of the phase transition in DL-methionine
|-
| Erwan Privat || TCC || Tuesday, July-06-2021 || 11:00 || Zoom || Quantum dynamics of the oxygen isotopic exchange: lifetimes of metastable states of the ozone intermediate complex
|-
| Fabian Berger || HU Berlin || Tuesday, June-29-2021 || 11:00 || Zoom || MD Simulations with Chemical Accuracy - Adsorption in Zeolites
|-
| Daria Galimberti || TCC || Tuesday, June-22-2021 || 11:00 || Zoom || Vibrational specrtra from MD simulations: strengths and weaknesses
|-
| Lieke Geessinck || TCC || Tuesday, June-15-2021 || 11:00 || Zoom || Potential energy surfaces of the tagged Renner Teller ion C2H+
|-
| Mattew D. Frye || Durham University || Tuesday, June-08-2021 || 11:00 || Zoom || tba
|-
| Prof. Herma Cuppen || TCC || Tuesday, June-01-2021 || 11:00 || Zoom || tba
|-
| MSc Kim Steenbakkers || FELIX+TCC || Tuesday, May-25-2021 || 11:00 || Zoom || Elucidation of Renner-Teller and spin-orbit splitting patterns for Ne-C2H+ weakly bound complex
|-
|}

== History, 2011-2016 ==
[http://www.theochem.ru.nl/meeting.html Meetings 2011-2016]

Groupmeeting

2024-11-18T08:58:26Z

Gerritg: /* Schedule */

== Schedule ==

12.45 -- 13.30 on Mondays

* HG00.308, 18 Nov, Hubert Jóźwiak (Torun, Poland) Collisions of simple molecules for fundamental studies
* Mercator 3, 05 Nov, Hannes Jónsson, 13.30!!
* HG00.308, 11 Nov, Carlo, Milan
* HG00.308, 25 Nov, Dipanshu Kumar,Thomas Thévenet(Sorbonne, Paris), 12.30!!
* HG00.308, 02 Dec, ''No talk - NWO Chains''
* HG00.308, 09 Dec, Tom Speelman
* HG00.308, 16 Dec, Joseph Salaris

== Group meeting schedule Theoretical and Computational Chemistry ==

{| class="wikitable"
! Name !! from !! date !! time !! location || title
|-
|- Hubert Jozwiak || Torun || Monday, Nov-18-2024 || 12:45 || HG00.308 || Collisions of simple molecules for fundamental studies
|-
| Etienne Walraven || TCC || Monday, Sep-30-2024 || 12:45 || HG00.308 || Colliding Ammonia: a dipole-dipole story, Or is it...?
|-
| Gilles de Wijs || TCC || Monday, Sep-23-2024 || 12:45 || HG00.308 ||
|-
| Nikhila Chandran || TCC || Monday, Sep-16-2024 || 12:45 || HG00.308 || Collision induced absorption spectra for interacting pairs of heteroatoms
|-
| Roel van de Ven || TCC || Thursday, Sep-05-2024 || 11:00 || Transitorium 1.018 || Finding a needle in a needlestack: Leveraging vibrational spectra and machine learning to guide conformational search
|-
| Tobias Dijkhuis || TCC || Thursday, July-04-2024 || 11:00 || HG || Accurate and Efficient Crystal Structure Prediction using Bayesian Optimization
|-
| Gilles de Wijs || TCC || Thursday, June-27-2024 || 11:00 || HG01.029 ||
|-
| Dipanshu Kumar || TCC || Thursday, June-20-2024 || 11:00 || HG01.029 || The fate of the hesitating proton: Ethanol Adsorption in H-MFI
|-
| Ad van der Avoird || TCC || Thursday, June-13-2024 || 11:00 || HG01.029 || Para-ortho H2 conversion by collisions with O2 and NO
|-
| Joseph Salaris || TCC || Thursday, June-06-2024 || 11:00 || HG00.065 || Project update: development of grid KMC model
|-
| Jesse Voorhorst || Deventer || Thursday, May-23-2024 || 11:00 || HG00.065 ||
|-
| Tom Speelman || TCC || Thursday, May-16-2024 || 11:00 || HG00.065 || Spin-Orbit Coupled Calculation of NMR Shieldings
|-
| Marlene Bosquez || Budapest || Thursday, April-25-2024 || 11:00 || HG00.065 || Raman spectroscopy of thymine and uracil
|-
| Tijs Karman || RU || Thursday, April-18-2024 || 11:00 || HG00.304 || BEC of dipolar molecules
|-
| Jasper v/d Kraats || TU/e || Thursday, April-11-2024 || 11:00 || HG00.304 || Non-equilibrium correlation dynamics in the unitary Bose gas
|-
| Etienne Walraven || TCC || Tuesday, April-02-2024 || 11:00 || HG00.023 || Ultracold molecules: how not to lose them -- A step towards larger molecular quantum computers
|-
| Herma Cuppen || TCC || Tuesday, March-26-2024 || 11:00 || HG01.029 ||
|-
| Yuly Chamorro Mena || Groningen || Tuesday, March-19-2024 || 11:00 || HG01.029 ||
|-
| Roel van de Ven || TCC || Tuesday, March-05-2024 || 11:00 || HG01.029 || Building blocks for accelerating conformational search using vibrational spectra and machine learning
|-
| Etienne Walraven || TCC || Tuesday, February-20-2024 || 11:00 || HG01.029 || Rotational Repulsion: Rotational state dependence of interactions between polar molecules
|-
| Hashem Jabor || TCC || Tuesday, February-13-2024 || 11:00 || HG00.308 ||
|-
| Sasha Kiuberis || TCC || Tuesday, February-06-2024 || 11:00 || HG00.308 ||
|-
| Joseph Salaris || TCC || Tuesday, December-12-2023 || 11:00 || Mercator 3, 03.057 || ERS Ice Age modeling project
|-
| Zeno van den Heuvel || TCC || Tuesday, December-05-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Kevin Pérez || TCC || Tuesday, November-21-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Nikhila Chandran || TCC || Tuesday, November-14-2023 || 11:00 || Mercator 3, 03.057 || Comprehensive calculation of collision induced absorption spectra for HITRAN database
|-
| Tobias Dijkhuis || TCC || Tuesday, November-07-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Dian Schrauwen || TCC || Tuesday, October-31-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Dipanshu Kumar || TCC || Tuesday, October-24-2023 || 11:00 || Mercator 3, 03.057 || Revealing the unique role of water in the formation of benzothiazoles
|-
| Marijn Man || TCC || Tuesday, October-03-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Tom Speelman || TCC || Tuesday, July-04-2023 || 11:00 || HG00.506 || Double-edged approach to Ab Initio Solid-state NMR Shieldings
|-
| Dian Schrauwen || TCC || Tuesday, June-20-2023 || 11:00 || HG00.506 || On-resonance infrared irradiation of interstellar ice analogues
|-
| Gerrit C. Groenenboom || TCC || Tuesday, June-13-2023 || 11:00 || HG00.506 || Diabatic states for CCH+
|-
| Kevin Perez Alvarez || Groningen || MONDAY, June-12-2023 || 13:30 || HG02.032 || Radiative Association of Diatomic Molecules: in the Interstellar Medium
|-
| Roel van de Ven || TCC || Tuesday, June-06-2023 || 11:00 || HG00.506 || Building blocks for accelerating conformational search using vibrational spectra
|-
| Joseph Salaris || TCC || Tuesday, May-30-2023 || 11:00 || HG00.310 || Kinetic Monte Carlo (KMC) simulation of interstellar ice layers
|-
| Brian Ferrari || Leiden || Tuesday, May-23-2023 || 11:00 || HG00.303 || Floating in Space: How to Treat the Weak Interaction between CO Molecules in Interstellar Ices
|-
| Bernd Ensing || UvA || Wednesday, May-17-2023 || 10:15 || HG00.514 || Chemical data science entering the fifth paradigm of scientific discoveryspectroscopy in thermotropic Liquid Crystals
|-
| Balakrishnan Naduvalath || University of Nevada || Monday, May-15-2023 || 11:00 || HG00.303 || Chemistry in the Extreme Quantum Regime
|-
| Laura Cattaneo || Max-Planck-Institut,Heidelberg || Thursday, May-11-2023 || 16:30 || HG00.310 || THz spectroscopy in thermotropic Liquid Crystals
|-
| Daniel Stuefer || TCC || Tuesday, May-9-2023 || 11:00 || HG00.506 ||
|-
| Etienne Walraven || TCC || Tuesday, April-11-2023 || 11:00 || HG00.506 || How to become the chosen one: Deterministic tweezer loading of ultracold molecules
|-
| Dipanshu Kumar || TCC || Tuesday, March-21-2023 || 11:00 || HG02.028 || Hybrid QM:QM methods for adsorption of ethanol in H-MFI
|-
| Jacqueline Zeitler || TCC || Tuesday, March-14-2023 || 11:00 || HG02.028 || tba
|-
| Kim Steenbakkers || TCC || Tuesday, March-7-2023 || 11:00 || HG02.028 || The rare-gas effect on Renner-Teller molecules
|-
| Tijs Karman || TCC || Tuesday, February-28-2023 || 11:00 || HG02.028 || Thermalization
|-
| Ad van der Avoird || TCC || Tuesday, February-14-2023 || 11:00 || HG02.028 || Rovibrational transition rates in molecular collisions for astrophysical modeling
|-
| Gilles de Wijs || TCC || Tuesday, February-07-2023 || 11:00 || HG02.028 || Progress report on GIPAW NMR shielding with spin-orbit
|-
| Aleksandra Kiuberis || Groningen || Thursday, December-08-2022 || 11:00 || Zoom || Theoretical study of exotic molecules
|-
| Dipanshu Kumar || TCC || Thursday, November-24-2022 || 11:00 || HG00.506 || Understanding the mechanism of water catalyzed reactions of 2-Methylbenzothiazole using metadynamics
|-
| Amjad Sharafeddien || TCC || Thursday, November-17-2022 || 11:00 || HG00.506 || Field control of molecular collisions
|-
| Ahmad Adam || Wuppertal || Thursday, November-10-2022 || 11:00 || zoom || The Internal Motion of a Free Radical: A Variational Approach
|-
| Nicolo' Villa || Polimi Milano || Thursday, November-03-2022 || 11:00 || HG00.506 || Modelling the adsorption of organic friction modifiers on steel surfaces
|-
| Roel van de Ven || TCC || Thursday, October-27-2022 || 11:00 || HG00.506 || Accelerating the conformational search by combining neural networks and vibrational spectroscopy
|-
| Kim Steenbakkers || FELIX+TCC || Thursday, October-20-2022 || 11:00 || HG00.506 || Probing covalent binding of noble gases: Proof of principle study with ArOH+
|-
| Carlos Rocha || Leiden || Thursday, October-06-2022 || 11:00 || HG00.506 and Zoom || Potential energy surfaces of astrochemically relevant molecules: a short story in several acts
|-
| Tom Speelman || TCC || Thursday, September-29-2022 || 11:00 || HG00.506 || Molecular Dynamics of CO2, H2O and H2 in Mg-MOF74
|-
| Marijn Man|| TCC || Thursday, September-1-2022 || 11:00 || HG03.085 and Zoom || Practice for CHAINS -- short talk
|-
| Jop Wolffs || TCC || Tuesday, July-12-2022 || 15:00 || HG03.054 and Zoom || A DFT study of the magneto-elastic and magnetocaloric properties of new candidate materials for room temperature refrigeration
|-
| Gilles A. de Wijs || TCC || Tuesday, July-05-2022 || 11:00 || HG02.053 and Zoom || Developments concerning NMR parameters: testing and application
|-
| Lele Fang || TCC || Tuesday, June-28-2022 || 11:00 || HG02.053 and Zoom || Investigation of anion mobility in YOH with computational first-principles methods
|-
| Daria Galimberti || TCC || Tuesday, June-21-2022 || 11:00 || HG03.085 and Zoom || Vibrational Circular Dichroism from DFT-MD simulations
|-
| Bas van Beek || VU || Tuesday, June-14-2022 || 11:00 || Zoom || CAT: A Compound Attachment Tool for the construction of composite organic-inorganic chemical species
|-
| Dipanshu Kumar || TCC || Tuesday, June-07-2022 || 11:00 || HG03.085 and Zoom || Hybrid QM:QM methods for adsorption of ethanol in H-MFI
|-
| Prof. Gerrit Groenenboom || TCC || Tuesday, May-31-2022 || 11:00 || HG03.085 and Zoom || Computing intensities in Renner-Teller spectra
|-
| Pascal Vermeeren || VU || Tuesday, May-24-2022 || 11:00 || Zoom || Iminium Catalysis and the Story of Asynchronicity
|-
| Tijs Karman || TCC || Tuesday, May-10-2022 || 11:00 || HG03.085 and zoom || Improv
|-
| Bauke Smits || Leiden || Tuesday, April-26-2022 || 11:00 || Zoom || Accurate Description of the Quantum Dynamical Surface Temperature Effects on the Dissociative Chemisorption of H2 from Cu(111)
|-
| Malek Ben Khalifa || KU Leuven || Tuesday, April-05-2022 || 11:00 || Zoom || Inelastic scattering of interstellar Methyl isocyanide (CH3NC) by Helium : Cross-sections and rate coefficients for A− and E−CH3NC-He
|-
| Gijs Schaftenaar || TCC || Tuesday, March-29-2022 || 11:00 || Zoom || tba
|-
| Erwan Privat || TCC || Tuesday, March-22-2022 || 11:00 || Zoom || tba
|-
| Marijn Man || TCC || Tuesday, March-8-2022 || 11:00 || Zoom || tba
|-
| Prof. Herma Cuppen || TCC || Tuesday, February-22-2022 || 11:00 || Zoom || tba
|-
| Alberto Pérez de Alba Ortíz || Utrecht || Tuesday, February-15-2022 || 11:00 || Zoom || Traversing the free-energy pathways of intricate biomolecular processes
|-
| Etienne Walraven || TCC || Tuesday, February-8-2022 || 11:00 || Zoom || Nuclear tunneling events in low-temperature glasses
|-
| Ad van der Avoird || TCC || Tuesday, February-1-2022 || 11:00 || Zoom || The ammonia dimer story
|-
| Bernadette Mohr || UvA || Tuesday, December-14-2021 || 11:00 || Zoom || Rational discovery of cardiolipin-selective small molecules by coarse-grained high-throughput simulations
|-
| Saba Ghasemlou || TCC || Tuesday, November-23-2021 || 11:00 || Zoom || tba
|-
| Maximilian Menger || Groningen || Tuesday, November-16-2021 || 11:00 || Zoom || Non-adiabatic Molecular Dynamics: A data-driven approach
|-
| Prof. Herma Cuppen || TCC || Tuesday, November-02-2021 || 11:00 || Zoom || Energy dissipation and restructuring in interstellar ice
|-
| Jesús Pérez Ríos || Fritz Haber || Tuesday, October-26-2021 || 11:00 || Zoom || Few-body processes in atom-ion hybrid systems
|-
| Dipanshu Kumar || TCC || Tuesday, October-19-2021 || 11:00 || Zoom || Energy transfer in formaldehyde-graphene collision
|-
| Alice Cuzzocrea || Twente || Tuesday, October-05-2021 || 11:00 || Zoom || Modeling photo-excitations with quantum Monte Carlo
|-
| Prof. Gerrit Groenenboom || TCC || Tuesday, September-28-2021 || 11:00 || Zoom || Anharmonic vibrations
|-
| Caroline Stadler || TCC || Tuesday, July-27-2021 || 11:00 || Zoom || The gas-grain modelling of the chemical evolution of molecular clouds as a function of metallicity
|-
| Flavio Siro Brigiano || VU Brussel || Tuesday, July-22-2021 || 11:00 || Zoom || Reactivity at aqueous interfaces by enhanced sampling MD simulations
|-
| MSc Saba Ghasemlou || TCC || Tuesday, July-13-2021 || 11:00 || Zoom || Simulation of the phase transition in DL-methionine
|-
| Erwan Privat || TCC || Tuesday, July-06-2021 || 11:00 || Zoom || Quantum dynamics of the oxygen isotopic exchange: lifetimes of metastable states of the ozone intermediate complex
|-
| Fabian Berger || HU Berlin || Tuesday, June-29-2021 || 11:00 || Zoom || MD Simulations with Chemical Accuracy - Adsorption in Zeolites
|-
| Daria Galimberti || TCC || Tuesday, June-22-2021 || 11:00 || Zoom || Vibrational specrtra from MD simulations: strengths and weaknesses
|-
| Lieke Geessinck || TCC || Tuesday, June-15-2021 || 11:00 || Zoom || Potential energy surfaces of the tagged Renner Teller ion C2H+
|-
| Mattew D. Frye || Durham University || Tuesday, June-08-2021 || 11:00 || Zoom || tba
|-
| Prof. Herma Cuppen || TCC || Tuesday, June-01-2021 || 11:00 || Zoom || tba
|-
| MSc Kim Steenbakkers || FELIX+TCC || Tuesday, May-25-2021 || 11:00 || Zoom || Elucidation of Renner-Teller and spin-orbit splitting patterns for Ne-C2H+ weakly bound complex
|-
|}

== History, 2011-2016 ==
[http://www.theochem.ru.nl/meeting.html Meetings 2011-2016]

Groupmeeting

2024-11-18T08:57:31Z

Gerritg: /* Group meeting schedule Theoretical and Computational Chemistry */

== Schedule ==

12.45 -- 13.30 on Mondays

* Mercator 3, 05 Nov, Hannes Jónsson, 13.30!!
* HG00.308, 11 Nov, Carlo, Milan
* HG00.308, 18 Nov, Hubert Jóźwiak (Torun, Poland) Collisions of simple molecules for fundamental studies
* HG00.308, 25 Nov, Dipanshu Kumar,Thomas Thévenet(Sorbonne, Paris), 12.30!!
* HG00.308, 02 Dec, ''No talk - NWO Chains''
* HG00.308, 09 Dec, Tom Speelman
* HG00.308, 16 Dec, Joseph Salaris

== Group meeting schedule Theoretical and Computational Chemistry ==

{| class="wikitable"
! Name !! from !! date !! time !! location || title
|-
|- Hubert Jozwiak || Torun || Monday, Nov-18-2024 || 12:45 || HG00.308 || Collisions of simple molecules for fundamental studies
|-
| Etienne Walraven || TCC || Monday, Sep-30-2024 || 12:45 || HG00.308 || Colliding Ammonia: a dipole-dipole story, Or is it...?
|-
| Gilles de Wijs || TCC || Monday, Sep-23-2024 || 12:45 || HG00.308 ||
|-
| Nikhila Chandran || TCC || Monday, Sep-16-2024 || 12:45 || HG00.308 || Collision induced absorption spectra for interacting pairs of heteroatoms
|-
| Roel van de Ven || TCC || Thursday, Sep-05-2024 || 11:00 || Transitorium 1.018 || Finding a needle in a needlestack: Leveraging vibrational spectra and machine learning to guide conformational search
|-
| Tobias Dijkhuis || TCC || Thursday, July-04-2024 || 11:00 || HG || Accurate and Efficient Crystal Structure Prediction using Bayesian Optimization
|-
| Gilles de Wijs || TCC || Thursday, June-27-2024 || 11:00 || HG01.029 ||
|-
| Dipanshu Kumar || TCC || Thursday, June-20-2024 || 11:00 || HG01.029 || The fate of the hesitating proton: Ethanol Adsorption in H-MFI
|-
| Ad van der Avoird || TCC || Thursday, June-13-2024 || 11:00 || HG01.029 || Para-ortho H2 conversion by collisions with O2 and NO
|-
| Joseph Salaris || TCC || Thursday, June-06-2024 || 11:00 || HG00.065 || Project update: development of grid KMC model
|-
| Jesse Voorhorst || Deventer || Thursday, May-23-2024 || 11:00 || HG00.065 ||
|-
| Tom Speelman || TCC || Thursday, May-16-2024 || 11:00 || HG00.065 || Spin-Orbit Coupled Calculation of NMR Shieldings
|-
| Marlene Bosquez || Budapest || Thursday, April-25-2024 || 11:00 || HG00.065 || Raman spectroscopy of thymine and uracil
|-
| Tijs Karman || RU || Thursday, April-18-2024 || 11:00 || HG00.304 || BEC of dipolar molecules
|-
| Jasper v/d Kraats || TU/e || Thursday, April-11-2024 || 11:00 || HG00.304 || Non-equilibrium correlation dynamics in the unitary Bose gas
|-
| Etienne Walraven || TCC || Tuesday, April-02-2024 || 11:00 || HG00.023 || Ultracold molecules: how not to lose them -- A step towards larger molecular quantum computers
|-
| Herma Cuppen || TCC || Tuesday, March-26-2024 || 11:00 || HG01.029 ||
|-
| Yuly Chamorro Mena || Groningen || Tuesday, March-19-2024 || 11:00 || HG01.029 ||
|-
| Roel van de Ven || TCC || Tuesday, March-05-2024 || 11:00 || HG01.029 || Building blocks for accelerating conformational search using vibrational spectra and machine learning
|-
| Etienne Walraven || TCC || Tuesday, February-20-2024 || 11:00 || HG01.029 || Rotational Repulsion: Rotational state dependence of interactions between polar molecules
|-
| Hashem Jabor || TCC || Tuesday, February-13-2024 || 11:00 || HG00.308 ||
|-
| Sasha Kiuberis || TCC || Tuesday, February-06-2024 || 11:00 || HG00.308 ||
|-
| Joseph Salaris || TCC || Tuesday, December-12-2023 || 11:00 || Mercator 3, 03.057 || ERS Ice Age modeling project
|-
| Zeno van den Heuvel || TCC || Tuesday, December-05-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Kevin Pérez || TCC || Tuesday, November-21-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Nikhila Chandran || TCC || Tuesday, November-14-2023 || 11:00 || Mercator 3, 03.057 || Comprehensive calculation of collision induced absorption spectra for HITRAN database
|-
| Tobias Dijkhuis || TCC || Tuesday, November-07-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Dian Schrauwen || TCC || Tuesday, October-31-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Dipanshu Kumar || TCC || Tuesday, October-24-2023 || 11:00 || Mercator 3, 03.057 || Revealing the unique role of water in the formation of benzothiazoles
|-
| Marijn Man || TCC || Tuesday, October-03-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Tom Speelman || TCC || Tuesday, July-04-2023 || 11:00 || HG00.506 || Double-edged approach to Ab Initio Solid-state NMR Shieldings
|-
| Dian Schrauwen || TCC || Tuesday, June-20-2023 || 11:00 || HG00.506 || On-resonance infrared irradiation of interstellar ice analogues
|-
| Gerrit C. Groenenboom || TCC || Tuesday, June-13-2023 || 11:00 || HG00.506 || Diabatic states for CCH+
|-
| Kevin Perez Alvarez || Groningen || MONDAY, June-12-2023 || 13:30 || HG02.032 || Radiative Association of Diatomic Molecules: in the Interstellar Medium
|-
| Roel van de Ven || TCC || Tuesday, June-06-2023 || 11:00 || HG00.506 || Building blocks for accelerating conformational search using vibrational spectra
|-
| Joseph Salaris || TCC || Tuesday, May-30-2023 || 11:00 || HG00.310 || Kinetic Monte Carlo (KMC) simulation of interstellar ice layers
|-
| Brian Ferrari || Leiden || Tuesday, May-23-2023 || 11:00 || HG00.303 || Floating in Space: How to Treat the Weak Interaction between CO Molecules in Interstellar Ices
|-
| Bernd Ensing || UvA || Wednesday, May-17-2023 || 10:15 || HG00.514 || Chemical data science entering the fifth paradigm of scientific discoveryspectroscopy in thermotropic Liquid Crystals
|-
| Balakrishnan Naduvalath || University of Nevada || Monday, May-15-2023 || 11:00 || HG00.303 || Chemistry in the Extreme Quantum Regime
|-
| Laura Cattaneo || Max-Planck-Institut,Heidelberg || Thursday, May-11-2023 || 16:30 || HG00.310 || THz spectroscopy in thermotropic Liquid Crystals
|-
| Daniel Stuefer || TCC || Tuesday, May-9-2023 || 11:00 || HG00.506 ||
|-
| Etienne Walraven || TCC || Tuesday, April-11-2023 || 11:00 || HG00.506 || How to become the chosen one: Deterministic tweezer loading of ultracold molecules
|-
| Dipanshu Kumar || TCC || Tuesday, March-21-2023 || 11:00 || HG02.028 || Hybrid QM:QM methods for adsorption of ethanol in H-MFI
|-
| Jacqueline Zeitler || TCC || Tuesday, March-14-2023 || 11:00 || HG02.028 || tba
|-
| Kim Steenbakkers || TCC || Tuesday, March-7-2023 || 11:00 || HG02.028 || The rare-gas effect on Renner-Teller molecules
|-
| Tijs Karman || TCC || Tuesday, February-28-2023 || 11:00 || HG02.028 || Thermalization
|-
| Ad van der Avoird || TCC || Tuesday, February-14-2023 || 11:00 || HG02.028 || Rovibrational transition rates in molecular collisions for astrophysical modeling
|-
| Gilles de Wijs || TCC || Tuesday, February-07-2023 || 11:00 || HG02.028 || Progress report on GIPAW NMR shielding with spin-orbit
|-
| Aleksandra Kiuberis || Groningen || Thursday, December-08-2022 || 11:00 || Zoom || Theoretical study of exotic molecules
|-
| Dipanshu Kumar || TCC || Thursday, November-24-2022 || 11:00 || HG00.506 || Understanding the mechanism of water catalyzed reactions of 2-Methylbenzothiazole using metadynamics
|-
| Amjad Sharafeddien || TCC || Thursday, November-17-2022 || 11:00 || HG00.506 || Field control of molecular collisions
|-
| Ahmad Adam || Wuppertal || Thursday, November-10-2022 || 11:00 || zoom || The Internal Motion of a Free Radical: A Variational Approach
|-
| Nicolo' Villa || Polimi Milano || Thursday, November-03-2022 || 11:00 || HG00.506 || Modelling the adsorption of organic friction modifiers on steel surfaces
|-
| Roel van de Ven || TCC || Thursday, October-27-2022 || 11:00 || HG00.506 || Accelerating the conformational search by combining neural networks and vibrational spectroscopy
|-
| Kim Steenbakkers || FELIX+TCC || Thursday, October-20-2022 || 11:00 || HG00.506 || Probing covalent binding of noble gases: Proof of principle study with ArOH+
|-
| Carlos Rocha || Leiden || Thursday, October-06-2022 || 11:00 || HG00.506 and Zoom || Potential energy surfaces of astrochemically relevant molecules: a short story in several acts
|-
| Tom Speelman || TCC || Thursday, September-29-2022 || 11:00 || HG00.506 || Molecular Dynamics of CO2, H2O and H2 in Mg-MOF74
|-
| Marijn Man|| TCC || Thursday, September-1-2022 || 11:00 || HG03.085 and Zoom || Practice for CHAINS -- short talk
|-
| Jop Wolffs || TCC || Tuesday, July-12-2022 || 15:00 || HG03.054 and Zoom || A DFT study of the magneto-elastic and magnetocaloric properties of new candidate materials for room temperature refrigeration
|-
| Gilles A. de Wijs || TCC || Tuesday, July-05-2022 || 11:00 || HG02.053 and Zoom || Developments concerning NMR parameters: testing and application
|-
| Lele Fang || TCC || Tuesday, June-28-2022 || 11:00 || HG02.053 and Zoom || Investigation of anion mobility in YOH with computational first-principles methods
|-
| Daria Galimberti || TCC || Tuesday, June-21-2022 || 11:00 || HG03.085 and Zoom || Vibrational Circular Dichroism from DFT-MD simulations
|-
| Bas van Beek || VU || Tuesday, June-14-2022 || 11:00 || Zoom || CAT: A Compound Attachment Tool for the construction of composite organic-inorganic chemical species
|-
| Dipanshu Kumar || TCC || Tuesday, June-07-2022 || 11:00 || HG03.085 and Zoom || Hybrid QM:QM methods for adsorption of ethanol in H-MFI
|-
| Prof. Gerrit Groenenboom || TCC || Tuesday, May-31-2022 || 11:00 || HG03.085 and Zoom || Computing intensities in Renner-Teller spectra
|-
| Pascal Vermeeren || VU || Tuesday, May-24-2022 || 11:00 || Zoom || Iminium Catalysis and the Story of Asynchronicity
|-
| Tijs Karman || TCC || Tuesday, May-10-2022 || 11:00 || HG03.085 and zoom || Improv
|-
| Bauke Smits || Leiden || Tuesday, April-26-2022 || 11:00 || Zoom || Accurate Description of the Quantum Dynamical Surface Temperature Effects on the Dissociative Chemisorption of H2 from Cu(111)
|-
| Malek Ben Khalifa || KU Leuven || Tuesday, April-05-2022 || 11:00 || Zoom || Inelastic scattering of interstellar Methyl isocyanide (CH3NC) by Helium : Cross-sections and rate coefficients for A− and E−CH3NC-He
|-
| Gijs Schaftenaar || TCC || Tuesday, March-29-2022 || 11:00 || Zoom || tba
|-
| Erwan Privat || TCC || Tuesday, March-22-2022 || 11:00 || Zoom || tba
|-
| Marijn Man || TCC || Tuesday, March-8-2022 || 11:00 || Zoom || tba
|-
| Prof. Herma Cuppen || TCC || Tuesday, February-22-2022 || 11:00 || Zoom || tba
|-
| Alberto Pérez de Alba Ortíz || Utrecht || Tuesday, February-15-2022 || 11:00 || Zoom || Traversing the free-energy pathways of intricate biomolecular processes
|-
| Etienne Walraven || TCC || Tuesday, February-8-2022 || 11:00 || Zoom || Nuclear tunneling events in low-temperature glasses
|-
| Ad van der Avoird || TCC || Tuesday, February-1-2022 || 11:00 || Zoom || The ammonia dimer story
|-
| Bernadette Mohr || UvA || Tuesday, December-14-2021 || 11:00 || Zoom || Rational discovery of cardiolipin-selective small molecules by coarse-grained high-throughput simulations
|-
| Saba Ghasemlou || TCC || Tuesday, November-23-2021 || 11:00 || Zoom || tba
|-
| Maximilian Menger || Groningen || Tuesday, November-16-2021 || 11:00 || Zoom || Non-adiabatic Molecular Dynamics: A data-driven approach
|-
| Prof. Herma Cuppen || TCC || Tuesday, November-02-2021 || 11:00 || Zoom || Energy dissipation and restructuring in interstellar ice
|-
| Jesús Pérez Ríos || Fritz Haber || Tuesday, October-26-2021 || 11:00 || Zoom || Few-body processes in atom-ion hybrid systems
|-
| Dipanshu Kumar || TCC || Tuesday, October-19-2021 || 11:00 || Zoom || Energy transfer in formaldehyde-graphene collision
|-
| Alice Cuzzocrea || Twente || Tuesday, October-05-2021 || 11:00 || Zoom || Modeling photo-excitations with quantum Monte Carlo
|-
| Prof. Gerrit Groenenboom || TCC || Tuesday, September-28-2021 || 11:00 || Zoom || Anharmonic vibrations
|-
| Caroline Stadler || TCC || Tuesday, July-27-2021 || 11:00 || Zoom || The gas-grain modelling of the chemical evolution of molecular clouds as a function of metallicity
|-
| Flavio Siro Brigiano || VU Brussel || Tuesday, July-22-2021 || 11:00 || Zoom || Reactivity at aqueous interfaces by enhanced sampling MD simulations
|-
| MSc Saba Ghasemlou || TCC || Tuesday, July-13-2021 || 11:00 || Zoom || Simulation of the phase transition in DL-methionine
|-
| Erwan Privat || TCC || Tuesday, July-06-2021 || 11:00 || Zoom || Quantum dynamics of the oxygen isotopic exchange: lifetimes of metastable states of the ozone intermediate complex
|-
| Fabian Berger || HU Berlin || Tuesday, June-29-2021 || 11:00 || Zoom || MD Simulations with Chemical Accuracy - Adsorption in Zeolites
|-
| Daria Galimberti || TCC || Tuesday, June-22-2021 || 11:00 || Zoom || Vibrational specrtra from MD simulations: strengths and weaknesses
|-
| Lieke Geessinck || TCC || Tuesday, June-15-2021 || 11:00 || Zoom || Potential energy surfaces of the tagged Renner Teller ion C2H+
|-
| Mattew D. Frye || Durham University || Tuesday, June-08-2021 || 11:00 || Zoom || tba
|-
| Prof. Herma Cuppen || TCC || Tuesday, June-01-2021 || 11:00 || Zoom || tba
|-
| MSc Kim Steenbakkers || FELIX+TCC || Tuesday, May-25-2021 || 11:00 || Zoom || Elucidation of Renner-Teller and spin-orbit splitting patterns for Ne-C2H+ weakly bound complex
|-
|}

== History, 2011-2016 ==
[http://www.theochem.ru.nl/meeting.html Meetings 2011-2016]

Draft

2024-09-13T14:40:45Z

Gerritg:

== Research ==
Our group has five PIs. We frequently collaborate, but we all
have a somewhat different primary focus. The focus of Prof. Herma Cuppen
is the solid state and she uses molecular dynamics and kinetic
Monte Carlo methods to study crystals and surfaces.
Dr. Daria Galimberti studies vibrations of molecules and is interested
in the condesed phase and tribology.
Dr. Gilles de Wijs works on developing electronic structure methods
for crystals and the computation of NMR properties.
The focus of dr. Tijs Karman is the study of ultracold collisions
and quantum gases with applications in quantum computing and simulation.
Professor Groenenboom studies molecular collisions and spectroscopy, with
a particular interest in open-shell systems and electronically excited states.

Draft

2024-09-13T14:21:57Z

Gerritg:

Our group has five PIs. We frequently collaborate, but we all
have a somewhat different primary focus. The focus of Prof. Herma Cuppen
is the solid state and she uses molecular dynamics and kinetic
Monte Carlo methods to study crystals and surfaces.
Dr. Daria Galimberti studies vibrations of molecules and is interested
in the condesed phase and tribology.
Dr. Gilles de Wijs works on developing electronic structure methods
for crystals and the computation of NMR properties.
The focus of dr. Tijs Karman is the study of ultracold collisions
and quantum gases with applications in quantum computing and simulation.
Professor Groenenboom studies molecular collisions and spectroscopy, with
a particular interest in open-shell systems and electronically excited states.

Draft

2024-09-13T14:20:12Z

Gerritg: draft

Our group has five PIs. We frequently collaborate, but we all
have a somewhat different focus. The focus of Prof. Herma Cuppen
is the solid state and she uses molecular dynamics and kinetic
Monte Carlo methods to study crystals and surfaces.
Dr. Daria Galimberti studies vibrations of molecules and is interested
in the condesed phase and tribology.
Dr. Gilles de Wijs works on developing electronic structure methods
for crystals and the computation of NMR properties.
The focus of dr. Tijs Karman is the study of ultracold collisions
and quantum gases with applications in quantum computing and simulation.
Professor Groenenboom studies molecular collisions and spectroscopy, with
a particular interest in open-shell systems and electronically excited states.

Groupmeeting

2024-06-20T15:35:27Z

Gerritg: /* Preliminary schedule, subject to change */

== Preliminary schedule, subject to change ==

11am -- 12noon on Thursdays

* HG01.029, 27 Jun, Gilles de Wijs
* HG0?.???, 04 Jul, Tobias Dijkhuis

== Group meeting schedule Theoretical and Computational Chemistry ==

{| class="wikitable"
! Name !! from !! date !! time !! location || title
|-
| Gilles de Wijs || TCC || Thursday, June-27-2024 || 11:00 || HG01.029 ||
|-
| Dipanshu Kumar || TCC || Thursday, June-20-2024 || 11:00 || HG01.029 || The fate of the hesitating proton: Ethanol Adsorption in H-MFI
|-
| Ad van der Avoird || TCC || Thursday, June-13-2024 || 11:00 || HG01.029 || Para-ortho H2 conversion by collisions with O2 and NO
|-
| Joseph Salaris || TCC || Thursday, June-06-2024 || 11:00 || HG00.065 || Project update: development of grid KMC model
|-
| Jesse Voorhorts || Deventer || Thursday, May-23-2024 || 11:00 || HG00.065 ||
|-
| Tom Speelman || TCC || Thursday, May-16-2024 || 11:00 || HG00.065 || Spin-Orbit Coupled Calculation of NMR Shieldings
|-
| Marlene Bosquez || Budapest || Thursday, April-25-2024 || 11:00 || HG00.065 || Raman spectroscopy of thymine and uracil
|-
| Tijs Karman || RU || Thursday, April-18-2024 || 11:00 || HG00.304 || BEC of dipolar molecules
|-
| Jasper v/d Kraats || TU/e || Thursday, April-11-2024 || 11:00 || HG00.304 || Non-equilibrium correlation dynamics in the unitary Bose gas
|-
| Etienne Walraven || TCC || Tuesday, April-02-2024 || 11:00 || HG00.023 || Ultracold molecules: how not to lose them -- A step towards larger molecular quantum computers
|-
| Herma Cuppen || TCC || Tuesday, March-26-2024 || 11:00 || HG01.029 ||
|-
| Yuly Chamorro Mena || Groningen || Tuesday, March-19-2024 || 11:00 || HG01.029 ||
|-
| Roel van de Ven || TCC || Tuesday, March-05-2024 || 11:00 || HG01.029 || Building blocks for accelerating conformational search using vibrational spectra and machine learning
|-
| Etienne Walraven || TCC || Tuesday, February-20-2024 || 11:00 || HG01.029 || Rotational Repulsion: Rotational state dependence of interactions between polar molecules
|-
| Hashem Jabor || TCC || Tuesday, February-13-2024 || 11:00 || HG00.308 ||
|-
| Sasha Kiuberis || TCC || Tuesday, February-06-2024 || 11:00 || HG00.308 ||
|-
| Joseph Salaris || TCC || Tuesday, December-12-2023 || 11:00 || Mercator 3, 03.057 || ERS Ice Age modeling project
|-
| Zeno van den Heuvel || TCC || Tuesday, December-05-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Kevin Pérez || TCC || Tuesday, November-21-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Nikhila Chandran || TCC || Tuesday, November-14-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Tobias Dijkhuis || TCC || Tuesday, November-07-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Dian Schrauwen || TCC || Tuesday, October-31-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Dipanshu Kumar || TCC || Tuesday, October-24-2023 || 11:00 || Mercator 3, 03.057 || Revealing the unique role of water in the formation of benzothiazoles
|-
| Marijn Man || TCC || Tuesday, October-03-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Tom Speelman || TCC || Tuesday, July-04-2023 || 11:00 || HG00.506 || Double-edged approach to Ab Initio Solid-state NMR Shieldings
|-
| Dian Schrauwen || TCC || Tuesday, June-20-2023 || 11:00 || HG00.506 || On-resonance infrared irradiation of interstellar ice analogues
|-
| Gerrit C. Groenenboom || TCC || Tuesday, June-13-2023 || 11:00 || HG00.506 || Diabatic states for CCH+
|-
| Kevin Perez Alvarez || Groningen || MONDAY, June-12-2023 || 13:30 || HG02.032 || Radiative Association of Diatomic Molecules: in the Interstellar Medium
|-
| Roel van de Ven || TCC || Tuesday, June-06-2023 || 11:00 || HG00.506 || Building blocks for accelerating conformational search using vibrational spectra
|-
| Joseph Salaris || TCC || Tuesday, May-30-2023 || 11:00 || HG00.310 || Kinetic Monte Carlo (KMC) simulation of interstellar ice layers
|-
| Brian Ferrari || Leiden || Tuesday, May-23-2023 || 11:00 || HG00.303 || Floating in Space: How to Treat the Weak Interaction between CO Molecules in Interstellar Ices
|-
| Bernd Ensing || UvA || Wednesday, May-17-2023 || 10:15 || HG00.514 || Chemical data science entering the fifth paradigm of scientific discoveryspectroscopy in thermotropic Liquid Crystals
|-
| Balakrishnan Naduvalath || University of Nevada || Monday, May-15-2023 || 11:00 || HG00.303 || Chemistry in the Extreme Quantum Regime
|-
| Laura Cattaneo || Max-Planck-Institut,Heidelberg || Thursday, May-11-2023 || 16:30 || HG00.310 || THz spectroscopy in thermotropic Liquid Crystals
|-
| Daniel Stuefer || TCC || Tuesday, May-9-2023 || 11:00 || HG00.506 ||
|-
| Etienne Walraven || TCC || Tuesday, April-11-2023 || 11:00 || HG00.506 || How to become the chosen one: Deterministic tweezer loading of ultracold molecules
|-
| Dipanshu Kumar || TCC || Tuesday, March-21-2023 || 11:00 || HG02.028 || Hybrid QM:QM methods for adsorption of ethanol in H-MFI
|-
| Jacqueline Zeitler || TCC || Tuesday, March-14-2023 || 11:00 || HG02.028 || tba
|-
| Kim Steenbakkers || TCC || Tuesday, March-7-2023 || 11:00 || HG02.028 || The rare-gas effect on Renner-Teller molecules
|-
| Tijs Karman || TCC || Tuesday, February-28-2023 || 11:00 || HG02.028 || Thermalization
|-
| Ad van der Avoird || TCC || Tuesday, February-14-2023 || 11:00 || HG02.028 || Rovibrational transition rates in molecular collisions for astrophysical modeling
|-
| Gilles de Wijs || TCC || Tuesday, February-07-2023 || 11:00 || HG02.028 || Progress report on GIPAW NMR shielding with spin-orbit
|-
| Aleksandra Kiuberis || Groningen || Thursday, December-08-2022 || 11:00 || Zoom || Theoretical study of exotic molecules
|-
| Dipanshu Kumar || TCC || Thursday, November-24-2022 || 11:00 || HG00.506 || Understanding the mechanism of water catalyzed reactions of 2-Methylbenzothiazole using metadynamics
|-
| Amjad Sharafeddien || TCC || Thursday, November-17-2022 || 11:00 || HG00.506 || Field control of molecular collisions
|-
| Ahmad Adam || Wuppertal || Thursday, November-10-2022 || 11:00 || zoom || The Internal Motion of a Free Radical: A Variational Approach
|-
| Nicolo' Villa || Polimi Milano || Thursday, November-03-2022 || 11:00 || HG00.506 || Modelling the adsorption of organic friction modifiers on steel surfaces
|-
| Roel van de Ven || TCC || Thursday, October-27-2022 || 11:00 || HG00.506 || Accelerating the conformational search by combining neural networks and vibrational spectroscopy
|-
| Kim Steenbakkers || FELIX+TCC || Thursday, October-20-2022 || 11:00 || HG00.506 || Probing covalent binding of noble gases: Proof of principle study with ArOH+
|-
| Carlos Rocha || Leiden || Thursday, October-06-2022 || 11:00 || HG00.506 and Zoom || Potential energy surfaces of astrochemically relevant molecules: a short story in several acts
|-
| Tom Speelman || TCC || Thursday, September-29-2022 || 11:00 || HG00.506 || Molecular Dynamics of CO2, H2O and H2 in Mg-MOF74
|-
| Marijn Man|| TCC || Thursday, September-1-2022 || 11:00 || HG03.085 and Zoom || Practice for CHAINS -- short talk
|-
| Jop Wolffs || TCC || Tuesday, July-12-2022 || 15:00 || HG03.054 and Zoom || A DFT study of the magneto-elastic and magnetocaloric properties of new candidate materials for room temperature refrigeration
|-
| Gilles A. de Wijs || TCC || Tuesday, July-05-2022 || 11:00 || HG02.053 and Zoom || Developments concerning NMR parameters: testing and application
|-
| Lele Fang || TCC || Tuesday, June-28-2022 || 11:00 || HG02.053 and Zoom || Investigation of anion mobility in YOH with computational first-principles methods
|-
| Daria Galimberti || TCC || Tuesday, June-21-2022 || 11:00 || HG03.085 and Zoom || Vibrational Circular Dichroism from DFT-MD simulations
|-
| Bas van Beek || VU || Tuesday, June-14-2022 || 11:00 || Zoom || CAT: A Compound Attachment Tool for the construction of composite organic-inorganic chemical species
|-
| Dipanshu Kumar || TCC || Tuesday, June-07-2022 || 11:00 || HG03.085 and Zoom || Hybrid QM:QM methods for adsorption of ethanol in H-MFI
|-
| Prof. Gerrit Groenenboom || TCC || Tuesday, May-31-2022 || 11:00 || HG03.085 and Zoom || Computing intensities in Renner-Teller spectra
|-
| Pascal Vermeeren || VU || Tuesday, May-24-2022 || 11:00 || Zoom || Iminium Catalysis and the Story of Asynchronicity
|-
| Tijs Karman || TCC || Tuesday, May-10-2022 || 11:00 || HG03.085 and zoom || Improv
|-
| Bauke Smits || Leiden || Tuesday, April-26-2022 || 11:00 || Zoom || Accurate Description of the Quantum Dynamical Surface Temperature Effects on the Dissociative Chemisorption of H2 from Cu(111)
|-
| Malek Ben Khalifa || KU Leuven || Tuesday, April-05-2022 || 11:00 || Zoom || Inelastic scattering of interstellar Methyl isocyanide (CH3NC) by Helium : Cross-sections and rate coefficients for A− and E−CH3NC-He
|-
| Gijs Schaftenaar || TCC || Tuesday, March-29-2022 || 11:00 || Zoom || tba
|-
| Erwan Privat || TCC || Tuesday, March-22-2022 || 11:00 || Zoom || tba
|-
| Marijn Man || TCC || Tuesday, March-8-2022 || 11:00 || Zoom || tba
|-
| Prof. Herma Cuppen || TCC || Tuesday, February-22-2022 || 11:00 || Zoom || tba
|-
| Alberto Pérez de Alba Ortíz || Utrecht || Tuesday, February-15-2022 || 11:00 || Zoom || Traversing the free-energy pathways of intricate biomolecular processes
|-
| Etienne Walraven || TCC || Tuesday, February-8-2022 || 11:00 || Zoom || Nuclear tunneling events in low-temperature glasses
|-
| Ad van der Avoird || TCC || Tuesday, February-1-2022 || 11:00 || Zoom || The ammonia dimer story
|-
| Bernadette Mohr || UvA || Tuesday, December-14-2021 || 11:00 || Zoom || Rational discovery of cardiolipin-selective small molecules by coarse-grained high-throughput simulations
|-
| Saba Ghasemlou || TCC || Tuesday, November-23-2021 || 11:00 || Zoom || tba
|-
| Maximilian Menger || Groningen || Tuesday, November-16-2021 || 11:00 || Zoom || Non-adiabatic Molecular Dynamics: A data-driven approach
|-
| Prof. Herma Cuppen || TCC || Tuesday, November-02-2021 || 11:00 || Zoom || Energy dissipation and restructuring in interstellar ice
|-
| Jesús Pérez Ríos || Fritz Haber || Tuesday, October-26-2021 || 11:00 || Zoom || Few-body processes in atom-ion hybrid systems
|-
| Dipanshu Kumar || TCC || Tuesday, October-19-2021 || 11:00 || Zoom || Energy transfer in formaldehyde-graphene collision
|-
| Alice Cuzzocrea || Twente || Tuesday, October-05-2021 || 11:00 || Zoom || Modeling photo-excitations with quantum Monte Carlo
|-
| Prof. Gerrit Groenenboom || TCC || Tuesday, September-28-2021 || 11:00 || Zoom || Anharmonic vibrations
|-
| Caroline Stadler || TCC || Tuesday, July-27-2021 || 11:00 || Zoom || The gas-grain modelling of the chemical evolution of molecular clouds as a function of metallicity
|-
| Flavio Siro Brigiano || VU Brussel || Tuesday, July-22-2021 || 11:00 || Zoom || Reactivity at aqueous interfaces by enhanced sampling MD simulations
|-
| MSc Saba Ghasemlou || TCC || Tuesday, July-13-2021 || 11:00 || Zoom || Simulation of the phase transition in DL-methionine
|-
| Erwan Privat || TCC || Tuesday, July-06-2021 || 11:00 || Zoom || Quantum dynamics of the oxygen isotopic exchange: lifetimes of metastable states of the ozone intermediate complex
|-
| Fabian Berger || HU Berlin || Tuesday, June-29-2021 || 11:00 || Zoom || MD Simulations with Chemical Accuracy - Adsorption in Zeolites
|-
| Daria Galimberti || TCC || Tuesday, June-22-2021 || 11:00 || Zoom || Vibrational specrtra from MD simulations: strengths and weaknesses
|-
| Lieke Geessinck || TCC || Tuesday, June-15-2021 || 11:00 || Zoom || Potential energy surfaces of the tagged Renner Teller ion C2H+
|-
| Mattew D. Frye || Durham University || Tuesday, June-08-2021 || 11:00 || Zoom || tba
|-
| Prof. Herma Cuppen || TCC || Tuesday, June-01-2021 || 11:00 || Zoom || tba
|-
| MSc Kim Steenbakkers || FELIX+TCC || Tuesday, May-25-2021 || 11:00 || Zoom || Elucidation of Renner-Teller and spin-orbit splitting patterns for Ne-C2H+ weakly bound complex
|-
|}

== History, 2011-2016 ==
[http://www.theochem.ru.nl/meeting.html Meetings 2011-2016]

Groupmeeting

2024-06-20T15:35:01Z

Gerritg: /* Preliminary schedule, subject to change */

== Preliminary schedule, subject to change ==

11am -- 12noon on Thursdays

* HG01.029, 27 Jun, Gilles
* HG0?.???, 04 Jul, Tobias Dijkhuis

== Group meeting schedule Theoretical and Computational Chemistry ==

{| class="wikitable"
! Name !! from !! date !! time !! location || title
|-
| Gilles de Wijs || TCC || Thursday, June-27-2024 || 11:00 || HG01.029 ||
|-
| Dipanshu Kumar || TCC || Thursday, June-20-2024 || 11:00 || HG01.029 || The fate of the hesitating proton: Ethanol Adsorption in H-MFI
|-
| Ad van der Avoird || TCC || Thursday, June-13-2024 || 11:00 || HG01.029 || Para-ortho H2 conversion by collisions with O2 and NO
|-
| Joseph Salaris || TCC || Thursday, June-06-2024 || 11:00 || HG00.065 || Project update: development of grid KMC model
|-
| Jesse Voorhorts || Deventer || Thursday, May-23-2024 || 11:00 || HG00.065 ||
|-
| Tom Speelman || TCC || Thursday, May-16-2024 || 11:00 || HG00.065 || Spin-Orbit Coupled Calculation of NMR Shieldings
|-
| Marlene Bosquez || Budapest || Thursday, April-25-2024 || 11:00 || HG00.065 || Raman spectroscopy of thymine and uracil
|-
| Tijs Karman || RU || Thursday, April-18-2024 || 11:00 || HG00.304 || BEC of dipolar molecules
|-
| Jasper v/d Kraats || TU/e || Thursday, April-11-2024 || 11:00 || HG00.304 || Non-equilibrium correlation dynamics in the unitary Bose gas
|-
| Etienne Walraven || TCC || Tuesday, April-02-2024 || 11:00 || HG00.023 || Ultracold molecules: how not to lose them -- A step towards larger molecular quantum computers
|-
| Herma Cuppen || TCC || Tuesday, March-26-2024 || 11:00 || HG01.029 ||
|-
| Yuly Chamorro Mena || Groningen || Tuesday, March-19-2024 || 11:00 || HG01.029 ||
|-
| Roel van de Ven || TCC || Tuesday, March-05-2024 || 11:00 || HG01.029 || Building blocks for accelerating conformational search using vibrational spectra and machine learning
|-
| Etienne Walraven || TCC || Tuesday, February-20-2024 || 11:00 || HG01.029 || Rotational Repulsion: Rotational state dependence of interactions between polar molecules
|-
| Hashem Jabor || TCC || Tuesday, February-13-2024 || 11:00 || HG00.308 ||
|-
| Sasha Kiuberis || TCC || Tuesday, February-06-2024 || 11:00 || HG00.308 ||
|-
| Joseph Salaris || TCC || Tuesday, December-12-2023 || 11:00 || Mercator 3, 03.057 || ERS Ice Age modeling project
|-
| Zeno van den Heuvel || TCC || Tuesday, December-05-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Kevin Pérez || TCC || Tuesday, November-21-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Nikhila Chandran || TCC || Tuesday, November-14-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Tobias Dijkhuis || TCC || Tuesday, November-07-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Dian Schrauwen || TCC || Tuesday, October-31-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Dipanshu Kumar || TCC || Tuesday, October-24-2023 || 11:00 || Mercator 3, 03.057 || Revealing the unique role of water in the formation of benzothiazoles
|-
| Marijn Man || TCC || Tuesday, October-03-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Tom Speelman || TCC || Tuesday, July-04-2023 || 11:00 || HG00.506 || Double-edged approach to Ab Initio Solid-state NMR Shieldings
|-
| Dian Schrauwen || TCC || Tuesday, June-20-2023 || 11:00 || HG00.506 || On-resonance infrared irradiation of interstellar ice analogues
|-
| Gerrit C. Groenenboom || TCC || Tuesday, June-13-2023 || 11:00 || HG00.506 || Diabatic states for CCH+
|-
| Kevin Perez Alvarez || Groningen || MONDAY, June-12-2023 || 13:30 || HG02.032 || Radiative Association of Diatomic Molecules: in the Interstellar Medium
|-
| Roel van de Ven || TCC || Tuesday, June-06-2023 || 11:00 || HG00.506 || Building blocks for accelerating conformational search using vibrational spectra
|-
| Joseph Salaris || TCC || Tuesday, May-30-2023 || 11:00 || HG00.310 || Kinetic Monte Carlo (KMC) simulation of interstellar ice layers
|-
| Brian Ferrari || Leiden || Tuesday, May-23-2023 || 11:00 || HG00.303 || Floating in Space: How to Treat the Weak Interaction between CO Molecules in Interstellar Ices
|-
| Bernd Ensing || UvA || Wednesday, May-17-2023 || 10:15 || HG00.514 || Chemical data science entering the fifth paradigm of scientific discoveryspectroscopy in thermotropic Liquid Crystals
|-
| Balakrishnan Naduvalath || University of Nevada || Monday, May-15-2023 || 11:00 || HG00.303 || Chemistry in the Extreme Quantum Regime
|-
| Laura Cattaneo || Max-Planck-Institut,Heidelberg || Thursday, May-11-2023 || 16:30 || HG00.310 || THz spectroscopy in thermotropic Liquid Crystals
|-
| Daniel Stuefer || TCC || Tuesday, May-9-2023 || 11:00 || HG00.506 ||
|-
| Etienne Walraven || TCC || Tuesday, April-11-2023 || 11:00 || HG00.506 || How to become the chosen one: Deterministic tweezer loading of ultracold molecules
|-
| Dipanshu Kumar || TCC || Tuesday, March-21-2023 || 11:00 || HG02.028 || Hybrid QM:QM methods for adsorption of ethanol in H-MFI
|-
| Jacqueline Zeitler || TCC || Tuesday, March-14-2023 || 11:00 || HG02.028 || tba
|-
| Kim Steenbakkers || TCC || Tuesday, March-7-2023 || 11:00 || HG02.028 || The rare-gas effect on Renner-Teller molecules
|-
| Tijs Karman || TCC || Tuesday, February-28-2023 || 11:00 || HG02.028 || Thermalization
|-
| Ad van der Avoird || TCC || Tuesday, February-14-2023 || 11:00 || HG02.028 || Rovibrational transition rates in molecular collisions for astrophysical modeling
|-
| Gilles de Wijs || TCC || Tuesday, February-07-2023 || 11:00 || HG02.028 || Progress report on GIPAW NMR shielding with spin-orbit
|-
| Aleksandra Kiuberis || Groningen || Thursday, December-08-2022 || 11:00 || Zoom || Theoretical study of exotic molecules
|-
| Dipanshu Kumar || TCC || Thursday, November-24-2022 || 11:00 || HG00.506 || Understanding the mechanism of water catalyzed reactions of 2-Methylbenzothiazole using metadynamics
|-
| Amjad Sharafeddien || TCC || Thursday, November-17-2022 || 11:00 || HG00.506 || Field control of molecular collisions
|-
| Ahmad Adam || Wuppertal || Thursday, November-10-2022 || 11:00 || zoom || The Internal Motion of a Free Radical: A Variational Approach
|-
| Nicolo' Villa || Polimi Milano || Thursday, November-03-2022 || 11:00 || HG00.506 || Modelling the adsorption of organic friction modifiers on steel surfaces
|-
| Roel van de Ven || TCC || Thursday, October-27-2022 || 11:00 || HG00.506 || Accelerating the conformational search by combining neural networks and vibrational spectroscopy
|-
| Kim Steenbakkers || FELIX+TCC || Thursday, October-20-2022 || 11:00 || HG00.506 || Probing covalent binding of noble gases: Proof of principle study with ArOH+
|-
| Carlos Rocha || Leiden || Thursday, October-06-2022 || 11:00 || HG00.506 and Zoom || Potential energy surfaces of astrochemically relevant molecules: a short story in several acts
|-
| Tom Speelman || TCC || Thursday, September-29-2022 || 11:00 || HG00.506 || Molecular Dynamics of CO2, H2O and H2 in Mg-MOF74
|-
| Marijn Man|| TCC || Thursday, September-1-2022 || 11:00 || HG03.085 and Zoom || Practice for CHAINS -- short talk
|-
| Jop Wolffs || TCC || Tuesday, July-12-2022 || 15:00 || HG03.054 and Zoom || A DFT study of the magneto-elastic and magnetocaloric properties of new candidate materials for room temperature refrigeration
|-
| Gilles A. de Wijs || TCC || Tuesday, July-05-2022 || 11:00 || HG02.053 and Zoom || Developments concerning NMR parameters: testing and application
|-
| Lele Fang || TCC || Tuesday, June-28-2022 || 11:00 || HG02.053 and Zoom || Investigation of anion mobility in YOH with computational first-principles methods
|-
| Daria Galimberti || TCC || Tuesday, June-21-2022 || 11:00 || HG03.085 and Zoom || Vibrational Circular Dichroism from DFT-MD simulations
|-
| Bas van Beek || VU || Tuesday, June-14-2022 || 11:00 || Zoom || CAT: A Compound Attachment Tool for the construction of composite organic-inorganic chemical species
|-
| Dipanshu Kumar || TCC || Tuesday, June-07-2022 || 11:00 || HG03.085 and Zoom || Hybrid QM:QM methods for adsorption of ethanol in H-MFI
|-
| Prof. Gerrit Groenenboom || TCC || Tuesday, May-31-2022 || 11:00 || HG03.085 and Zoom || Computing intensities in Renner-Teller spectra
|-
| Pascal Vermeeren || VU || Tuesday, May-24-2022 || 11:00 || Zoom || Iminium Catalysis and the Story of Asynchronicity
|-
| Tijs Karman || TCC || Tuesday, May-10-2022 || 11:00 || HG03.085 and zoom || Improv
|-
| Bauke Smits || Leiden || Tuesday, April-26-2022 || 11:00 || Zoom || Accurate Description of the Quantum Dynamical Surface Temperature Effects on the Dissociative Chemisorption of H2 from Cu(111)
|-
| Malek Ben Khalifa || KU Leuven || Tuesday, April-05-2022 || 11:00 || Zoom || Inelastic scattering of interstellar Methyl isocyanide (CH3NC) by Helium : Cross-sections and rate coefficients for A− and E−CH3NC-He
|-
| Gijs Schaftenaar || TCC || Tuesday, March-29-2022 || 11:00 || Zoom || tba
|-
| Erwan Privat || TCC || Tuesday, March-22-2022 || 11:00 || Zoom || tba
|-
| Marijn Man || TCC || Tuesday, March-8-2022 || 11:00 || Zoom || tba
|-
| Prof. Herma Cuppen || TCC || Tuesday, February-22-2022 || 11:00 || Zoom || tba
|-
| Alberto Pérez de Alba Ortíz || Utrecht || Tuesday, February-15-2022 || 11:00 || Zoom || Traversing the free-energy pathways of intricate biomolecular processes
|-
| Etienne Walraven || TCC || Tuesday, February-8-2022 || 11:00 || Zoom || Nuclear tunneling events in low-temperature glasses
|-
| Ad van der Avoird || TCC || Tuesday, February-1-2022 || 11:00 || Zoom || The ammonia dimer story
|-
| Bernadette Mohr || UvA || Tuesday, December-14-2021 || 11:00 || Zoom || Rational discovery of cardiolipin-selective small molecules by coarse-grained high-throughput simulations
|-
| Saba Ghasemlou || TCC || Tuesday, November-23-2021 || 11:00 || Zoom || tba
|-
| Maximilian Menger || Groningen || Tuesday, November-16-2021 || 11:00 || Zoom || Non-adiabatic Molecular Dynamics: A data-driven approach
|-
| Prof. Herma Cuppen || TCC || Tuesday, November-02-2021 || 11:00 || Zoom || Energy dissipation and restructuring in interstellar ice
|-
| Jesús Pérez Ríos || Fritz Haber || Tuesday, October-26-2021 || 11:00 || Zoom || Few-body processes in atom-ion hybrid systems
|-
| Dipanshu Kumar || TCC || Tuesday, October-19-2021 || 11:00 || Zoom || Energy transfer in formaldehyde-graphene collision
|-
| Alice Cuzzocrea || Twente || Tuesday, October-05-2021 || 11:00 || Zoom || Modeling photo-excitations with quantum Monte Carlo
|-
| Prof. Gerrit Groenenboom || TCC || Tuesday, September-28-2021 || 11:00 || Zoom || Anharmonic vibrations
|-
| Caroline Stadler || TCC || Tuesday, July-27-2021 || 11:00 || Zoom || The gas-grain modelling of the chemical evolution of molecular clouds as a function of metallicity
|-
| Flavio Siro Brigiano || VU Brussel || Tuesday, July-22-2021 || 11:00 || Zoom || Reactivity at aqueous interfaces by enhanced sampling MD simulations
|-
| MSc Saba Ghasemlou || TCC || Tuesday, July-13-2021 || 11:00 || Zoom || Simulation of the phase transition in DL-methionine
|-
| Erwan Privat || TCC || Tuesday, July-06-2021 || 11:00 || Zoom || Quantum dynamics of the oxygen isotopic exchange: lifetimes of metastable states of the ozone intermediate complex
|-
| Fabian Berger || HU Berlin || Tuesday, June-29-2021 || 11:00 || Zoom || MD Simulations with Chemical Accuracy - Adsorption in Zeolites
|-
| Daria Galimberti || TCC || Tuesday, June-22-2021 || 11:00 || Zoom || Vibrational specrtra from MD simulations: strengths and weaknesses
|-
| Lieke Geessinck || TCC || Tuesday, June-15-2021 || 11:00 || Zoom || Potential energy surfaces of the tagged Renner Teller ion C2H+
|-
| Mattew D. Frye || Durham University || Tuesday, June-08-2021 || 11:00 || Zoom || tba
|-
| Prof. Herma Cuppen || TCC || Tuesday, June-01-2021 || 11:00 || Zoom || tba
|-
| MSc Kim Steenbakkers || FELIX+TCC || Tuesday, May-25-2021 || 11:00 || Zoom || Elucidation of Renner-Teller and spin-orbit splitting patterns for Ne-C2H+ weakly bound complex
|-
|}

== History, 2011-2016 ==
[http://www.theochem.ru.nl/meeting.html Meetings 2011-2016]

Groupmeeting

2024-06-20T15:34:45Z

Gerritg: /* Preliminary schedule, subject to change */

== Preliminary schedule, subject to change ==

11am -- 12noon on Thursdays

* HG01.029, 27 Jun, Gilles
* HG01.029, 04 Jul, Tobias Dijkhuis

== Group meeting schedule Theoretical and Computational Chemistry ==

{| class="wikitable"
! Name !! from !! date !! time !! location || title
|-
| Gilles de Wijs || TCC || Thursday, June-27-2024 || 11:00 || HG01.029 ||
|-
| Dipanshu Kumar || TCC || Thursday, June-20-2024 || 11:00 || HG01.029 || The fate of the hesitating proton: Ethanol Adsorption in H-MFI
|-
| Ad van der Avoird || TCC || Thursday, June-13-2024 || 11:00 || HG01.029 || Para-ortho H2 conversion by collisions with O2 and NO
|-
| Joseph Salaris || TCC || Thursday, June-06-2024 || 11:00 || HG00.065 || Project update: development of grid KMC model
|-
| Jesse Voorhorts || Deventer || Thursday, May-23-2024 || 11:00 || HG00.065 ||
|-
| Tom Speelman || TCC || Thursday, May-16-2024 || 11:00 || HG00.065 || Spin-Orbit Coupled Calculation of NMR Shieldings
|-
| Marlene Bosquez || Budapest || Thursday, April-25-2024 || 11:00 || HG00.065 || Raman spectroscopy of thymine and uracil
|-
| Tijs Karman || RU || Thursday, April-18-2024 || 11:00 || HG00.304 || BEC of dipolar molecules
|-
| Jasper v/d Kraats || TU/e || Thursday, April-11-2024 || 11:00 || HG00.304 || Non-equilibrium correlation dynamics in the unitary Bose gas
|-
| Etienne Walraven || TCC || Tuesday, April-02-2024 || 11:00 || HG00.023 || Ultracold molecules: how not to lose them -- A step towards larger molecular quantum computers
|-
| Herma Cuppen || TCC || Tuesday, March-26-2024 || 11:00 || HG01.029 ||
|-
| Yuly Chamorro Mena || Groningen || Tuesday, March-19-2024 || 11:00 || HG01.029 ||
|-
| Roel van de Ven || TCC || Tuesday, March-05-2024 || 11:00 || HG01.029 || Building blocks for accelerating conformational search using vibrational spectra and machine learning
|-
| Etienne Walraven || TCC || Tuesday, February-20-2024 || 11:00 || HG01.029 || Rotational Repulsion: Rotational state dependence of interactions between polar molecules
|-
| Hashem Jabor || TCC || Tuesday, February-13-2024 || 11:00 || HG00.308 ||
|-
| Sasha Kiuberis || TCC || Tuesday, February-06-2024 || 11:00 || HG00.308 ||
|-
| Joseph Salaris || TCC || Tuesday, December-12-2023 || 11:00 || Mercator 3, 03.057 || ERS Ice Age modeling project
|-
| Zeno van den Heuvel || TCC || Tuesday, December-05-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Kevin Pérez || TCC || Tuesday, November-21-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Nikhila Chandran || TCC || Tuesday, November-14-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Tobias Dijkhuis || TCC || Tuesday, November-07-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Dian Schrauwen || TCC || Tuesday, October-31-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Dipanshu Kumar || TCC || Tuesday, October-24-2023 || 11:00 || Mercator 3, 03.057 || Revealing the unique role of water in the formation of benzothiazoles
|-
| Marijn Man || TCC || Tuesday, October-03-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Tom Speelman || TCC || Tuesday, July-04-2023 || 11:00 || HG00.506 || Double-edged approach to Ab Initio Solid-state NMR Shieldings
|-
| Dian Schrauwen || TCC || Tuesday, June-20-2023 || 11:00 || HG00.506 || On-resonance infrared irradiation of interstellar ice analogues
|-
| Gerrit C. Groenenboom || TCC || Tuesday, June-13-2023 || 11:00 || HG00.506 || Diabatic states for CCH+
|-
| Kevin Perez Alvarez || Groningen || MONDAY, June-12-2023 || 13:30 || HG02.032 || Radiative Association of Diatomic Molecules: in the Interstellar Medium
|-
| Roel van de Ven || TCC || Tuesday, June-06-2023 || 11:00 || HG00.506 || Building blocks for accelerating conformational search using vibrational spectra
|-
| Joseph Salaris || TCC || Tuesday, May-30-2023 || 11:00 || HG00.310 || Kinetic Monte Carlo (KMC) simulation of interstellar ice layers
|-
| Brian Ferrari || Leiden || Tuesday, May-23-2023 || 11:00 || HG00.303 || Floating in Space: How to Treat the Weak Interaction between CO Molecules in Interstellar Ices
|-
| Bernd Ensing || UvA || Wednesday, May-17-2023 || 10:15 || HG00.514 || Chemical data science entering the fifth paradigm of scientific discoveryspectroscopy in thermotropic Liquid Crystals
|-
| Balakrishnan Naduvalath || University of Nevada || Monday, May-15-2023 || 11:00 || HG00.303 || Chemistry in the Extreme Quantum Regime
|-
| Laura Cattaneo || Max-Planck-Institut,Heidelberg || Thursday, May-11-2023 || 16:30 || HG00.310 || THz spectroscopy in thermotropic Liquid Crystals
|-
| Daniel Stuefer || TCC || Tuesday, May-9-2023 || 11:00 || HG00.506 ||
|-
| Etienne Walraven || TCC || Tuesday, April-11-2023 || 11:00 || HG00.506 || How to become the chosen one: Deterministic tweezer loading of ultracold molecules
|-
| Dipanshu Kumar || TCC || Tuesday, March-21-2023 || 11:00 || HG02.028 || Hybrid QM:QM methods for adsorption of ethanol in H-MFI
|-
| Jacqueline Zeitler || TCC || Tuesday, March-14-2023 || 11:00 || HG02.028 || tba
|-
| Kim Steenbakkers || TCC || Tuesday, March-7-2023 || 11:00 || HG02.028 || The rare-gas effect on Renner-Teller molecules
|-
| Tijs Karman || TCC || Tuesday, February-28-2023 || 11:00 || HG02.028 || Thermalization
|-
| Ad van der Avoird || TCC || Tuesday, February-14-2023 || 11:00 || HG02.028 || Rovibrational transition rates in molecular collisions for astrophysical modeling
|-
| Gilles de Wijs || TCC || Tuesday, February-07-2023 || 11:00 || HG02.028 || Progress report on GIPAW NMR shielding with spin-orbit
|-
| Aleksandra Kiuberis || Groningen || Thursday, December-08-2022 || 11:00 || Zoom || Theoretical study of exotic molecules
|-
| Dipanshu Kumar || TCC || Thursday, November-24-2022 || 11:00 || HG00.506 || Understanding the mechanism of water catalyzed reactions of 2-Methylbenzothiazole using metadynamics
|-
| Amjad Sharafeddien || TCC || Thursday, November-17-2022 || 11:00 || HG00.506 || Field control of molecular collisions
|-
| Ahmad Adam || Wuppertal || Thursday, November-10-2022 || 11:00 || zoom || The Internal Motion of a Free Radical: A Variational Approach
|-
| Nicolo' Villa || Polimi Milano || Thursday, November-03-2022 || 11:00 || HG00.506 || Modelling the adsorption of organic friction modifiers on steel surfaces
|-
| Roel van de Ven || TCC || Thursday, October-27-2022 || 11:00 || HG00.506 || Accelerating the conformational search by combining neural networks and vibrational spectroscopy
|-
| Kim Steenbakkers || FELIX+TCC || Thursday, October-20-2022 || 11:00 || HG00.506 || Probing covalent binding of noble gases: Proof of principle study with ArOH+
|-
| Carlos Rocha || Leiden || Thursday, October-06-2022 || 11:00 || HG00.506 and Zoom || Potential energy surfaces of astrochemically relevant molecules: a short story in several acts
|-
| Tom Speelman || TCC || Thursday, September-29-2022 || 11:00 || HG00.506 || Molecular Dynamics of CO2, H2O and H2 in Mg-MOF74
|-
| Marijn Man|| TCC || Thursday, September-1-2022 || 11:00 || HG03.085 and Zoom || Practice for CHAINS -- short talk
|-
| Jop Wolffs || TCC || Tuesday, July-12-2022 || 15:00 || HG03.054 and Zoom || A DFT study of the magneto-elastic and magnetocaloric properties of new candidate materials for room temperature refrigeration
|-
| Gilles A. de Wijs || TCC || Tuesday, July-05-2022 || 11:00 || HG02.053 and Zoom || Developments concerning NMR parameters: testing and application
|-
| Lele Fang || TCC || Tuesday, June-28-2022 || 11:00 || HG02.053 and Zoom || Investigation of anion mobility in YOH with computational first-principles methods
|-
| Daria Galimberti || TCC || Tuesday, June-21-2022 || 11:00 || HG03.085 and Zoom || Vibrational Circular Dichroism from DFT-MD simulations
|-
| Bas van Beek || VU || Tuesday, June-14-2022 || 11:00 || Zoom || CAT: A Compound Attachment Tool for the construction of composite organic-inorganic chemical species
|-
| Dipanshu Kumar || TCC || Tuesday, June-07-2022 || 11:00 || HG03.085 and Zoom || Hybrid QM:QM methods for adsorption of ethanol in H-MFI
|-
| Prof. Gerrit Groenenboom || TCC || Tuesday, May-31-2022 || 11:00 || HG03.085 and Zoom || Computing intensities in Renner-Teller spectra
|-
| Pascal Vermeeren || VU || Tuesday, May-24-2022 || 11:00 || Zoom || Iminium Catalysis and the Story of Asynchronicity
|-
| Tijs Karman || TCC || Tuesday, May-10-2022 || 11:00 || HG03.085 and zoom || Improv
|-
| Bauke Smits || Leiden || Tuesday, April-26-2022 || 11:00 || Zoom || Accurate Description of the Quantum Dynamical Surface Temperature Effects on the Dissociative Chemisorption of H2 from Cu(111)
|-
| Malek Ben Khalifa || KU Leuven || Tuesday, April-05-2022 || 11:00 || Zoom || Inelastic scattering of interstellar Methyl isocyanide (CH3NC) by Helium : Cross-sections and rate coefficients for A− and E−CH3NC-He
|-
| Gijs Schaftenaar || TCC || Tuesday, March-29-2022 || 11:00 || Zoom || tba
|-
| Erwan Privat || TCC || Tuesday, March-22-2022 || 11:00 || Zoom || tba
|-
| Marijn Man || TCC || Tuesday, March-8-2022 || 11:00 || Zoom || tba
|-
| Prof. Herma Cuppen || TCC || Tuesday, February-22-2022 || 11:00 || Zoom || tba
|-
| Alberto Pérez de Alba Ortíz || Utrecht || Tuesday, February-15-2022 || 11:00 || Zoom || Traversing the free-energy pathways of intricate biomolecular processes
|-
| Etienne Walraven || TCC || Tuesday, February-8-2022 || 11:00 || Zoom || Nuclear tunneling events in low-temperature glasses
|-
| Ad van der Avoird || TCC || Tuesday, February-1-2022 || 11:00 || Zoom || The ammonia dimer story
|-
| Bernadette Mohr || UvA || Tuesday, December-14-2021 || 11:00 || Zoom || Rational discovery of cardiolipin-selective small molecules by coarse-grained high-throughput simulations
|-
| Saba Ghasemlou || TCC || Tuesday, November-23-2021 || 11:00 || Zoom || tba
|-
| Maximilian Menger || Groningen || Tuesday, November-16-2021 || 11:00 || Zoom || Non-adiabatic Molecular Dynamics: A data-driven approach
|-
| Prof. Herma Cuppen || TCC || Tuesday, November-02-2021 || 11:00 || Zoom || Energy dissipation and restructuring in interstellar ice
|-
| Jesús Pérez Ríos || Fritz Haber || Tuesday, October-26-2021 || 11:00 || Zoom || Few-body processes in atom-ion hybrid systems
|-
| Dipanshu Kumar || TCC || Tuesday, October-19-2021 || 11:00 || Zoom || Energy transfer in formaldehyde-graphene collision
|-
| Alice Cuzzocrea || Twente || Tuesday, October-05-2021 || 11:00 || Zoom || Modeling photo-excitations with quantum Monte Carlo
|-
| Prof. Gerrit Groenenboom || TCC || Tuesday, September-28-2021 || 11:00 || Zoom || Anharmonic vibrations
|-
| Caroline Stadler || TCC || Tuesday, July-27-2021 || 11:00 || Zoom || The gas-grain modelling of the chemical evolution of molecular clouds as a function of metallicity
|-
| Flavio Siro Brigiano || VU Brussel || Tuesday, July-22-2021 || 11:00 || Zoom || Reactivity at aqueous interfaces by enhanced sampling MD simulations
|-
| MSc Saba Ghasemlou || TCC || Tuesday, July-13-2021 || 11:00 || Zoom || Simulation of the phase transition in DL-methionine
|-
| Erwan Privat || TCC || Tuesday, July-06-2021 || 11:00 || Zoom || Quantum dynamics of the oxygen isotopic exchange: lifetimes of metastable states of the ozone intermediate complex
|-
| Fabian Berger || HU Berlin || Tuesday, June-29-2021 || 11:00 || Zoom || MD Simulations with Chemical Accuracy - Adsorption in Zeolites
|-
| Daria Galimberti || TCC || Tuesday, June-22-2021 || 11:00 || Zoom || Vibrational specrtra from MD simulations: strengths and weaknesses
|-
| Lieke Geessinck || TCC || Tuesday, June-15-2021 || 11:00 || Zoom || Potential energy surfaces of the tagged Renner Teller ion C2H+
|-
| Mattew D. Frye || Durham University || Tuesday, June-08-2021 || 11:00 || Zoom || tba
|-
| Prof. Herma Cuppen || TCC || Tuesday, June-01-2021 || 11:00 || Zoom || tba
|-
| MSc Kim Steenbakkers || FELIX+TCC || Tuesday, May-25-2021 || 11:00 || Zoom || Elucidation of Renner-Teller and spin-orbit splitting patterns for Ne-C2H+ weakly bound complex
|-
|}

== History, 2011-2016 ==
[http://www.theochem.ru.nl/meeting.html Meetings 2011-2016]

Groupmeeting

2024-06-20T15:33:23Z

Gerritg: /* Group meeting schedule Theoretical and Computational Chemistry */

== Preliminary schedule, subject to change ==

11am -- 12noon on Thursdays

* HG01.029, 20 jun, Dipanshu Kumar
* HG01.029, 27 jun, Gilles

== Group meeting schedule Theoretical and Computational Chemistry ==

{| class="wikitable"
! Name !! from !! date !! time !! location || title
|-
| Gilles de Wijs || TCC || Thursday, June-27-2024 || 11:00 || HG01.029 ||
|-
| Dipanshu Kumar || TCC || Thursday, June-20-2024 || 11:00 || HG01.029 || The fate of the hesitating proton: Ethanol Adsorption in H-MFI
|-
| Ad van der Avoird || TCC || Thursday, June-13-2024 || 11:00 || HG01.029 || Para-ortho H2 conversion by collisions with O2 and NO
|-
| Joseph Salaris || TCC || Thursday, June-06-2024 || 11:00 || HG00.065 || Project update: development of grid KMC model
|-
| Jesse Voorhorts || Deventer || Thursday, May-23-2024 || 11:00 || HG00.065 ||
|-
| Tom Speelman || TCC || Thursday, May-16-2024 || 11:00 || HG00.065 || Spin-Orbit Coupled Calculation of NMR Shieldings
|-
| Marlene Bosquez || Budapest || Thursday, April-25-2024 || 11:00 || HG00.065 || Raman spectroscopy of thymine and uracil
|-
| Tijs Karman || RU || Thursday, April-18-2024 || 11:00 || HG00.304 || BEC of dipolar molecules
|-
| Jasper v/d Kraats || TU/e || Thursday, April-11-2024 || 11:00 || HG00.304 || Non-equilibrium correlation dynamics in the unitary Bose gas
|-
| Etienne Walraven || TCC || Tuesday, April-02-2024 || 11:00 || HG00.023 || Ultracold molecules: how not to lose them -- A step towards larger molecular quantum computers
|-
| Herma Cuppen || TCC || Tuesday, March-26-2024 || 11:00 || HG01.029 ||
|-
| Yuly Chamorro Mena || Groningen || Tuesday, March-19-2024 || 11:00 || HG01.029 ||
|-
| Roel van de Ven || TCC || Tuesday, March-05-2024 || 11:00 || HG01.029 || Building blocks for accelerating conformational search using vibrational spectra and machine learning
|-
| Etienne Walraven || TCC || Tuesday, February-20-2024 || 11:00 || HG01.029 || Rotational Repulsion: Rotational state dependence of interactions between polar molecules
|-
| Hashem Jabor || TCC || Tuesday, February-13-2024 || 11:00 || HG00.308 ||
|-
| Sasha Kiuberis || TCC || Tuesday, February-06-2024 || 11:00 || HG00.308 ||
|-
| Joseph Salaris || TCC || Tuesday, December-12-2023 || 11:00 || Mercator 3, 03.057 || ERS Ice Age modeling project
|-
| Zeno van den Heuvel || TCC || Tuesday, December-05-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Kevin Pérez || TCC || Tuesday, November-21-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Nikhila Chandran || TCC || Tuesday, November-14-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Tobias Dijkhuis || TCC || Tuesday, November-07-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Dian Schrauwen || TCC || Tuesday, October-31-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Dipanshu Kumar || TCC || Tuesday, October-24-2023 || 11:00 || Mercator 3, 03.057 || Revealing the unique role of water in the formation of benzothiazoles
|-
| Marijn Man || TCC || Tuesday, October-03-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Tom Speelman || TCC || Tuesday, July-04-2023 || 11:00 || HG00.506 || Double-edged approach to Ab Initio Solid-state NMR Shieldings
|-
| Dian Schrauwen || TCC || Tuesday, June-20-2023 || 11:00 || HG00.506 || On-resonance infrared irradiation of interstellar ice analogues
|-
| Gerrit C. Groenenboom || TCC || Tuesday, June-13-2023 || 11:00 || HG00.506 || Diabatic states for CCH+
|-
| Kevin Perez Alvarez || Groningen || MONDAY, June-12-2023 || 13:30 || HG02.032 || Radiative Association of Diatomic Molecules: in the Interstellar Medium
|-
| Roel van de Ven || TCC || Tuesday, June-06-2023 || 11:00 || HG00.506 || Building blocks for accelerating conformational search using vibrational spectra
|-
| Joseph Salaris || TCC || Tuesday, May-30-2023 || 11:00 || HG00.310 || Kinetic Monte Carlo (KMC) simulation of interstellar ice layers
|-
| Brian Ferrari || Leiden || Tuesday, May-23-2023 || 11:00 || HG00.303 || Floating in Space: How to Treat the Weak Interaction between CO Molecules in Interstellar Ices
|-
| Bernd Ensing || UvA || Wednesday, May-17-2023 || 10:15 || HG00.514 || Chemical data science entering the fifth paradigm of scientific discoveryspectroscopy in thermotropic Liquid Crystals
|-
| Balakrishnan Naduvalath || University of Nevada || Monday, May-15-2023 || 11:00 || HG00.303 || Chemistry in the Extreme Quantum Regime
|-
| Laura Cattaneo || Max-Planck-Institut,Heidelberg || Thursday, May-11-2023 || 16:30 || HG00.310 || THz spectroscopy in thermotropic Liquid Crystals
|-
| Daniel Stuefer || TCC || Tuesday, May-9-2023 || 11:00 || HG00.506 ||
|-
| Etienne Walraven || TCC || Tuesday, April-11-2023 || 11:00 || HG00.506 || How to become the chosen one: Deterministic tweezer loading of ultracold molecules
|-
| Dipanshu Kumar || TCC || Tuesday, March-21-2023 || 11:00 || HG02.028 || Hybrid QM:QM methods for adsorption of ethanol in H-MFI
|-
| Jacqueline Zeitler || TCC || Tuesday, March-14-2023 || 11:00 || HG02.028 || tba
|-
| Kim Steenbakkers || TCC || Tuesday, March-7-2023 || 11:00 || HG02.028 || The rare-gas effect on Renner-Teller molecules
|-
| Tijs Karman || TCC || Tuesday, February-28-2023 || 11:00 || HG02.028 || Thermalization
|-
| Ad van der Avoird || TCC || Tuesday, February-14-2023 || 11:00 || HG02.028 || Rovibrational transition rates in molecular collisions for astrophysical modeling
|-
| Gilles de Wijs || TCC || Tuesday, February-07-2023 || 11:00 || HG02.028 || Progress report on GIPAW NMR shielding with spin-orbit
|-
| Aleksandra Kiuberis || Groningen || Thursday, December-08-2022 || 11:00 || Zoom || Theoretical study of exotic molecules
|-
| Dipanshu Kumar || TCC || Thursday, November-24-2022 || 11:00 || HG00.506 || Understanding the mechanism of water catalyzed reactions of 2-Methylbenzothiazole using metadynamics
|-
| Amjad Sharafeddien || TCC || Thursday, November-17-2022 || 11:00 || HG00.506 || Field control of molecular collisions
|-
| Ahmad Adam || Wuppertal || Thursday, November-10-2022 || 11:00 || zoom || The Internal Motion of a Free Radical: A Variational Approach
|-
| Nicolo' Villa || Polimi Milano || Thursday, November-03-2022 || 11:00 || HG00.506 || Modelling the adsorption of organic friction modifiers on steel surfaces
|-
| Roel van de Ven || TCC || Thursday, October-27-2022 || 11:00 || HG00.506 || Accelerating the conformational search by combining neural networks and vibrational spectroscopy
|-
| Kim Steenbakkers || FELIX+TCC || Thursday, October-20-2022 || 11:00 || HG00.506 || Probing covalent binding of noble gases: Proof of principle study with ArOH+
|-
| Carlos Rocha || Leiden || Thursday, October-06-2022 || 11:00 || HG00.506 and Zoom || Potential energy surfaces of astrochemically relevant molecules: a short story in several acts
|-
| Tom Speelman || TCC || Thursday, September-29-2022 || 11:00 || HG00.506 || Molecular Dynamics of CO2, H2O and H2 in Mg-MOF74
|-
| Marijn Man|| TCC || Thursday, September-1-2022 || 11:00 || HG03.085 and Zoom || Practice for CHAINS -- short talk
|-
| Jop Wolffs || TCC || Tuesday, July-12-2022 || 15:00 || HG03.054 and Zoom || A DFT study of the magneto-elastic and magnetocaloric properties of new candidate materials for room temperature refrigeration
|-
| Gilles A. de Wijs || TCC || Tuesday, July-05-2022 || 11:00 || HG02.053 and Zoom || Developments concerning NMR parameters: testing and application
|-
| Lele Fang || TCC || Tuesday, June-28-2022 || 11:00 || HG02.053 and Zoom || Investigation of anion mobility in YOH with computational first-principles methods
|-
| Daria Galimberti || TCC || Tuesday, June-21-2022 || 11:00 || HG03.085 and Zoom || Vibrational Circular Dichroism from DFT-MD simulations
|-
| Bas van Beek || VU || Tuesday, June-14-2022 || 11:00 || Zoom || CAT: A Compound Attachment Tool for the construction of composite organic-inorganic chemical species
|-
| Dipanshu Kumar || TCC || Tuesday, June-07-2022 || 11:00 || HG03.085 and Zoom || Hybrid QM:QM methods for adsorption of ethanol in H-MFI
|-
| Prof. Gerrit Groenenboom || TCC || Tuesday, May-31-2022 || 11:00 || HG03.085 and Zoom || Computing intensities in Renner-Teller spectra
|-
| Pascal Vermeeren || VU || Tuesday, May-24-2022 || 11:00 || Zoom || Iminium Catalysis and the Story of Asynchronicity
|-
| Tijs Karman || TCC || Tuesday, May-10-2022 || 11:00 || HG03.085 and zoom || Improv
|-
| Bauke Smits || Leiden || Tuesday, April-26-2022 || 11:00 || Zoom || Accurate Description of the Quantum Dynamical Surface Temperature Effects on the Dissociative Chemisorption of H2 from Cu(111)
|-
| Malek Ben Khalifa || KU Leuven || Tuesday, April-05-2022 || 11:00 || Zoom || Inelastic scattering of interstellar Methyl isocyanide (CH3NC) by Helium : Cross-sections and rate coefficients for A− and E−CH3NC-He
|-
| Gijs Schaftenaar || TCC || Tuesday, March-29-2022 || 11:00 || Zoom || tba
|-
| Erwan Privat || TCC || Tuesday, March-22-2022 || 11:00 || Zoom || tba
|-
| Marijn Man || TCC || Tuesday, March-8-2022 || 11:00 || Zoom || tba
|-
| Prof. Herma Cuppen || TCC || Tuesday, February-22-2022 || 11:00 || Zoom || tba
|-
| Alberto Pérez de Alba Ortíz || Utrecht || Tuesday, February-15-2022 || 11:00 || Zoom || Traversing the free-energy pathways of intricate biomolecular processes
|-
| Etienne Walraven || TCC || Tuesday, February-8-2022 || 11:00 || Zoom || Nuclear tunneling events in low-temperature glasses
|-
| Ad van der Avoird || TCC || Tuesday, February-1-2022 || 11:00 || Zoom || The ammonia dimer story
|-
| Bernadette Mohr || UvA || Tuesday, December-14-2021 || 11:00 || Zoom || Rational discovery of cardiolipin-selective small molecules by coarse-grained high-throughput simulations
|-
| Saba Ghasemlou || TCC || Tuesday, November-23-2021 || 11:00 || Zoom || tba
|-
| Maximilian Menger || Groningen || Tuesday, November-16-2021 || 11:00 || Zoom || Non-adiabatic Molecular Dynamics: A data-driven approach
|-
| Prof. Herma Cuppen || TCC || Tuesday, November-02-2021 || 11:00 || Zoom || Energy dissipation and restructuring in interstellar ice
|-
| Jesús Pérez Ríos || Fritz Haber || Tuesday, October-26-2021 || 11:00 || Zoom || Few-body processes in atom-ion hybrid systems
|-
| Dipanshu Kumar || TCC || Tuesday, October-19-2021 || 11:00 || Zoom || Energy transfer in formaldehyde-graphene collision
|-
| Alice Cuzzocrea || Twente || Tuesday, October-05-2021 || 11:00 || Zoom || Modeling photo-excitations with quantum Monte Carlo
|-
| Prof. Gerrit Groenenboom || TCC || Tuesday, September-28-2021 || 11:00 || Zoom || Anharmonic vibrations
|-
| Caroline Stadler || TCC || Tuesday, July-27-2021 || 11:00 || Zoom || The gas-grain modelling of the chemical evolution of molecular clouds as a function of metallicity
|-
| Flavio Siro Brigiano || VU Brussel || Tuesday, July-22-2021 || 11:00 || Zoom || Reactivity at aqueous interfaces by enhanced sampling MD simulations
|-
| MSc Saba Ghasemlou || TCC || Tuesday, July-13-2021 || 11:00 || Zoom || Simulation of the phase transition in DL-methionine
|-
| Erwan Privat || TCC || Tuesday, July-06-2021 || 11:00 || Zoom || Quantum dynamics of the oxygen isotopic exchange: lifetimes of metastable states of the ozone intermediate complex
|-
| Fabian Berger || HU Berlin || Tuesday, June-29-2021 || 11:00 || Zoom || MD Simulations with Chemical Accuracy - Adsorption in Zeolites
|-
| Daria Galimberti || TCC || Tuesday, June-22-2021 || 11:00 || Zoom || Vibrational specrtra from MD simulations: strengths and weaknesses
|-
| Lieke Geessinck || TCC || Tuesday, June-15-2021 || 11:00 || Zoom || Potential energy surfaces of the tagged Renner Teller ion C2H+
|-
| Mattew D. Frye || Durham University || Tuesday, June-08-2021 || 11:00 || Zoom || tba
|-
| Prof. Herma Cuppen || TCC || Tuesday, June-01-2021 || 11:00 || Zoom || tba
|-
| MSc Kim Steenbakkers || FELIX+TCC || Tuesday, May-25-2021 || 11:00 || Zoom || Elucidation of Renner-Teller and spin-orbit splitting patterns for Ne-C2H+ weakly bound complex
|-
|}

== History, 2011-2016 ==
[http://www.theochem.ru.nl/meeting.html Meetings 2011-2016]

Groupmeeting

2024-06-14T20:01:13Z

Gerritg: /* Preliminary schedule, subject to change */

== Preliminary schedule, subject to change ==

11am -- 12noon on Thursdays

* HG01.029, 20 jun, Dipanshu Kumar
* HG01.029, 27 jun, Gilles

== Group meeting schedule Theoretical and Computational Chemistry ==

{| class="wikitable"
! Name !! from !! date !! time !! location || title
|-
| Ad van der Avoird || TCC || Thursday, June-13-2024 || 11:00 || HG01.029 || Para-ortho H2 conversion by collisions with O2 and NO
|-
| Joseph Salaris || TCC || Thursday, June-06-2024 || 11:00 || HG00.065 || Project update: development of grid KMC model
|-
| Jesse Voorhorts || Deventer || Thursday, May-23-2024 || 11:00 || HG00.065 ||
|-
| Tom Speelman || TCC || Thursday, May-16-2024 || 11:00 || HG00.065 || NMR
|-
| Marlene Bosquez || Budapest || Thursday, April-25-2024 || 11:00 || HG00.065 || Raman spectroscopy of thymine and uracil
|-
| Tijs Karman || RU || Thursday, April-18-2024 || 11:00 || HG00.304 || BEC of dipolar molecules
|-
| Jasper v/d Kraats || TU/e || Thursday, April-11-2024 || 11:00 || HG00.304 || Non-equilibrium correlation dynamics in the unitary Bose gas
|-
| Etienne Walraven || TCC || Tuesday, April-02-2024 || 11:00 || HG00.023 || Ultracold molecules: how not to lose them -- A step towards larger molecular quantum computers
|-
| Herma Cuppen || TCC || Tuesday, March-26-2024 || 11:00 || HG01.029 ||
|-
| Yuly Chamorro Mena || Groningen || Tuesday, March-19-2024 || 11:00 || HG01.029 ||
|-
| Roel van de Ven || TCC || Tuesday, March-05-2024 || 11:00 || HG01.029 || Building blocks for accelerating conformational search using vibrational spectra and machine learning
|-
| Etienne Walraven || TCC || Tuesday, February-20-2024 || 11:00 || HG01.029 || Rotational Repulsion: Rotational state dependence of interactions between polar molecules
|-
| Hashem Jabor || TCC || Tuesday, February-13-2024 || 11:00 || HG00.308 ||
|-
| Sasha Kiuberis || TCC || Tuesday, February-06-2024 || 11:00 || HG00.308 ||
|-
| Joseph Salaris || TCC || Tuesday, December-12-2023 || 11:00 || Mercator 3, 03.057 || ERS Ice Age modeling project
|-
| Zeno van den Heuvel || TCC || Tuesday, December-05-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Kevin Pérez || TCC || Tuesday, November-21-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Nikhila Chandran || TCC || Tuesday, November-14-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Tobias Dijkhuis || TCC || Tuesday, November-07-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Dian Schrauwen || TCC || Tuesday, October-31-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Dipanshu Kumar || TCC || Tuesday, October-24-2023 || 11:00 || Mercator 3, 03.057 || Revealing the unique role of water in the formation of benzothiazoles
|-
| Marijn Man || TCC || Tuesday, October-03-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Tom Speelman || TCC || Tuesday, July-04-2023 || 11:00 || HG00.506 || Double-edged approach to Ab Initio Solid-state NMR Shieldings
|-
| Dian Schrauwen || TCC || Tuesday, June-20-2023 || 11:00 || HG00.506 || On-resonance infrared irradiation of interstellar ice analogues
|-
| Gerrit C. Groenenboom || TCC || Tuesday, June-13-2023 || 11:00 || HG00.506 || Diabatic states for CCH+
|-
| Kevin Perez Alvarez || Groningen || MONDAY, June-12-2023 || 13:30 || HG02.032 || Radiative Association of Diatomic Molecules: in the Interstellar Medium
|-
| Roel van de Ven || TCC || Tuesday, June-06-2023 || 11:00 || HG00.506 || Building blocks for accelerating conformational search using vibrational spectra
|-
| Joseph Salaris || TCC || Tuesday, May-30-2023 || 11:00 || HG00.310 || Kinetic Monte Carlo (KMC) simulation of interstellar ice layers
|-
| Brian Ferrari || Leiden || Tuesday, May-23-2023 || 11:00 || HG00.303 || Floating in Space: How to Treat the Weak Interaction between CO Molecules in Interstellar Ices
|-
| Bernd Ensing || UvA || Wednesday, May-17-2023 || 10:15 || HG00.514 || Chemical data science entering the fifth paradigm of scientific discoveryspectroscopy in thermotropic Liquid Crystals
|-
| Balakrishnan Naduvalath || University of Nevada || Monday, May-15-2023 || 11:00 || HG00.303 || Chemistry in the Extreme Quantum Regime
|-
| Laura Cattaneo || Max-Planck-Institut,Heidelberg || Thursday, May-11-2023 || 16:30 || HG00.310 || THz spectroscopy in thermotropic Liquid Crystals
|-
| Daniel Stuefer || TCC || Tuesday, May-9-2023 || 11:00 || HG00.506 ||
|-
| Etienne Walraven || TCC || Tuesday, April-11-2023 || 11:00 || HG00.506 || How to become the chosen one: Deterministic tweezer loading of ultracold molecules
|-
| Dipanshu Kumar || TCC || Tuesday, March-21-2023 || 11:00 || HG02.028 || Hybrid QM:QM methods for adsorption of ethanol in H-MFI
|-
| Jacqueline Zeitler || TCC || Tuesday, March-14-2023 || 11:00 || HG02.028 || tba
|-
| Kim Steenbakkers || TCC || Tuesday, March-7-2023 || 11:00 || HG02.028 || The rare-gas effect on Renner-Teller molecules
|-
| Tijs Karman || TCC || Tuesday, February-28-2023 || 11:00 || HG02.028 || Thermalization
|-
| Ad van der Avoird || TCC || Tuesday, February-14-2023 || 11:00 || HG02.028 || Rovibrational transition rates in molecular collisions for astrophysical modeling
|-
| Gilles de Wijs || TCC || Tuesday, February-07-2023 || 11:00 || HG02.028 || Progress report on GIPAW NMR shielding with spin-orbit
|-
| Aleksandra Kiuberis || Groningen || Thursday, December-08-2022 || 11:00 || Zoom || Theoretical study of exotic molecules
|-
| Dipanshu Kumar || TCC || Thursday, November-24-2022 || 11:00 || HG00.506 || Understanding the mechanism of water catalyzed reactions of 2-Methylbenzothiazole using metadynamics
|-
| Amjad Sharafeddien || TCC || Thursday, November-17-2022 || 11:00 || HG00.506 || Field control of molecular collisions
|-
| Ahmad Adam || Wuppertal || Thursday, November-10-2022 || 11:00 || zoom || The Internal Motion of a Free Radical: A Variational Approach
|-
| Nicolo' Villa || Polimi Milano || Thursday, November-03-2022 || 11:00 || HG00.506 || Modelling the adsorption of organic friction modifiers on steel surfaces
|-
| Roel van de Ven || TCC || Thursday, October-27-2022 || 11:00 || HG00.506 || Accelerating the conformational search by combining neural networks and vibrational spectroscopy
|-
| Kim Steenbakkers || FELIX+TCC || Thursday, October-20-2022 || 11:00 || HG00.506 || Probing covalent binding of noble gases: Proof of principle study with ArOH+
|-
| Carlos Rocha || Leiden || Thursday, October-06-2022 || 11:00 || HG00.506 and Zoom || Potential energy surfaces of astrochemically relevant molecules: a short story in several acts
|-
| Tom Speelman || TCC || Thursday, September-29-2022 || 11:00 || HG00.506 || Molecular Dynamics of CO2, H2O and H2 in Mg-MOF74
|-
| Marijn Man|| TCC || Thursday, September-1-2022 || 11:00 || HG03.085 and Zoom || Practice for CHAINS -- short talk
|-
| Jop Wolffs || TCC || Tuesday, July-12-2022 || 15:00 || HG03.054 and Zoom || A DFT study of the magneto-elastic and magnetocaloric properties of new candidate materials for room temperature refrigeration
|-
| Gilles A. de Wijs || TCC || Tuesday, July-05-2022 || 11:00 || HG02.053 and Zoom || Developments concerning NMR parameters: testing and application
|-
| Lele Fang || TCC || Tuesday, June-28-2022 || 11:00 || HG02.053 and Zoom || Investigation of anion mobility in YOH with computational first-principles methods
|-
| Daria Galimberti || TCC || Tuesday, June-21-2022 || 11:00 || HG03.085 and Zoom || Vibrational Circular Dichroism from DFT-MD simulations
|-
| Bas van Beek || VU || Tuesday, June-14-2022 || 11:00 || Zoom || CAT: A Compound Attachment Tool for the construction of composite organic-inorganic chemical species
|-
| Dipanshu Kumar || TCC || Tuesday, June-07-2022 || 11:00 || HG03.085 and Zoom || Hybrid QM:QM methods for adsorption of ethanol in H-MFI
|-
| Prof. Gerrit Groenenboom || TCC || Tuesday, May-31-2022 || 11:00 || HG03.085 and Zoom || Computing intensities in Renner-Teller spectra
|-
| Pascal Vermeeren || VU || Tuesday, May-24-2022 || 11:00 || Zoom || Iminium Catalysis and the Story of Asynchronicity
|-
| Tijs Karman || TCC || Tuesday, May-10-2022 || 11:00 || HG03.085 and zoom || Improv
|-
| Bauke Smits || Leiden || Tuesday, April-26-2022 || 11:00 || Zoom || Accurate Description of the Quantum Dynamical Surface Temperature Effects on the Dissociative Chemisorption of H2 from Cu(111)
|-
| Malek Ben Khalifa || KU Leuven || Tuesday, April-05-2022 || 11:00 || Zoom || Inelastic scattering of interstellar Methyl isocyanide (CH3NC) by Helium : Cross-sections and rate coefficients for A− and E−CH3NC-He
|-
| Gijs Schaftenaar || TCC || Tuesday, March-29-2022 || 11:00 || Zoom || tba
|-
| Erwan Privat || TCC || Tuesday, March-22-2022 || 11:00 || Zoom || tba
|-
| Marijn Man || TCC || Tuesday, March-8-2022 || 11:00 || Zoom || tba
|-
| Prof. Herma Cuppen || TCC || Tuesday, February-22-2022 || 11:00 || Zoom || tba
|-
| Alberto Pérez de Alba Ortíz || Utrecht || Tuesday, February-15-2022 || 11:00 || Zoom || Traversing the free-energy pathways of intricate biomolecular processes
|-
| Etienne Walraven || TCC || Tuesday, February-8-2022 || 11:00 || Zoom || Nuclear tunneling events in low-temperature glasses
|-
| Ad van der Avoird || TCC || Tuesday, February-1-2022 || 11:00 || Zoom || The ammonia dimer story
|-
| Bernadette Mohr || UvA || Tuesday, December-14-2021 || 11:00 || Zoom || Rational discovery of cardiolipin-selective small molecules by coarse-grained high-throughput simulations
|-
| Saba Ghasemlou || TCC || Tuesday, November-23-2021 || 11:00 || Zoom || tba
|-
| Maximilian Menger || Groningen || Tuesday, November-16-2021 || 11:00 || Zoom || Non-adiabatic Molecular Dynamics: A data-driven approach
|-
| Prof. Herma Cuppen || TCC || Tuesday, November-02-2021 || 11:00 || Zoom || Energy dissipation and restructuring in interstellar ice
|-
| Jesús Pérez Ríos || Fritz Haber || Tuesday, October-26-2021 || 11:00 || Zoom || Few-body processes in atom-ion hybrid systems
|-
| Dipanshu Kumar || TCC || Tuesday, October-19-2021 || 11:00 || Zoom || Energy transfer in formaldehyde-graphene collision
|-
| Alice Cuzzocrea || Twente || Tuesday, October-05-2021 || 11:00 || Zoom || Modeling photo-excitations with quantum Monte Carlo
|-
| Prof. Gerrit Groenenboom || TCC || Tuesday, September-28-2021 || 11:00 || Zoom || Anharmonic vibrations
|-
| Caroline Stadler || TCC || Tuesday, July-27-2021 || 11:00 || Zoom || The gas-grain modelling of the chemical evolution of molecular clouds as a function of metallicity
|-
| Flavio Siro Brigiano || VU Brussel || Tuesday, July-22-2021 || 11:00 || Zoom || Reactivity at aqueous interfaces by enhanced sampling MD simulations
|-
| MSc Saba Ghasemlou || TCC || Tuesday, July-13-2021 || 11:00 || Zoom || Simulation of the phase transition in DL-methionine
|-
| Erwan Privat || TCC || Tuesday, July-06-2021 || 11:00 || Zoom || Quantum dynamics of the oxygen isotopic exchange: lifetimes of metastable states of the ozone intermediate complex
|-
| Fabian Berger || HU Berlin || Tuesday, June-29-2021 || 11:00 || Zoom || MD Simulations with Chemical Accuracy - Adsorption in Zeolites
|-
| Daria Galimberti || TCC || Tuesday, June-22-2021 || 11:00 || Zoom || Vibrational specrtra from MD simulations: strengths and weaknesses
|-
| Lieke Geessinck || TCC || Tuesday, June-15-2021 || 11:00 || Zoom || Potential energy surfaces of the tagged Renner Teller ion C2H+
|-
| Mattew D. Frye || Durham University || Tuesday, June-08-2021 || 11:00 || Zoom || tba
|-
| Prof. Herma Cuppen || TCC || Tuesday, June-01-2021 || 11:00 || Zoom || tba
|-
| MSc Kim Steenbakkers || FELIX+TCC || Tuesday, May-25-2021 || 11:00 || Zoom || Elucidation of Renner-Teller and spin-orbit splitting patterns for Ne-C2H+ weakly bound complex
|-
|}

== History, 2011-2016 ==
[http://www.theochem.ru.nl/meeting.html Meetings 2011-2016]

Groupmeeting

2024-06-14T20:00:58Z

Gerritg: /* Group meeting schedule Theoretical and Computational Chemistry */

== Preliminary schedule, subject to change ==

11am -- 12noon on Thursdays

* HG01.029, 13 jun, Ad
* HG01.029, 20 jun, Dipanshu Kumar
* HG01.029, 27 jun, Gilles

== Group meeting schedule Theoretical and Computational Chemistry ==

{| class="wikitable"
! Name !! from !! date !! time !! location || title
|-
| Ad van der Avoird || TCC || Thursday, June-13-2024 || 11:00 || HG01.029 || Para-ortho H2 conversion by collisions with O2 and NO
|-
| Joseph Salaris || TCC || Thursday, June-06-2024 || 11:00 || HG00.065 || Project update: development of grid KMC model
|-
| Jesse Voorhorts || Deventer || Thursday, May-23-2024 || 11:00 || HG00.065 ||
|-
| Tom Speelman || TCC || Thursday, May-16-2024 || 11:00 || HG00.065 || NMR
|-
| Marlene Bosquez || Budapest || Thursday, April-25-2024 || 11:00 || HG00.065 || Raman spectroscopy of thymine and uracil
|-
| Tijs Karman || RU || Thursday, April-18-2024 || 11:00 || HG00.304 || BEC of dipolar molecules
|-
| Jasper v/d Kraats || TU/e || Thursday, April-11-2024 || 11:00 || HG00.304 || Non-equilibrium correlation dynamics in the unitary Bose gas
|-
| Etienne Walraven || TCC || Tuesday, April-02-2024 || 11:00 || HG00.023 || Ultracold molecules: how not to lose them -- A step towards larger molecular quantum computers
|-
| Herma Cuppen || TCC || Tuesday, March-26-2024 || 11:00 || HG01.029 ||
|-
| Yuly Chamorro Mena || Groningen || Tuesday, March-19-2024 || 11:00 || HG01.029 ||
|-
| Roel van de Ven || TCC || Tuesday, March-05-2024 || 11:00 || HG01.029 || Building blocks for accelerating conformational search using vibrational spectra and machine learning
|-
| Etienne Walraven || TCC || Tuesday, February-20-2024 || 11:00 || HG01.029 || Rotational Repulsion: Rotational state dependence of interactions between polar molecules
|-
| Hashem Jabor || TCC || Tuesday, February-13-2024 || 11:00 || HG00.308 ||
|-
| Sasha Kiuberis || TCC || Tuesday, February-06-2024 || 11:00 || HG00.308 ||
|-
| Joseph Salaris || TCC || Tuesday, December-12-2023 || 11:00 || Mercator 3, 03.057 || ERS Ice Age modeling project
|-
| Zeno van den Heuvel || TCC || Tuesday, December-05-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Kevin Pérez || TCC || Tuesday, November-21-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Nikhila Chandran || TCC || Tuesday, November-14-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Tobias Dijkhuis || TCC || Tuesday, November-07-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Dian Schrauwen || TCC || Tuesday, October-31-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Dipanshu Kumar || TCC || Tuesday, October-24-2023 || 11:00 || Mercator 3, 03.057 || Revealing the unique role of water in the formation of benzothiazoles
|-
| Marijn Man || TCC || Tuesday, October-03-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Tom Speelman || TCC || Tuesday, July-04-2023 || 11:00 || HG00.506 || Double-edged approach to Ab Initio Solid-state NMR Shieldings
|-
| Dian Schrauwen || TCC || Tuesday, June-20-2023 || 11:00 || HG00.506 || On-resonance infrared irradiation of interstellar ice analogues
|-
| Gerrit C. Groenenboom || TCC || Tuesday, June-13-2023 || 11:00 || HG00.506 || Diabatic states for CCH+
|-
| Kevin Perez Alvarez || Groningen || MONDAY, June-12-2023 || 13:30 || HG02.032 || Radiative Association of Diatomic Molecules: in the Interstellar Medium
|-
| Roel van de Ven || TCC || Tuesday, June-06-2023 || 11:00 || HG00.506 || Building blocks for accelerating conformational search using vibrational spectra
|-
| Joseph Salaris || TCC || Tuesday, May-30-2023 || 11:00 || HG00.310 || Kinetic Monte Carlo (KMC) simulation of interstellar ice layers
|-
| Brian Ferrari || Leiden || Tuesday, May-23-2023 || 11:00 || HG00.303 || Floating in Space: How to Treat the Weak Interaction between CO Molecules in Interstellar Ices
|-
| Bernd Ensing || UvA || Wednesday, May-17-2023 || 10:15 || HG00.514 || Chemical data science entering the fifth paradigm of scientific discoveryspectroscopy in thermotropic Liquid Crystals
|-
| Balakrishnan Naduvalath || University of Nevada || Monday, May-15-2023 || 11:00 || HG00.303 || Chemistry in the Extreme Quantum Regime
|-
| Laura Cattaneo || Max-Planck-Institut,Heidelberg || Thursday, May-11-2023 || 16:30 || HG00.310 || THz spectroscopy in thermotropic Liquid Crystals
|-
| Daniel Stuefer || TCC || Tuesday, May-9-2023 || 11:00 || HG00.506 ||
|-
| Etienne Walraven || TCC || Tuesday, April-11-2023 || 11:00 || HG00.506 || How to become the chosen one: Deterministic tweezer loading of ultracold molecules
|-
| Dipanshu Kumar || TCC || Tuesday, March-21-2023 || 11:00 || HG02.028 || Hybrid QM:QM methods for adsorption of ethanol in H-MFI
|-
| Jacqueline Zeitler || TCC || Tuesday, March-14-2023 || 11:00 || HG02.028 || tba
|-
| Kim Steenbakkers || TCC || Tuesday, March-7-2023 || 11:00 || HG02.028 || The rare-gas effect on Renner-Teller molecules
|-
| Tijs Karman || TCC || Tuesday, February-28-2023 || 11:00 || HG02.028 || Thermalization
|-
| Ad van der Avoird || TCC || Tuesday, February-14-2023 || 11:00 || HG02.028 || Rovibrational transition rates in molecular collisions for astrophysical modeling
|-
| Gilles de Wijs || TCC || Tuesday, February-07-2023 || 11:00 || HG02.028 || Progress report on GIPAW NMR shielding with spin-orbit
|-
| Aleksandra Kiuberis || Groningen || Thursday, December-08-2022 || 11:00 || Zoom || Theoretical study of exotic molecules
|-
| Dipanshu Kumar || TCC || Thursday, November-24-2022 || 11:00 || HG00.506 || Understanding the mechanism of water catalyzed reactions of 2-Methylbenzothiazole using metadynamics
|-
| Amjad Sharafeddien || TCC || Thursday, November-17-2022 || 11:00 || HG00.506 || Field control of molecular collisions
|-
| Ahmad Adam || Wuppertal || Thursday, November-10-2022 || 11:00 || zoom || The Internal Motion of a Free Radical: A Variational Approach
|-
| Nicolo' Villa || Polimi Milano || Thursday, November-03-2022 || 11:00 || HG00.506 || Modelling the adsorption of organic friction modifiers on steel surfaces
|-
| Roel van de Ven || TCC || Thursday, October-27-2022 || 11:00 || HG00.506 || Accelerating the conformational search by combining neural networks and vibrational spectroscopy
|-
| Kim Steenbakkers || FELIX+TCC || Thursday, October-20-2022 || 11:00 || HG00.506 || Probing covalent binding of noble gases: Proof of principle study with ArOH+
|-
| Carlos Rocha || Leiden || Thursday, October-06-2022 || 11:00 || HG00.506 and Zoom || Potential energy surfaces of astrochemically relevant molecules: a short story in several acts
|-
| Tom Speelman || TCC || Thursday, September-29-2022 || 11:00 || HG00.506 || Molecular Dynamics of CO2, H2O and H2 in Mg-MOF74
|-
| Marijn Man|| TCC || Thursday, September-1-2022 || 11:00 || HG03.085 and Zoom || Practice for CHAINS -- short talk
|-
| Jop Wolffs || TCC || Tuesday, July-12-2022 || 15:00 || HG03.054 and Zoom || A DFT study of the magneto-elastic and magnetocaloric properties of new candidate materials for room temperature refrigeration
|-
| Gilles A. de Wijs || TCC || Tuesday, July-05-2022 || 11:00 || HG02.053 and Zoom || Developments concerning NMR parameters: testing and application
|-
| Lele Fang || TCC || Tuesday, June-28-2022 || 11:00 || HG02.053 and Zoom || Investigation of anion mobility in YOH with computational first-principles methods
|-
| Daria Galimberti || TCC || Tuesday, June-21-2022 || 11:00 || HG03.085 and Zoom || Vibrational Circular Dichroism from DFT-MD simulations
|-
| Bas van Beek || VU || Tuesday, June-14-2022 || 11:00 || Zoom || CAT: A Compound Attachment Tool for the construction of composite organic-inorganic chemical species
|-
| Dipanshu Kumar || TCC || Tuesday, June-07-2022 || 11:00 || HG03.085 and Zoom || Hybrid QM:QM methods for adsorption of ethanol in H-MFI
|-
| Prof. Gerrit Groenenboom || TCC || Tuesday, May-31-2022 || 11:00 || HG03.085 and Zoom || Computing intensities in Renner-Teller spectra
|-
| Pascal Vermeeren || VU || Tuesday, May-24-2022 || 11:00 || Zoom || Iminium Catalysis and the Story of Asynchronicity
|-
| Tijs Karman || TCC || Tuesday, May-10-2022 || 11:00 || HG03.085 and zoom || Improv
|-
| Bauke Smits || Leiden || Tuesday, April-26-2022 || 11:00 || Zoom || Accurate Description of the Quantum Dynamical Surface Temperature Effects on the Dissociative Chemisorption of H2 from Cu(111)
|-
| Malek Ben Khalifa || KU Leuven || Tuesday, April-05-2022 || 11:00 || Zoom || Inelastic scattering of interstellar Methyl isocyanide (CH3NC) by Helium : Cross-sections and rate coefficients for A− and E−CH3NC-He
|-
| Gijs Schaftenaar || TCC || Tuesday, March-29-2022 || 11:00 || Zoom || tba
|-
| Erwan Privat || TCC || Tuesday, March-22-2022 || 11:00 || Zoom || tba
|-
| Marijn Man || TCC || Tuesday, March-8-2022 || 11:00 || Zoom || tba
|-
| Prof. Herma Cuppen || TCC || Tuesday, February-22-2022 || 11:00 || Zoom || tba
|-
| Alberto Pérez de Alba Ortíz || Utrecht || Tuesday, February-15-2022 || 11:00 || Zoom || Traversing the free-energy pathways of intricate biomolecular processes
|-
| Etienne Walraven || TCC || Tuesday, February-8-2022 || 11:00 || Zoom || Nuclear tunneling events in low-temperature glasses
|-
| Ad van der Avoird || TCC || Tuesday, February-1-2022 || 11:00 || Zoom || The ammonia dimer story
|-
| Bernadette Mohr || UvA || Tuesday, December-14-2021 || 11:00 || Zoom || Rational discovery of cardiolipin-selective small molecules by coarse-grained high-throughput simulations
|-
| Saba Ghasemlou || TCC || Tuesday, November-23-2021 || 11:00 || Zoom || tba
|-
| Maximilian Menger || Groningen || Tuesday, November-16-2021 || 11:00 || Zoom || Non-adiabatic Molecular Dynamics: A data-driven approach
|-
| Prof. Herma Cuppen || TCC || Tuesday, November-02-2021 || 11:00 || Zoom || Energy dissipation and restructuring in interstellar ice
|-
| Jesús Pérez Ríos || Fritz Haber || Tuesday, October-26-2021 || 11:00 || Zoom || Few-body processes in atom-ion hybrid systems
|-
| Dipanshu Kumar || TCC || Tuesday, October-19-2021 || 11:00 || Zoom || Energy transfer in formaldehyde-graphene collision
|-
| Alice Cuzzocrea || Twente || Tuesday, October-05-2021 || 11:00 || Zoom || Modeling photo-excitations with quantum Monte Carlo
|-
| Prof. Gerrit Groenenboom || TCC || Tuesday, September-28-2021 || 11:00 || Zoom || Anharmonic vibrations
|-
| Caroline Stadler || TCC || Tuesday, July-27-2021 || 11:00 || Zoom || The gas-grain modelling of the chemical evolution of molecular clouds as a function of metallicity
|-
| Flavio Siro Brigiano || VU Brussel || Tuesday, July-22-2021 || 11:00 || Zoom || Reactivity at aqueous interfaces by enhanced sampling MD simulations
|-
| MSc Saba Ghasemlou || TCC || Tuesday, July-13-2021 || 11:00 || Zoom || Simulation of the phase transition in DL-methionine
|-
| Erwan Privat || TCC || Tuesday, July-06-2021 || 11:00 || Zoom || Quantum dynamics of the oxygen isotopic exchange: lifetimes of metastable states of the ozone intermediate complex
|-
| Fabian Berger || HU Berlin || Tuesday, June-29-2021 || 11:00 || Zoom || MD Simulations with Chemical Accuracy - Adsorption in Zeolites
|-
| Daria Galimberti || TCC || Tuesday, June-22-2021 || 11:00 || Zoom || Vibrational specrtra from MD simulations: strengths and weaknesses
|-
| Lieke Geessinck || TCC || Tuesday, June-15-2021 || 11:00 || Zoom || Potential energy surfaces of the tagged Renner Teller ion C2H+
|-
| Mattew D. Frye || Durham University || Tuesday, June-08-2021 || 11:00 || Zoom || tba
|-
| Prof. Herma Cuppen || TCC || Tuesday, June-01-2021 || 11:00 || Zoom || tba
|-
| MSc Kim Steenbakkers || FELIX+TCC || Tuesday, May-25-2021 || 11:00 || Zoom || Elucidation of Renner-Teller and spin-orbit splitting patterns for Ne-C2H+ weakly bound complex
|-
|}

== History, 2011-2016 ==
[http://www.theochem.ru.nl/meeting.html Meetings 2011-2016]

Groupmeeting

2024-06-02T18:09:01Z

Gerritg: /* Group meeting schedule Theoretical and Computational Chemistry */

== Preliminary schedule, subject to change ==

11am -- 12noon on Thursdays

* HG00.065, 6 jun, Joseph Salaris
* HG01.029, 13 jun, Ad
* HG01.029, 20 jun, Dipanshu Kumar
* HG01.029, 27 jun, Gilles

== Group meeting schedule Theoretical and Computational Chemistry ==

{| class="wikitable"
! Name !! from !! date !! time !! location || title
|-
| Jesse Voorhorts || Deventer || Thursday, May-23-2024 || 11:00 || HG00.065 ||
|-
| Tom Speelman || TCC || Thursday, May-16-2024 || 11:00 || HG00.065 || NMR
|-
| Marlene Bosquez || Budapest || Thursday, April-25-2024 || 11:00 || HG00.065 || Raman spectroscopy of thymine and uracil
|-
| Tijs Karman || RU || Thursday, April-18-2024 || 11:00 || HG00.304 || BEC of dipolar molecules
|-
| Jasper v/d Kraats || TU/e || Thursday, April-11-2024 || 11:00 || HG00.304 || Non-equilibrium correlation dynamics in the unitary Bose gas
|-
| Etienne Walraven || TCC || Tuesday, April-02-2024 || 11:00 || HG00.023 || Ultracold molecules: how not to lose them -- A step towards larger molecular quantum computers
|-
| Herma Cuppen || TCC || Tuesday, March-26-2024 || 11:00 || HG01.029 ||
|-
| Yuly Chamorro Mena || Groningen || Tuesday, March-19-2024 || 11:00 || HG01.029 ||
|-
| Roel van de Ven || TCC || Tuesday, March-05-2024 || 11:00 || HG01.029 || Building blocks for accelerating conformational search using vibrational spectra and machine learning
|-
| Etienne Walraven || TCC || Tuesday, February-20-2024 || 11:00 || HG01.029 || Rotational Repulsion: Rotational state dependence of interactions between polar molecules
|-
| Hashem Jabor || TCC || Tuesday, February-13-2024 || 11:00 || HG00.308 ||
|-
| Sasha Kiuberis || TCC || Tuesday, February-06-2024 || 11:00 || HG00.308 ||
|-
| Joseph Salaris || TCC || Tuesday, December-12-2023 || 11:00 || Mercator 3, 03.057 || ERS Ice Age modeling project
|-
| Zeno van den Heuvel || TCC || Tuesday, December-05-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Kevin Pérez || TCC || Tuesday, November-21-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Nikhila Chandran || TCC || Tuesday, November-14-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Tobias Dijkhuis || TCC || Tuesday, November-07-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Dian Schrauwen || TCC || Tuesday, October-31-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Dipanshu Kumar || TCC || Tuesday, October-24-2023 || 11:00 || Mercator 3, 03.057 || Revealing the unique role of water in the formation of benzothiazoles
|-
| Marijn Man || TCC || Tuesday, October-03-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Tom Speelman || TCC || Tuesday, July-04-2023 || 11:00 || HG00.506 || Double-edged approach to Ab Initio Solid-state NMR Shieldings
|-
| Dian Schrauwen || TCC || Tuesday, June-20-2023 || 11:00 || HG00.506 || On-resonance infrared irradiation of interstellar ice analogues
|-
| Gerrit C. Groenenboom || TCC || Tuesday, June-13-2023 || 11:00 || HG00.506 || Diabatic states for CCH+
|-
| Kevin Perez Alvarez || Groningen || MONDAY, June-12-2023 || 13:30 || HG02.032 || Radiative Association of Diatomic Molecules: in the Interstellar Medium
|-
| Roel van de Ven || TCC || Tuesday, June-06-2023 || 11:00 || HG00.506 || Building blocks for accelerating conformational search using vibrational spectra
|-
| Joseph Salaris || TCC || Tuesday, May-30-2023 || 11:00 || HG00.310 || Kinetic Monte Carlo (KMC) simulation of interstellar ice layers
|-
| Brian Ferrari || Leiden || Tuesday, May-23-2023 || 11:00 || HG00.303 || Floating in Space: How to Treat the Weak Interaction between CO Molecules in Interstellar Ices
|-
| Bernd Ensing || UvA || Wednesday, May-17-2023 || 10:15 || HG00.514 || Chemical data science entering the fifth paradigm of scientific discoveryspectroscopy in thermotropic Liquid Crystals
|-
| Balakrishnan Naduvalath || University of Nevada || Monday, May-15-2023 || 11:00 || HG00.303 || Chemistry in the Extreme Quantum Regime
|-
| Laura Cattaneo || Max-Planck-Institut,Heidelberg || Thursday, May-11-2023 || 16:30 || HG00.310 || THz spectroscopy in thermotropic Liquid Crystals
|-
| Daniel Stuefer || TCC || Tuesday, May-9-2023 || 11:00 || HG00.506 ||
|-
| Etienne Walraven || TCC || Tuesday, April-11-2023 || 11:00 || HG00.506 || How to become the chosen one: Deterministic tweezer loading of ultracold molecules
|-
| Dipanshu Kumar || TCC || Tuesday, March-21-2023 || 11:00 || HG02.028 || Hybrid QM:QM methods for adsorption of ethanol in H-MFI
|-
| Jacqueline Zeitler || TCC || Tuesday, March-14-2023 || 11:00 || HG02.028 || tba
|-
| Kim Steenbakkers || TCC || Tuesday, March-7-2023 || 11:00 || HG02.028 || The rare-gas effect on Renner-Teller molecules
|-
| Tijs Karman || TCC || Tuesday, February-28-2023 || 11:00 || HG02.028 || Thermalization
|-
| Ad van der Avoird || TCC || Tuesday, February-14-2023 || 11:00 || HG02.028 || Rovibrational transition rates in molecular collisions for astrophysical modeling
|-
| Gilles de Wijs || TCC || Tuesday, February-07-2023 || 11:00 || HG02.028 || Progress report on GIPAW NMR shielding with spin-orbit
|-
| Aleksandra Kiuberis || Groningen || Thursday, December-08-2022 || 11:00 || Zoom || Theoretical study of exotic molecules
|-
| Dipanshu Kumar || TCC || Thursday, November-24-2022 || 11:00 || HG00.506 || Understanding the mechanism of water catalyzed reactions of 2-Methylbenzothiazole using metadynamics
|-
| Amjad Sharafeddien || TCC || Thursday, November-17-2022 || 11:00 || HG00.506 || Field control of molecular collisions
|-
| Ahmad Adam || Wuppertal || Thursday, November-10-2022 || 11:00 || zoom || The Internal Motion of a Free Radical: A Variational Approach
|-
| Nicolo' Villa || Polimi Milano || Thursday, November-03-2022 || 11:00 || HG00.506 || Modelling the adsorption of organic friction modifiers on steel surfaces
|-
| Roel van de Ven || TCC || Thursday, October-27-2022 || 11:00 || HG00.506 || Accelerating the conformational search by combining neural networks and vibrational spectroscopy
|-
| Kim Steenbakkers || FELIX+TCC || Thursday, October-20-2022 || 11:00 || HG00.506 || Probing covalent binding of noble gases: Proof of principle study with ArOH+
|-
| Carlos Rocha || Leiden || Thursday, October-06-2022 || 11:00 || HG00.506 and Zoom || Potential energy surfaces of astrochemically relevant molecules: a short story in several acts
|-
| Tom Speelman || TCC || Thursday, September-29-2022 || 11:00 || HG00.506 || Molecular Dynamics of CO2, H2O and H2 in Mg-MOF74
|-
| Marijn Man|| TCC || Thursday, September-1-2022 || 11:00 || HG03.085 and Zoom || Practice for CHAINS -- short talk
|-
| Jop Wolffs || TCC || Tuesday, July-12-2022 || 15:00 || HG03.054 and Zoom || A DFT study of the magneto-elastic and magnetocaloric properties of new candidate materials for room temperature refrigeration
|-
| Gilles A. de Wijs || TCC || Tuesday, July-05-2022 || 11:00 || HG02.053 and Zoom || Developments concerning NMR parameters: testing and application
|-
| Lele Fang || TCC || Tuesday, June-28-2022 || 11:00 || HG02.053 and Zoom || Investigation of anion mobility in YOH with computational first-principles methods
|-
| Daria Galimberti || TCC || Tuesday, June-21-2022 || 11:00 || HG03.085 and Zoom || Vibrational Circular Dichroism from DFT-MD simulations
|-
| Bas van Beek || VU || Tuesday, June-14-2022 || 11:00 || Zoom || CAT: A Compound Attachment Tool for the construction of composite organic-inorganic chemical species
|-
| Dipanshu Kumar || TCC || Tuesday, June-07-2022 || 11:00 || HG03.085 and Zoom || Hybrid QM:QM methods for adsorption of ethanol in H-MFI
|-
| Prof. Gerrit Groenenboom || TCC || Tuesday, May-31-2022 || 11:00 || HG03.085 and Zoom || Computing intensities in Renner-Teller spectra
|-
| Pascal Vermeeren || VU || Tuesday, May-24-2022 || 11:00 || Zoom || Iminium Catalysis and the Story of Asynchronicity
|-
| Tijs Karman || TCC || Tuesday, May-10-2022 || 11:00 || HG03.085 and zoom || Improv
|-
| Bauke Smits || Leiden || Tuesday, April-26-2022 || 11:00 || Zoom || Accurate Description of the Quantum Dynamical Surface Temperature Effects on the Dissociative Chemisorption of H2 from Cu(111)
|-
| Malek Ben Khalifa || KU Leuven || Tuesday, April-05-2022 || 11:00 || Zoom || Inelastic scattering of interstellar Methyl isocyanide (CH3NC) by Helium : Cross-sections and rate coefficients for A− and E−CH3NC-He
|-
| Gijs Schaftenaar || TCC || Tuesday, March-29-2022 || 11:00 || Zoom || tba
|-
| Erwan Privat || TCC || Tuesday, March-22-2022 || 11:00 || Zoom || tba
|-
| Marijn Man || TCC || Tuesday, March-8-2022 || 11:00 || Zoom || tba
|-
| Prof. Herma Cuppen || TCC || Tuesday, February-22-2022 || 11:00 || Zoom || tba
|-
| Alberto Pérez de Alba Ortíz || Utrecht || Tuesday, February-15-2022 || 11:00 || Zoom || Traversing the free-energy pathways of intricate biomolecular processes
|-
| Etienne Walraven || TCC || Tuesday, February-8-2022 || 11:00 || Zoom || Nuclear tunneling events in low-temperature glasses
|-
| Ad van der Avoird || TCC || Tuesday, February-1-2022 || 11:00 || Zoom || The ammonia dimer story
|-
| Bernadette Mohr || UvA || Tuesday, December-14-2021 || 11:00 || Zoom || Rational discovery of cardiolipin-selective small molecules by coarse-grained high-throughput simulations
|-
| Saba Ghasemlou || TCC || Tuesday, November-23-2021 || 11:00 || Zoom || tba
|-
| Maximilian Menger || Groningen || Tuesday, November-16-2021 || 11:00 || Zoom || Non-adiabatic Molecular Dynamics: A data-driven approach
|-
| Prof. Herma Cuppen || TCC || Tuesday, November-02-2021 || 11:00 || Zoom || Energy dissipation and restructuring in interstellar ice
|-
| Jesús Pérez Ríos || Fritz Haber || Tuesday, October-26-2021 || 11:00 || Zoom || Few-body processes in atom-ion hybrid systems
|-
| Dipanshu Kumar || TCC || Tuesday, October-19-2021 || 11:00 || Zoom || Energy transfer in formaldehyde-graphene collision
|-
| Alice Cuzzocrea || Twente || Tuesday, October-05-2021 || 11:00 || Zoom || Modeling photo-excitations with quantum Monte Carlo
|-
| Prof. Gerrit Groenenboom || TCC || Tuesday, September-28-2021 || 11:00 || Zoom || Anharmonic vibrations
|-
| Caroline Stadler || TCC || Tuesday, July-27-2021 || 11:00 || Zoom || The gas-grain modelling of the chemical evolution of molecular clouds as a function of metallicity
|-
| Flavio Siro Brigiano || VU Brussel || Tuesday, July-22-2021 || 11:00 || Zoom || Reactivity at aqueous interfaces by enhanced sampling MD simulations
|-
| MSc Saba Ghasemlou || TCC || Tuesday, July-13-2021 || 11:00 || Zoom || Simulation of the phase transition in DL-methionine
|-
| Erwan Privat || TCC || Tuesday, July-06-2021 || 11:00 || Zoom || Quantum dynamics of the oxygen isotopic exchange: lifetimes of metastable states of the ozone intermediate complex
|-
| Fabian Berger || HU Berlin || Tuesday, June-29-2021 || 11:00 || Zoom || MD Simulations with Chemical Accuracy - Adsorption in Zeolites
|-
| Daria Galimberti || TCC || Tuesday, June-22-2021 || 11:00 || Zoom || Vibrational specrtra from MD simulations: strengths and weaknesses
|-
| Lieke Geessinck || TCC || Tuesday, June-15-2021 || 11:00 || Zoom || Potential energy surfaces of the tagged Renner Teller ion C2H+
|-
| Mattew D. Frye || Durham University || Tuesday, June-08-2021 || 11:00 || Zoom || tba
|-
| Prof. Herma Cuppen || TCC || Tuesday, June-01-2021 || 11:00 || Zoom || tba
|-
| MSc Kim Steenbakkers || FELIX+TCC || Tuesday, May-25-2021 || 11:00 || Zoom || Elucidation of Renner-Teller and spin-orbit splitting patterns for Ne-C2H+ weakly bound complex
|-
|}

== History, 2011-2016 ==
[http://www.theochem.ru.nl/meeting.html Meetings 2011-2016]

Groupmeeting

2024-06-02T18:07:19Z

Gerritg: /* Preliminary schedule, subject to change */

== Preliminary schedule, subject to change ==

11am -- 12noon on Thursdays

* HG00.065, 6 jun, Joseph Salaris
* HG01.029, 13 jun, Ad
* HG01.029, 20 jun, Dipanshu Kumar
* HG01.029, 27 jun, Gilles

== Group meeting schedule Theoretical and Computational Chemistry ==
HG00.065, 25 apr, Marlene Bosquez

{| class="wikitable"
! Name !! from !! date !! time !! location || title
|-
| Jesse Voorhorts || Deventer || Thursday, May-23-2024 || 11:00 || HG00.065 ||
|-
| Tom Speelman || TCC || Thursday, May-16-2024 || 11:00 || HG00.065 || NMR
|-
| Marlene Bosquez || Budapest || Thursday, April-25-2024 || 11:00 || HG00.065 || Raman spectroscopy of thymine and uracil
|-
| Tijs Karman || RU || Thursday, April-18-2024 || 11:00 || HG00.304 || BEC of dipolar molecules
|-
| Jasper v/d Kraats || TU/e || Thursday, April-11-2024 || 11:00 || HG00.304 || Non-equilibrium correlation dynamics in the unitary Bose gas
|-
| Etienne Walraven || TCC || Tuesday, April-02-2024 || 11:00 || HG00.023 || Ultracold molecules: how not to lose them -- A step towards larger molecular quantum computers
|-
| Herma Cuppen || TCC || Tuesday, March-26-2024 || 11:00 || HG01.029 ||
|-
| Yuly Chamorro Mena || Groningen || Tuesday, March-19-2024 || 11:00 || HG01.029 ||
|-
| Roel van de Ven || TCC || Tuesday, March-05-2024 || 11:00 || HG01.029 || Building blocks for accelerating conformational search using vibrational spectra and machine learning
|-
| Etienne Walraven || TCC || Tuesday, February-20-2024 || 11:00 || HG01.029 || Rotational Repulsion: Rotational state dependence of interactions between polar molecules
|-
| Hashem Jabor || TCC || Tuesday, February-13-2024 || 11:00 || HG00.308 ||
|-
| Sasha Kiuberis || TCC || Tuesday, February-06-2024 || 11:00 || HG00.308 ||
|-
| Joseph Salaris || TCC || Tuesday, December-12-2023 || 11:00 || Mercator 3, 03.057 || ERS Ice Age modeling project
|-
| Zeno van den Heuvel || TCC || Tuesday, December-05-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Kevin Pérez || TCC || Tuesday, November-21-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Nikhila Chandran || TCC || Tuesday, November-14-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Tobias Dijkhuis || TCC || Tuesday, November-07-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Dian Schrauwen || TCC || Tuesday, October-31-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Dipanshu Kumar || TCC || Tuesday, October-24-2023 || 11:00 || Mercator 3, 03.057 || Revealing the unique role of water in the formation of benzothiazoles
|-
| Marijn Man || TCC || Tuesday, October-03-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Tom Speelman || TCC || Tuesday, July-04-2023 || 11:00 || HG00.506 || Double-edged approach to Ab Initio Solid-state NMR Shieldings
|-
| Dian Schrauwen || TCC || Tuesday, June-20-2023 || 11:00 || HG00.506 || On-resonance infrared irradiation of interstellar ice analogues
|-
| Gerrit C. Groenenboom || TCC || Tuesday, June-13-2023 || 11:00 || HG00.506 || Diabatic states for CCH+
|-
| Kevin Perez Alvarez || Groningen || MONDAY, June-12-2023 || 13:30 || HG02.032 || Radiative Association of Diatomic Molecules: in the Interstellar Medium
|-
| Roel van de Ven || TCC || Tuesday, June-06-2023 || 11:00 || HG00.506 || Building blocks for accelerating conformational search using vibrational spectra
|-
| Joseph Salaris || TCC || Tuesday, May-30-2023 || 11:00 || HG00.310 || Kinetic Monte Carlo (KMC) simulation of interstellar ice layers
|-
| Brian Ferrari || Leiden || Tuesday, May-23-2023 || 11:00 || HG00.303 || Floating in Space: How to Treat the Weak Interaction between CO Molecules in Interstellar Ices
|-
| Bernd Ensing || UvA || Wednesday, May-17-2023 || 10:15 || HG00.514 || Chemical data science entering the fifth paradigm of scientific discoveryspectroscopy in thermotropic Liquid Crystals
|-
| Balakrishnan Naduvalath || University of Nevada || Monday, May-15-2023 || 11:00 || HG00.303 || Chemistry in the Extreme Quantum Regime
|-
| Laura Cattaneo || Max-Planck-Institut,Heidelberg || Thursday, May-11-2023 || 16:30 || HG00.310 || THz spectroscopy in thermotropic Liquid Crystals
|-
| Daniel Stuefer || TCC || Tuesday, May-9-2023 || 11:00 || HG00.506 ||
|-
| Etienne Walraven || TCC || Tuesday, April-11-2023 || 11:00 || HG00.506 || How to become the chosen one: Deterministic tweezer loading of ultracold molecules
|-
| Dipanshu Kumar || TCC || Tuesday, March-21-2023 || 11:00 || HG02.028 || Hybrid QM:QM methods for adsorption of ethanol in H-MFI
|-
| Jacqueline Zeitler || TCC || Tuesday, March-14-2023 || 11:00 || HG02.028 || tba
|-
| Kim Steenbakkers || TCC || Tuesday, March-7-2023 || 11:00 || HG02.028 || The rare-gas effect on Renner-Teller molecules
|-
| Tijs Karman || TCC || Tuesday, February-28-2023 || 11:00 || HG02.028 || Thermalization
|-
| Ad van der Avoird || TCC || Tuesday, February-14-2023 || 11:00 || HG02.028 || Rovibrational transition rates in molecular collisions for astrophysical modeling
|-
| Gilles de Wijs || TCC || Tuesday, February-07-2023 || 11:00 || HG02.028 || Progress report on GIPAW NMR shielding with spin-orbit
|-
| Aleksandra Kiuberis || Groningen || Thursday, December-08-2022 || 11:00 || Zoom || Theoretical study of exotic molecules
|-
| Dipanshu Kumar || TCC || Thursday, November-24-2022 || 11:00 || HG00.506 || Understanding the mechanism of water catalyzed reactions of 2-Methylbenzothiazole using metadynamics
|-
| Amjad Sharafeddien || TCC || Thursday, November-17-2022 || 11:00 || HG00.506 || Field control of molecular collisions
|-
| Ahmad Adam || Wuppertal || Thursday, November-10-2022 || 11:00 || zoom || The Internal Motion of a Free Radical: A Variational Approach
|-
| Nicolo' Villa || Polimi Milano || Thursday, November-03-2022 || 11:00 || HG00.506 || Modelling the adsorption of organic friction modifiers on steel surfaces
|-
| Roel van de Ven || TCC || Thursday, October-27-2022 || 11:00 || HG00.506 || Accelerating the conformational search by combining neural networks and vibrational spectroscopy
|-
| Kim Steenbakkers || FELIX+TCC || Thursday, October-20-2022 || 11:00 || HG00.506 || Probing covalent binding of noble gases: Proof of principle study with ArOH+
|-
| Carlos Rocha || Leiden || Thursday, October-06-2022 || 11:00 || HG00.506 and Zoom || Potential energy surfaces of astrochemically relevant molecules: a short story in several acts
|-
| Tom Speelman || TCC || Thursday, September-29-2022 || 11:00 || HG00.506 || Molecular Dynamics of CO2, H2O and H2 in Mg-MOF74
|-
| Marijn Man|| TCC || Thursday, September-1-2022 || 11:00 || HG03.085 and Zoom || Practice for CHAINS -- short talk
|-
| Jop Wolffs || TCC || Tuesday, July-12-2022 || 15:00 || HG03.054 and Zoom || A DFT study of the magneto-elastic and magnetocaloric properties of new candidate materials for room temperature refrigeration
|-
| Gilles A. de Wijs || TCC || Tuesday, July-05-2022 || 11:00 || HG02.053 and Zoom || Developments concerning NMR parameters: testing and application
|-
| Lele Fang || TCC || Tuesday, June-28-2022 || 11:00 || HG02.053 and Zoom || Investigation of anion mobility in YOH with computational first-principles methods
|-
| Daria Galimberti || TCC || Tuesday, June-21-2022 || 11:00 || HG03.085 and Zoom || Vibrational Circular Dichroism from DFT-MD simulations
|-
| Bas van Beek || VU || Tuesday, June-14-2022 || 11:00 || Zoom || CAT: A Compound Attachment Tool for the construction of composite organic-inorganic chemical species
|-
| Dipanshu Kumar || TCC || Tuesday, June-07-2022 || 11:00 || HG03.085 and Zoom || Hybrid QM:QM methods for adsorption of ethanol in H-MFI
|-
| Prof. Gerrit Groenenboom || TCC || Tuesday, May-31-2022 || 11:00 || HG03.085 and Zoom || Computing intensities in Renner-Teller spectra
|-
| Pascal Vermeeren || VU || Tuesday, May-24-2022 || 11:00 || Zoom || Iminium Catalysis and the Story of Asynchronicity
|-
| Tijs Karman || TCC || Tuesday, May-10-2022 || 11:00 || HG03.085 and zoom || Improv
|-
| Bauke Smits || Leiden || Tuesday, April-26-2022 || 11:00 || Zoom || Accurate Description of the Quantum Dynamical Surface Temperature Effects on the Dissociative Chemisorption of H2 from Cu(111)
|-
| Malek Ben Khalifa || KU Leuven || Tuesday, April-05-2022 || 11:00 || Zoom || Inelastic scattering of interstellar Methyl isocyanide (CH3NC) by Helium : Cross-sections and rate coefficients for A− and E−CH3NC-He
|-
| Gijs Schaftenaar || TCC || Tuesday, March-29-2022 || 11:00 || Zoom || tba
|-
| Erwan Privat || TCC || Tuesday, March-22-2022 || 11:00 || Zoom || tba
|-
| Marijn Man || TCC || Tuesday, March-8-2022 || 11:00 || Zoom || tba
|-
| Prof. Herma Cuppen || TCC || Tuesday, February-22-2022 || 11:00 || Zoom || tba
|-
| Alberto Pérez de Alba Ortíz || Utrecht || Tuesday, February-15-2022 || 11:00 || Zoom || Traversing the free-energy pathways of intricate biomolecular processes
|-
| Etienne Walraven || TCC || Tuesday, February-8-2022 || 11:00 || Zoom || Nuclear tunneling events in low-temperature glasses
|-
| Ad van der Avoird || TCC || Tuesday, February-1-2022 || 11:00 || Zoom || The ammonia dimer story
|-
| Bernadette Mohr || UvA || Tuesday, December-14-2021 || 11:00 || Zoom || Rational discovery of cardiolipin-selective small molecules by coarse-grained high-throughput simulations
|-
| Saba Ghasemlou || TCC || Tuesday, November-23-2021 || 11:00 || Zoom || tba
|-
| Maximilian Menger || Groningen || Tuesday, November-16-2021 || 11:00 || Zoom || Non-adiabatic Molecular Dynamics: A data-driven approach
|-
| Prof. Herma Cuppen || TCC || Tuesday, November-02-2021 || 11:00 || Zoom || Energy dissipation and restructuring in interstellar ice
|-
| Jesús Pérez Ríos || Fritz Haber || Tuesday, October-26-2021 || 11:00 || Zoom || Few-body processes in atom-ion hybrid systems
|-
| Dipanshu Kumar || TCC || Tuesday, October-19-2021 || 11:00 || Zoom || Energy transfer in formaldehyde-graphene collision
|-
| Alice Cuzzocrea || Twente || Tuesday, October-05-2021 || 11:00 || Zoom || Modeling photo-excitations with quantum Monte Carlo
|-
| Prof. Gerrit Groenenboom || TCC || Tuesday, September-28-2021 || 11:00 || Zoom || Anharmonic vibrations
|-
| Caroline Stadler || TCC || Tuesday, July-27-2021 || 11:00 || Zoom || The gas-grain modelling of the chemical evolution of molecular clouds as a function of metallicity
|-
| Flavio Siro Brigiano || VU Brussel || Tuesday, July-22-2021 || 11:00 || Zoom || Reactivity at aqueous interfaces by enhanced sampling MD simulations
|-
| MSc Saba Ghasemlou || TCC || Tuesday, July-13-2021 || 11:00 || Zoom || Simulation of the phase transition in DL-methionine
|-
| Erwan Privat || TCC || Tuesday, July-06-2021 || 11:00 || Zoom || Quantum dynamics of the oxygen isotopic exchange: lifetimes of metastable states of the ozone intermediate complex
|-
| Fabian Berger || HU Berlin || Tuesday, June-29-2021 || 11:00 || Zoom || MD Simulations with Chemical Accuracy - Adsorption in Zeolites
|-
| Daria Galimberti || TCC || Tuesday, June-22-2021 || 11:00 || Zoom || Vibrational specrtra from MD simulations: strengths and weaknesses
|-
| Lieke Geessinck || TCC || Tuesday, June-15-2021 || 11:00 || Zoom || Potential energy surfaces of the tagged Renner Teller ion C2H+
|-
| Mattew D. Frye || Durham University || Tuesday, June-08-2021 || 11:00 || Zoom || tba
|-
| Prof. Herma Cuppen || TCC || Tuesday, June-01-2021 || 11:00 || Zoom || tba
|-
| MSc Kim Steenbakkers || FELIX+TCC || Tuesday, May-25-2021 || 11:00 || Zoom || Elucidation of Renner-Teller and spin-orbit splitting patterns for Ne-C2H+ weakly bound complex
|-
|}

== History, 2011-2016 ==
[http://www.theochem.ru.nl/meeting.html Meetings 2011-2016]

Groupmeeting

2024-06-02T18:06:44Z

Gerritg: /* Group meeting schedule Theoretical and Computational Chemistry */

== Preliminary schedule, subject to change ==

11am -- 12noon on Thursdays

* 9 may, Ascension day
* HG00.616, 16 may, Tom Speelman
* HG00.616, 23 may, Jesse Voorhorst (Goudappel, Deventer)
* HG00.065, 30 may, No meeting, PPIMM PhD Day
* HG00.065, 6 jun, Joseph Salaris
* HG01.029, 13 jun, Ad
* HG01.029, 20 jun, Dipanshu Kumar
* HG01.029, 27 jun, Gilles

== Group meeting schedule Theoretical and Computational Chemistry ==
HG00.065, 25 apr, Marlene Bosquez

{| class="wikitable"
! Name !! from !! date !! time !! location || title
|-
| Jesse Voorhorts || Deventer || Thursday, May-23-2024 || 11:00 || HG00.065 ||
|-
| Tom Speelman || TCC || Thursday, May-16-2024 || 11:00 || HG00.065 || NMR
|-
| Marlene Bosquez || Budapest || Thursday, April-25-2024 || 11:00 || HG00.065 || Raman spectroscopy of thymine and uracil
|-
| Tijs Karman || RU || Thursday, April-18-2024 || 11:00 || HG00.304 || BEC of dipolar molecules
|-
| Jasper v/d Kraats || TU/e || Thursday, April-11-2024 || 11:00 || HG00.304 || Non-equilibrium correlation dynamics in the unitary Bose gas
|-
| Etienne Walraven || TCC || Tuesday, April-02-2024 || 11:00 || HG00.023 || Ultracold molecules: how not to lose them -- A step towards larger molecular quantum computers
|-
| Herma Cuppen || TCC || Tuesday, March-26-2024 || 11:00 || HG01.029 ||
|-
| Yuly Chamorro Mena || Groningen || Tuesday, March-19-2024 || 11:00 || HG01.029 ||
|-
| Roel van de Ven || TCC || Tuesday, March-05-2024 || 11:00 || HG01.029 || Building blocks for accelerating conformational search using vibrational spectra and machine learning
|-
| Etienne Walraven || TCC || Tuesday, February-20-2024 || 11:00 || HG01.029 || Rotational Repulsion: Rotational state dependence of interactions between polar molecules
|-
| Hashem Jabor || TCC || Tuesday, February-13-2024 || 11:00 || HG00.308 ||
|-
| Sasha Kiuberis || TCC || Tuesday, February-06-2024 || 11:00 || HG00.308 ||
|-
| Joseph Salaris || TCC || Tuesday, December-12-2023 || 11:00 || Mercator 3, 03.057 || ERS Ice Age modeling project
|-
| Zeno van den Heuvel || TCC || Tuesday, December-05-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Kevin Pérez || TCC || Tuesday, November-21-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Nikhila Chandran || TCC || Tuesday, November-14-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Tobias Dijkhuis || TCC || Tuesday, November-07-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Dian Schrauwen || TCC || Tuesday, October-31-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Dipanshu Kumar || TCC || Tuesday, October-24-2023 || 11:00 || Mercator 3, 03.057 || Revealing the unique role of water in the formation of benzothiazoles
|-
| Marijn Man || TCC || Tuesday, October-03-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Tom Speelman || TCC || Tuesday, July-04-2023 || 11:00 || HG00.506 || Double-edged approach to Ab Initio Solid-state NMR Shieldings
|-
| Dian Schrauwen || TCC || Tuesday, June-20-2023 || 11:00 || HG00.506 || On-resonance infrared irradiation of interstellar ice analogues
|-
| Gerrit C. Groenenboom || TCC || Tuesday, June-13-2023 || 11:00 || HG00.506 || Diabatic states for CCH+
|-
| Kevin Perez Alvarez || Groningen || MONDAY, June-12-2023 || 13:30 || HG02.032 || Radiative Association of Diatomic Molecules: in the Interstellar Medium
|-
| Roel van de Ven || TCC || Tuesday, June-06-2023 || 11:00 || HG00.506 || Building blocks for accelerating conformational search using vibrational spectra
|-
| Joseph Salaris || TCC || Tuesday, May-30-2023 || 11:00 || HG00.310 || Kinetic Monte Carlo (KMC) simulation of interstellar ice layers
|-
| Brian Ferrari || Leiden || Tuesday, May-23-2023 || 11:00 || HG00.303 || Floating in Space: How to Treat the Weak Interaction between CO Molecules in Interstellar Ices
|-
| Bernd Ensing || UvA || Wednesday, May-17-2023 || 10:15 || HG00.514 || Chemical data science entering the fifth paradigm of scientific discoveryspectroscopy in thermotropic Liquid Crystals
|-
| Balakrishnan Naduvalath || University of Nevada || Monday, May-15-2023 || 11:00 || HG00.303 || Chemistry in the Extreme Quantum Regime
|-
| Laura Cattaneo || Max-Planck-Institut,Heidelberg || Thursday, May-11-2023 || 16:30 || HG00.310 || THz spectroscopy in thermotropic Liquid Crystals
|-
| Daniel Stuefer || TCC || Tuesday, May-9-2023 || 11:00 || HG00.506 ||
|-
| Etienne Walraven || TCC || Tuesday, April-11-2023 || 11:00 || HG00.506 || How to become the chosen one: Deterministic tweezer loading of ultracold molecules
|-
| Dipanshu Kumar || TCC || Tuesday, March-21-2023 || 11:00 || HG02.028 || Hybrid QM:QM methods for adsorption of ethanol in H-MFI
|-
| Jacqueline Zeitler || TCC || Tuesday, March-14-2023 || 11:00 || HG02.028 || tba
|-
| Kim Steenbakkers || TCC || Tuesday, March-7-2023 || 11:00 || HG02.028 || The rare-gas effect on Renner-Teller molecules
|-
| Tijs Karman || TCC || Tuesday, February-28-2023 || 11:00 || HG02.028 || Thermalization
|-
| Ad van der Avoird || TCC || Tuesday, February-14-2023 || 11:00 || HG02.028 || Rovibrational transition rates in molecular collisions for astrophysical modeling
|-
| Gilles de Wijs || TCC || Tuesday, February-07-2023 || 11:00 || HG02.028 || Progress report on GIPAW NMR shielding with spin-orbit
|-
| Aleksandra Kiuberis || Groningen || Thursday, December-08-2022 || 11:00 || Zoom || Theoretical study of exotic molecules
|-
| Dipanshu Kumar || TCC || Thursday, November-24-2022 || 11:00 || HG00.506 || Understanding the mechanism of water catalyzed reactions of 2-Methylbenzothiazole using metadynamics
|-
| Amjad Sharafeddien || TCC || Thursday, November-17-2022 || 11:00 || HG00.506 || Field control of molecular collisions
|-
| Ahmad Adam || Wuppertal || Thursday, November-10-2022 || 11:00 || zoom || The Internal Motion of a Free Radical: A Variational Approach
|-
| Nicolo' Villa || Polimi Milano || Thursday, November-03-2022 || 11:00 || HG00.506 || Modelling the adsorption of organic friction modifiers on steel surfaces
|-
| Roel van de Ven || TCC || Thursday, October-27-2022 || 11:00 || HG00.506 || Accelerating the conformational search by combining neural networks and vibrational spectroscopy
|-
| Kim Steenbakkers || FELIX+TCC || Thursday, October-20-2022 || 11:00 || HG00.506 || Probing covalent binding of noble gases: Proof of principle study with ArOH+
|-
| Carlos Rocha || Leiden || Thursday, October-06-2022 || 11:00 || HG00.506 and Zoom || Potential energy surfaces of astrochemically relevant molecules: a short story in several acts
|-
| Tom Speelman || TCC || Thursday, September-29-2022 || 11:00 || HG00.506 || Molecular Dynamics of CO2, H2O and H2 in Mg-MOF74
|-
| Marijn Man|| TCC || Thursday, September-1-2022 || 11:00 || HG03.085 and Zoom || Practice for CHAINS -- short talk
|-
| Jop Wolffs || TCC || Tuesday, July-12-2022 || 15:00 || HG03.054 and Zoom || A DFT study of the magneto-elastic and magnetocaloric properties of new candidate materials for room temperature refrigeration
|-
| Gilles A. de Wijs || TCC || Tuesday, July-05-2022 || 11:00 || HG02.053 and Zoom || Developments concerning NMR parameters: testing and application
|-
| Lele Fang || TCC || Tuesday, June-28-2022 || 11:00 || HG02.053 and Zoom || Investigation of anion mobility in YOH with computational first-principles methods
|-
| Daria Galimberti || TCC || Tuesday, June-21-2022 || 11:00 || HG03.085 and Zoom || Vibrational Circular Dichroism from DFT-MD simulations
|-
| Bas van Beek || VU || Tuesday, June-14-2022 || 11:00 || Zoom || CAT: A Compound Attachment Tool for the construction of composite organic-inorganic chemical species
|-
| Dipanshu Kumar || TCC || Tuesday, June-07-2022 || 11:00 || HG03.085 and Zoom || Hybrid QM:QM methods for adsorption of ethanol in H-MFI
|-
| Prof. Gerrit Groenenboom || TCC || Tuesday, May-31-2022 || 11:00 || HG03.085 and Zoom || Computing intensities in Renner-Teller spectra
|-
| Pascal Vermeeren || VU || Tuesday, May-24-2022 || 11:00 || Zoom || Iminium Catalysis and the Story of Asynchronicity
|-
| Tijs Karman || TCC || Tuesday, May-10-2022 || 11:00 || HG03.085 and zoom || Improv
|-
| Bauke Smits || Leiden || Tuesday, April-26-2022 || 11:00 || Zoom || Accurate Description of the Quantum Dynamical Surface Temperature Effects on the Dissociative Chemisorption of H2 from Cu(111)
|-
| Malek Ben Khalifa || KU Leuven || Tuesday, April-05-2022 || 11:00 || Zoom || Inelastic scattering of interstellar Methyl isocyanide (CH3NC) by Helium : Cross-sections and rate coefficients for A− and E−CH3NC-He
|-
| Gijs Schaftenaar || TCC || Tuesday, March-29-2022 || 11:00 || Zoom || tba
|-
| Erwan Privat || TCC || Tuesday, March-22-2022 || 11:00 || Zoom || tba
|-
| Marijn Man || TCC || Tuesday, March-8-2022 || 11:00 || Zoom || tba
|-
| Prof. Herma Cuppen || TCC || Tuesday, February-22-2022 || 11:00 || Zoom || tba
|-
| Alberto Pérez de Alba Ortíz || Utrecht || Tuesday, February-15-2022 || 11:00 || Zoom || Traversing the free-energy pathways of intricate biomolecular processes
|-
| Etienne Walraven || TCC || Tuesday, February-8-2022 || 11:00 || Zoom || Nuclear tunneling events in low-temperature glasses
|-
| Ad van der Avoird || TCC || Tuesday, February-1-2022 || 11:00 || Zoom || The ammonia dimer story
|-
| Bernadette Mohr || UvA || Tuesday, December-14-2021 || 11:00 || Zoom || Rational discovery of cardiolipin-selective small molecules by coarse-grained high-throughput simulations
|-
| Saba Ghasemlou || TCC || Tuesday, November-23-2021 || 11:00 || Zoom || tba
|-
| Maximilian Menger || Groningen || Tuesday, November-16-2021 || 11:00 || Zoom || Non-adiabatic Molecular Dynamics: A data-driven approach
|-
| Prof. Herma Cuppen || TCC || Tuesday, November-02-2021 || 11:00 || Zoom || Energy dissipation and restructuring in interstellar ice
|-
| Jesús Pérez Ríos || Fritz Haber || Tuesday, October-26-2021 || 11:00 || Zoom || Few-body processes in atom-ion hybrid systems
|-
| Dipanshu Kumar || TCC || Tuesday, October-19-2021 || 11:00 || Zoom || Energy transfer in formaldehyde-graphene collision
|-
| Alice Cuzzocrea || Twente || Tuesday, October-05-2021 || 11:00 || Zoom || Modeling photo-excitations with quantum Monte Carlo
|-
| Prof. Gerrit Groenenboom || TCC || Tuesday, September-28-2021 || 11:00 || Zoom || Anharmonic vibrations
|-
| Caroline Stadler || TCC || Tuesday, July-27-2021 || 11:00 || Zoom || The gas-grain modelling of the chemical evolution of molecular clouds as a function of metallicity
|-
| Flavio Siro Brigiano || VU Brussel || Tuesday, July-22-2021 || 11:00 || Zoom || Reactivity at aqueous interfaces by enhanced sampling MD simulations
|-
| MSc Saba Ghasemlou || TCC || Tuesday, July-13-2021 || 11:00 || Zoom || Simulation of the phase transition in DL-methionine
|-
| Erwan Privat || TCC || Tuesday, July-06-2021 || 11:00 || Zoom || Quantum dynamics of the oxygen isotopic exchange: lifetimes of metastable states of the ozone intermediate complex
|-
| Fabian Berger || HU Berlin || Tuesday, June-29-2021 || 11:00 || Zoom || MD Simulations with Chemical Accuracy - Adsorption in Zeolites
|-
| Daria Galimberti || TCC || Tuesday, June-22-2021 || 11:00 || Zoom || Vibrational specrtra from MD simulations: strengths and weaknesses
|-
| Lieke Geessinck || TCC || Tuesday, June-15-2021 || 11:00 || Zoom || Potential energy surfaces of the tagged Renner Teller ion C2H+
|-
| Mattew D. Frye || Durham University || Tuesday, June-08-2021 || 11:00 || Zoom || tba
|-
| Prof. Herma Cuppen || TCC || Tuesday, June-01-2021 || 11:00 || Zoom || tba
|-
| MSc Kim Steenbakkers || FELIX+TCC || Tuesday, May-25-2021 || 11:00 || Zoom || Elucidation of Renner-Teller and spin-orbit splitting patterns for Ne-C2H+ weakly bound complex
|-
|}

== History, 2011-2016 ==
[http://www.theochem.ru.nl/meeting.html Meetings 2011-2016]

Groupmeeting

2024-06-02T18:05:24Z

Gerritg: /* Group meeting schedule Theoretical and Computational Chemistry */

== Preliminary schedule, subject to change ==

11am -- 12noon on Thursdays

* 9 may, Ascension day
* HG00.616, 16 may, Tom Speelman
* HG00.616, 23 may, Jesse Voorhorst (Goudappel, Deventer)
* HG00.065, 30 may, No meeting, PPIMM PhD Day
* HG00.065, 6 jun, Joseph Salaris
* HG01.029, 13 jun, Ad
* HG01.029, 20 jun, Dipanshu Kumar
* HG01.029, 27 jun, Gilles

== Group meeting schedule Theoretical and Computational Chemistry ==
HG00.065, 25 apr, Marlene Bosquez

{| class="wikitable"
! Name !! from !! date !! time !! location || title
|-
| Tom Speelman || TCC || Thursday, May-16-2024 || 11:00 || HG00.065 || NMR
|-
| Marlene Bosquez || Budapest || Thursday, April-25-2024 || 11:00 || HG00.065 || Raman spectroscopy of thymine and uracil
|-
| Tijs Karman || RU || Thursday, April-18-2024 || 11:00 || HG00.304 || BEC of dipolar molecules
|-
| Jasper v/d Kraats || TU/e || Thursday, April-11-2024 || 11:00 || HG00.304 || Non-equilibrium correlation dynamics in the unitary Bose gas
|-
| Etienne Walraven || TCC || Tuesday, April-02-2024 || 11:00 || HG00.023 || Ultracold molecules: how not to lose them -- A step towards larger molecular quantum computers
|-
| Herma Cuppen || TCC || Tuesday, March-26-2024 || 11:00 || HG01.029 ||
|-
| Yuly Chamorro Mena || Groningen || Tuesday, March-19-2024 || 11:00 || HG01.029 ||
|-
| Roel van de Ven || TCC || Tuesday, March-05-2024 || 11:00 || HG01.029 || Building blocks for accelerating conformational search using vibrational spectra and machine learning
|-
| Etienne Walraven || TCC || Tuesday, February-20-2024 || 11:00 || HG01.029 || Rotational Repulsion: Rotational state dependence of interactions between polar molecules
|-
| Hashem Jabor || TCC || Tuesday, February-13-2024 || 11:00 || HG00.308 ||
|-
| Sasha Kiuberis || TCC || Tuesday, February-06-2024 || 11:00 || HG00.308 ||
|-
| Joseph Salaris || TCC || Tuesday, December-12-2023 || 11:00 || Mercator 3, 03.057 || ERS Ice Age modeling project
|-
| Zeno van den Heuvel || TCC || Tuesday, December-05-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Kevin Pérez || TCC || Tuesday, November-21-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Nikhila Chandran || TCC || Tuesday, November-14-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Tobias Dijkhuis || TCC || Tuesday, November-07-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Dian Schrauwen || TCC || Tuesday, October-31-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Dipanshu Kumar || TCC || Tuesday, October-24-2023 || 11:00 || Mercator 3, 03.057 || Revealing the unique role of water in the formation of benzothiazoles
|-
| Marijn Man || TCC || Tuesday, October-03-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Tom Speelman || TCC || Tuesday, July-04-2023 || 11:00 || HG00.506 || Double-edged approach to Ab Initio Solid-state NMR Shieldings
|-
| Dian Schrauwen || TCC || Tuesday, June-20-2023 || 11:00 || HG00.506 || On-resonance infrared irradiation of interstellar ice analogues
|-
| Gerrit C. Groenenboom || TCC || Tuesday, June-13-2023 || 11:00 || HG00.506 || Diabatic states for CCH+
|-
| Kevin Perez Alvarez || Groningen || MONDAY, June-12-2023 || 13:30 || HG02.032 || Radiative Association of Diatomic Molecules: in the Interstellar Medium
|-
| Roel van de Ven || TCC || Tuesday, June-06-2023 || 11:00 || HG00.506 || Building blocks for accelerating conformational search using vibrational spectra
|-
| Joseph Salaris || TCC || Tuesday, May-30-2023 || 11:00 || HG00.310 || Kinetic Monte Carlo (KMC) simulation of interstellar ice layers
|-
| Brian Ferrari || Leiden || Tuesday, May-23-2023 || 11:00 || HG00.303 || Floating in Space: How to Treat the Weak Interaction between CO Molecules in Interstellar Ices
|-
| Bernd Ensing || UvA || Wednesday, May-17-2023 || 10:15 || HG00.514 || Chemical data science entering the fifth paradigm of scientific discoveryspectroscopy in thermotropic Liquid Crystals
|-
| Balakrishnan Naduvalath || University of Nevada || Monday, May-15-2023 || 11:00 || HG00.303 || Chemistry in the Extreme Quantum Regime
|-
| Laura Cattaneo || Max-Planck-Institut,Heidelberg || Thursday, May-11-2023 || 16:30 || HG00.310 || THz spectroscopy in thermotropic Liquid Crystals
|-
| Daniel Stuefer || TCC || Tuesday, May-9-2023 || 11:00 || HG00.506 ||
|-
| Etienne Walraven || TCC || Tuesday, April-11-2023 || 11:00 || HG00.506 || How to become the chosen one: Deterministic tweezer loading of ultracold molecules
|-
| Dipanshu Kumar || TCC || Tuesday, March-21-2023 || 11:00 || HG02.028 || Hybrid QM:QM methods for adsorption of ethanol in H-MFI
|-
| Jacqueline Zeitler || TCC || Tuesday, March-14-2023 || 11:00 || HG02.028 || tba
|-
| Kim Steenbakkers || TCC || Tuesday, March-7-2023 || 11:00 || HG02.028 || The rare-gas effect on Renner-Teller molecules
|-
| Tijs Karman || TCC || Tuesday, February-28-2023 || 11:00 || HG02.028 || Thermalization
|-
| Ad van der Avoird || TCC || Tuesday, February-14-2023 || 11:00 || HG02.028 || Rovibrational transition rates in molecular collisions for astrophysical modeling
|-
| Gilles de Wijs || TCC || Tuesday, February-07-2023 || 11:00 || HG02.028 || Progress report on GIPAW NMR shielding with spin-orbit
|-
| Aleksandra Kiuberis || Groningen || Thursday, December-08-2022 || 11:00 || Zoom || Theoretical study of exotic molecules
|-
| Dipanshu Kumar || TCC || Thursday, November-24-2022 || 11:00 || HG00.506 || Understanding the mechanism of water catalyzed reactions of 2-Methylbenzothiazole using metadynamics
|-
| Amjad Sharafeddien || TCC || Thursday, November-17-2022 || 11:00 || HG00.506 || Field control of molecular collisions
|-
| Ahmad Adam || Wuppertal || Thursday, November-10-2022 || 11:00 || zoom || The Internal Motion of a Free Radical: A Variational Approach
|-
| Nicolo' Villa || Polimi Milano || Thursday, November-03-2022 || 11:00 || HG00.506 || Modelling the adsorption of organic friction modifiers on steel surfaces
|-
| Roel van de Ven || TCC || Thursday, October-27-2022 || 11:00 || HG00.506 || Accelerating the conformational search by combining neural networks and vibrational spectroscopy
|-
| Kim Steenbakkers || FELIX+TCC || Thursday, October-20-2022 || 11:00 || HG00.506 || Probing covalent binding of noble gases: Proof of principle study with ArOH+
|-
| Carlos Rocha || Leiden || Thursday, October-06-2022 || 11:00 || HG00.506 and Zoom || Potential energy surfaces of astrochemically relevant molecules: a short story in several acts
|-
| Tom Speelman || TCC || Thursday, September-29-2022 || 11:00 || HG00.506 || Molecular Dynamics of CO2, H2O and H2 in Mg-MOF74
|-
| Marijn Man|| TCC || Thursday, September-1-2022 || 11:00 || HG03.085 and Zoom || Practice for CHAINS -- short talk
|-
| Jop Wolffs || TCC || Tuesday, July-12-2022 || 15:00 || HG03.054 and Zoom || A DFT study of the magneto-elastic and magnetocaloric properties of new candidate materials for room temperature refrigeration
|-
| Gilles A. de Wijs || TCC || Tuesday, July-05-2022 || 11:00 || HG02.053 and Zoom || Developments concerning NMR parameters: testing and application
|-
| Lele Fang || TCC || Tuesday, June-28-2022 || 11:00 || HG02.053 and Zoom || Investigation of anion mobility in YOH with computational first-principles methods
|-
| Daria Galimberti || TCC || Tuesday, June-21-2022 || 11:00 || HG03.085 and Zoom || Vibrational Circular Dichroism from DFT-MD simulations
|-
| Bas van Beek || VU || Tuesday, June-14-2022 || 11:00 || Zoom || CAT: A Compound Attachment Tool for the construction of composite organic-inorganic chemical species
|-
| Dipanshu Kumar || TCC || Tuesday, June-07-2022 || 11:00 || HG03.085 and Zoom || Hybrid QM:QM methods for adsorption of ethanol in H-MFI
|-
| Prof. Gerrit Groenenboom || TCC || Tuesday, May-31-2022 || 11:00 || HG03.085 and Zoom || Computing intensities in Renner-Teller spectra
|-
| Pascal Vermeeren || VU || Tuesday, May-24-2022 || 11:00 || Zoom || Iminium Catalysis and the Story of Asynchronicity
|-
| Tijs Karman || TCC || Tuesday, May-10-2022 || 11:00 || HG03.085 and zoom || Improv
|-
| Bauke Smits || Leiden || Tuesday, April-26-2022 || 11:00 || Zoom || Accurate Description of the Quantum Dynamical Surface Temperature Effects on the Dissociative Chemisorption of H2 from Cu(111)
|-
| Malek Ben Khalifa || KU Leuven || Tuesday, April-05-2022 || 11:00 || Zoom || Inelastic scattering of interstellar Methyl isocyanide (CH3NC) by Helium : Cross-sections and rate coefficients for A− and E−CH3NC-He
|-
| Gijs Schaftenaar || TCC || Tuesday, March-29-2022 || 11:00 || Zoom || tba
|-
| Erwan Privat || TCC || Tuesday, March-22-2022 || 11:00 || Zoom || tba
|-
| Marijn Man || TCC || Tuesday, March-8-2022 || 11:00 || Zoom || tba
|-
| Prof. Herma Cuppen || TCC || Tuesday, February-22-2022 || 11:00 || Zoom || tba
|-
| Alberto Pérez de Alba Ortíz || Utrecht || Tuesday, February-15-2022 || 11:00 || Zoom || Traversing the free-energy pathways of intricate biomolecular processes
|-
| Etienne Walraven || TCC || Tuesday, February-8-2022 || 11:00 || Zoom || Nuclear tunneling events in low-temperature glasses
|-
| Ad van der Avoird || TCC || Tuesday, February-1-2022 || 11:00 || Zoom || The ammonia dimer story
|-
| Bernadette Mohr || UvA || Tuesday, December-14-2021 || 11:00 || Zoom || Rational discovery of cardiolipin-selective small molecules by coarse-grained high-throughput simulations
|-
| Saba Ghasemlou || TCC || Tuesday, November-23-2021 || 11:00 || Zoom || tba
|-
| Maximilian Menger || Groningen || Tuesday, November-16-2021 || 11:00 || Zoom || Non-adiabatic Molecular Dynamics: A data-driven approach
|-
| Prof. Herma Cuppen || TCC || Tuesday, November-02-2021 || 11:00 || Zoom || Energy dissipation and restructuring in interstellar ice
|-
| Jesús Pérez Ríos || Fritz Haber || Tuesday, October-26-2021 || 11:00 || Zoom || Few-body processes in atom-ion hybrid systems
|-
| Dipanshu Kumar || TCC || Tuesday, October-19-2021 || 11:00 || Zoom || Energy transfer in formaldehyde-graphene collision
|-
| Alice Cuzzocrea || Twente || Tuesday, October-05-2021 || 11:00 || Zoom || Modeling photo-excitations with quantum Monte Carlo
|-
| Prof. Gerrit Groenenboom || TCC || Tuesday, September-28-2021 || 11:00 || Zoom || Anharmonic vibrations
|-
| Caroline Stadler || TCC || Tuesday, July-27-2021 || 11:00 || Zoom || The gas-grain modelling of the chemical evolution of molecular clouds as a function of metallicity
|-
| Flavio Siro Brigiano || VU Brussel || Tuesday, July-22-2021 || 11:00 || Zoom || Reactivity at aqueous interfaces by enhanced sampling MD simulations
|-
| MSc Saba Ghasemlou || TCC || Tuesday, July-13-2021 || 11:00 || Zoom || Simulation of the phase transition in DL-methionine
|-
| Erwan Privat || TCC || Tuesday, July-06-2021 || 11:00 || Zoom || Quantum dynamics of the oxygen isotopic exchange: lifetimes of metastable states of the ozone intermediate complex
|-
| Fabian Berger || HU Berlin || Tuesday, June-29-2021 || 11:00 || Zoom || MD Simulations with Chemical Accuracy - Adsorption in Zeolites
|-
| Daria Galimberti || TCC || Tuesday, June-22-2021 || 11:00 || Zoom || Vibrational specrtra from MD simulations: strengths and weaknesses
|-
| Lieke Geessinck || TCC || Tuesday, June-15-2021 || 11:00 || Zoom || Potential energy surfaces of the tagged Renner Teller ion C2H+
|-
| Mattew D. Frye || Durham University || Tuesday, June-08-2021 || 11:00 || Zoom || tba
|-
| Prof. Herma Cuppen || TCC || Tuesday, June-01-2021 || 11:00 || Zoom || tba
|-
| MSc Kim Steenbakkers || FELIX+TCC || Tuesday, May-25-2021 || 11:00 || Zoom || Elucidation of Renner-Teller and spin-orbit splitting patterns for Ne-C2H+ weakly bound complex
|-
|}

== History, 2011-2016 ==
[http://www.theochem.ru.nl/meeting.html Meetings 2011-2016]

Groupmeeting

2024-04-26T08:29:53Z

Gerritg: /* Preliminary schedule, subject to change */

== Preliminary schedule, subject to change ==

11am -- 12noon on Thursdays

* 9 may, Ascension day
* HG00.616, 16 may, Tom Speelman
* HG00.616, 23 may, Jesse Voorhorst (Goudappel, Deventer)
* HG00.065, 30 may, No meeting, PPIMM PhD Day
* HG00.065, 6 jun, Joseph Salaris
* HG01.029, 13 jun, Ad
* HG01.029, 20 jun, Dipanshu Kumar
* HG01.029, 27 jun, Gilles

== Group meeting schedule Theoretical and Computational Chemistry ==
HG00.065, 25 apr, Marlene Bosquez

{| class="wikitable"
! Name !! from !! date !! time !! location || title
|-
| Marlene Bosquez || Budapest || Thursday, April-25-2024 || 11:00 || HG00.065 || Raman spectroscopy of thymine and uracil
|-
| Tijs Karman || RU || Thursday, April-18-2024 || 11:00 || HG00.304 || BEC of dipolar molecules
|-
| Jasper v/d Kraats || TU/e || Thursday, April-11-2024 || 11:00 || HG00.304 || Non-equilibrium correlation dynamics in the unitary Bose gas
|-
| Etienne Walraven || TCC || Tuesday, April-02-2024 || 11:00 || HG00.023 || Ultracold molecules: how not to lose them -- A step towards larger molecular quantum computers
|-
| Herma Cuppen || TCC || Tuesday, March-26-2024 || 11:00 || HG01.029 ||
|-
| Yuly Chamorro Mena || Groningen || Tuesday, March-19-2024 || 11:00 || HG01.029 ||
|-
| Roel van de Ven || TCC || Tuesday, March-05-2024 || 11:00 || HG01.029 || Building blocks for accelerating conformational search using vibrational spectra and machine learning
|-
| Etienne Walraven || TCC || Tuesday, February-20-2024 || 11:00 || HG01.029 || Rotational Repulsion: Rotational state dependence of interactions between polar molecules
|-
| Hashem Jabor || TCC || Tuesday, February-13-2024 || 11:00 || HG00.308 ||
|-
| Sasha Kiuberis || TCC || Tuesday, February-06-2024 || 11:00 || HG00.308 ||
|-
| Joseph Salaris || TCC || Tuesday, December-12-2023 || 11:00 || Mercator 3, 03.057 || ERS Ice Age modeling project
|-
| Zeno van den Heuvel || TCC || Tuesday, December-05-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Kevin Pérez || TCC || Tuesday, November-21-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Nikhila Chandran || TCC || Tuesday, November-14-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Tobias Dijkhuis || TCC || Tuesday, November-07-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Dian Schrauwen || TCC || Tuesday, October-31-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Dipanshu Kumar || TCC || Tuesday, October-24-2023 || 11:00 || Mercator 3, 03.057 || Revealing the unique role of water in the formation of benzothiazoles
|-
| Marijn Man || TCC || Tuesday, October-03-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Tom Speelman || TCC || Tuesday, July-04-2023 || 11:00 || HG00.506 || Double-edged approach to Ab Initio Solid-state NMR Shieldings
|-
| Dian Schrauwen || TCC || Tuesday, June-20-2023 || 11:00 || HG00.506 || On-resonance infrared irradiation of interstellar ice analogues
|-
| Gerrit C. Groenenboom || TCC || Tuesday, June-13-2023 || 11:00 || HG00.506 || Diabatic states for CCH+
|-
| Kevin Perez Alvarez || Groningen || MONDAY, June-12-2023 || 13:30 || HG02.032 || Radiative Association of Diatomic Molecules: in the Interstellar Medium
|-
| Roel van de Ven || TCC || Tuesday, June-06-2023 || 11:00 || HG00.506 || Building blocks for accelerating conformational search using vibrational spectra
|-
| Joseph Salaris || TCC || Tuesday, May-30-2023 || 11:00 || HG00.310 || Kinetic Monte Carlo (KMC) simulation of interstellar ice layers
|-
| Brian Ferrari || Leiden || Tuesday, May-23-2023 || 11:00 || HG00.303 || Floating in Space: How to Treat the Weak Interaction between CO Molecules in Interstellar Ices
|-
| Bernd Ensing || UvA || Wednesday, May-17-2023 || 10:15 || HG00.514 || Chemical data science entering the fifth paradigm of scientific discoveryspectroscopy in thermotropic Liquid Crystals
|-
| Balakrishnan Naduvalath || University of Nevada || Monday, May-15-2023 || 11:00 || HG00.303 || Chemistry in the Extreme Quantum Regime
|-
| Laura Cattaneo || Max-Planck-Institut,Heidelberg || Thursday, May-11-2023 || 16:30 || HG00.310 || THz spectroscopy in thermotropic Liquid Crystals
|-
| Daniel Stuefer || TCC || Tuesday, May-9-2023 || 11:00 || HG00.506 ||
|-
| Etienne Walraven || TCC || Tuesday, April-11-2023 || 11:00 || HG00.506 || How to become the chosen one: Deterministic tweezer loading of ultracold molecules
|-
| Dipanshu Kumar || TCC || Tuesday, March-21-2023 || 11:00 || HG02.028 || Hybrid QM:QM methods for adsorption of ethanol in H-MFI
|-
| Jacqueline Zeitler || TCC || Tuesday, March-14-2023 || 11:00 || HG02.028 || tba
|-
| Kim Steenbakkers || TCC || Tuesday, March-7-2023 || 11:00 || HG02.028 || The rare-gas effect on Renner-Teller molecules
|-
| Tijs Karman || TCC || Tuesday, February-28-2023 || 11:00 || HG02.028 || Thermalization
|-
| Ad van der Avoird || TCC || Tuesday, February-14-2023 || 11:00 || HG02.028 || Rovibrational transition rates in molecular collisions for astrophysical modeling
|-
| Gilles de Wijs || TCC || Tuesday, February-07-2023 || 11:00 || HG02.028 || Progress report on GIPAW NMR shielding with spin-orbit
|-
| Aleksandra Kiuberis || Groningen || Thursday, December-08-2022 || 11:00 || Zoom || Theoretical study of exotic molecules
|-
| Dipanshu Kumar || TCC || Thursday, November-24-2022 || 11:00 || HG00.506 || Understanding the mechanism of water catalyzed reactions of 2-Methylbenzothiazole using metadynamics
|-
| Amjad Sharafeddien || TCC || Thursday, November-17-2022 || 11:00 || HG00.506 || Field control of molecular collisions
|-
| Ahmad Adam || Wuppertal || Thursday, November-10-2022 || 11:00 || zoom || The Internal Motion of a Free Radical: A Variational Approach
|-
| Nicolo' Villa || Polimi Milano || Thursday, November-03-2022 || 11:00 || HG00.506 || Modelling the adsorption of organic friction modifiers on steel surfaces
|-
| Roel van de Ven || TCC || Thursday, October-27-2022 || 11:00 || HG00.506 || Accelerating the conformational search by combining neural networks and vibrational spectroscopy
|-
| Kim Steenbakkers || FELIX+TCC || Thursday, October-20-2022 || 11:00 || HG00.506 || Probing covalent binding of noble gases: Proof of principle study with ArOH+
|-
| Carlos Rocha || Leiden || Thursday, October-06-2022 || 11:00 || HG00.506 and Zoom || Potential energy surfaces of astrochemically relevant molecules: a short story in several acts
|-
| Tom Speelman || TCC || Thursday, September-29-2022 || 11:00 || HG00.506 || Molecular Dynamics of CO2, H2O and H2 in Mg-MOF74
|-
| Marijn Man|| TCC || Thursday, September-1-2022 || 11:00 || HG03.085 and Zoom || Practice for CHAINS -- short talk
|-
| Jop Wolffs || TCC || Tuesday, July-12-2022 || 15:00 || HG03.054 and Zoom || A DFT study of the magneto-elastic and magnetocaloric properties of new candidate materials for room temperature refrigeration
|-
| Gilles A. de Wijs || TCC || Tuesday, July-05-2022 || 11:00 || HG02.053 and Zoom || Developments concerning NMR parameters: testing and application
|-
| Lele Fang || TCC || Tuesday, June-28-2022 || 11:00 || HG02.053 and Zoom || Investigation of anion mobility in YOH with computational first-principles methods
|-
| Daria Galimberti || TCC || Tuesday, June-21-2022 || 11:00 || HG03.085 and Zoom || Vibrational Circular Dichroism from DFT-MD simulations
|-
| Bas van Beek || VU || Tuesday, June-14-2022 || 11:00 || Zoom || CAT: A Compound Attachment Tool for the construction of composite organic-inorganic chemical species
|-
| Dipanshu Kumar || TCC || Tuesday, June-07-2022 || 11:00 || HG03.085 and Zoom || Hybrid QM:QM methods for adsorption of ethanol in H-MFI
|-
| Prof. Gerrit Groenenboom || TCC || Tuesday, May-31-2022 || 11:00 || HG03.085 and Zoom || Computing intensities in Renner-Teller spectra
|-
| Pascal Vermeeren || VU || Tuesday, May-24-2022 || 11:00 || Zoom || Iminium Catalysis and the Story of Asynchronicity
|-
| Tijs Karman || TCC || Tuesday, May-10-2022 || 11:00 || HG03.085 and zoom || Improv
|-
| Bauke Smits || Leiden || Tuesday, April-26-2022 || 11:00 || Zoom || Accurate Description of the Quantum Dynamical Surface Temperature Effects on the Dissociative Chemisorption of H2 from Cu(111)
|-
| Malek Ben Khalifa || KU Leuven || Tuesday, April-05-2022 || 11:00 || Zoom || Inelastic scattering of interstellar Methyl isocyanide (CH3NC) by Helium : Cross-sections and rate coefficients for A− and E−CH3NC-He
|-
| Gijs Schaftenaar || TCC || Tuesday, March-29-2022 || 11:00 || Zoom || tba
|-
| Erwan Privat || TCC || Tuesday, March-22-2022 || 11:00 || Zoom || tba
|-
| Marijn Man || TCC || Tuesday, March-8-2022 || 11:00 || Zoom || tba
|-
| Prof. Herma Cuppen || TCC || Tuesday, February-22-2022 || 11:00 || Zoom || tba
|-
| Alberto Pérez de Alba Ortíz || Utrecht || Tuesday, February-15-2022 || 11:00 || Zoom || Traversing the free-energy pathways of intricate biomolecular processes
|-
| Etienne Walraven || TCC || Tuesday, February-8-2022 || 11:00 || Zoom || Nuclear tunneling events in low-temperature glasses
|-
| Ad van der Avoird || TCC || Tuesday, February-1-2022 || 11:00 || Zoom || The ammonia dimer story
|-
| Bernadette Mohr || UvA || Tuesday, December-14-2021 || 11:00 || Zoom || Rational discovery of cardiolipin-selective small molecules by coarse-grained high-throughput simulations
|-
| Saba Ghasemlou || TCC || Tuesday, November-23-2021 || 11:00 || Zoom || tba
|-
| Maximilian Menger || Groningen || Tuesday, November-16-2021 || 11:00 || Zoom || Non-adiabatic Molecular Dynamics: A data-driven approach
|-
| Prof. Herma Cuppen || TCC || Tuesday, November-02-2021 || 11:00 || Zoom || Energy dissipation and restructuring in interstellar ice
|-
| Jesús Pérez Ríos || Fritz Haber || Tuesday, October-26-2021 || 11:00 || Zoom || Few-body processes in atom-ion hybrid systems
|-
| Dipanshu Kumar || TCC || Tuesday, October-19-2021 || 11:00 || Zoom || Energy transfer in formaldehyde-graphene collision
|-
| Alice Cuzzocrea || Twente || Tuesday, October-05-2021 || 11:00 || Zoom || Modeling photo-excitations with quantum Monte Carlo
|-
| Prof. Gerrit Groenenboom || TCC || Tuesday, September-28-2021 || 11:00 || Zoom || Anharmonic vibrations
|-
| Caroline Stadler || TCC || Tuesday, July-27-2021 || 11:00 || Zoom || The gas-grain modelling of the chemical evolution of molecular clouds as a function of metallicity
|-
| Flavio Siro Brigiano || VU Brussel || Tuesday, July-22-2021 || 11:00 || Zoom || Reactivity at aqueous interfaces by enhanced sampling MD simulations
|-
| MSc Saba Ghasemlou || TCC || Tuesday, July-13-2021 || 11:00 || Zoom || Simulation of the phase transition in DL-methionine
|-
| Erwan Privat || TCC || Tuesday, July-06-2021 || 11:00 || Zoom || Quantum dynamics of the oxygen isotopic exchange: lifetimes of metastable states of the ozone intermediate complex
|-
| Fabian Berger || HU Berlin || Tuesday, June-29-2021 || 11:00 || Zoom || MD Simulations with Chemical Accuracy - Adsorption in Zeolites
|-
| Daria Galimberti || TCC || Tuesday, June-22-2021 || 11:00 || Zoom || Vibrational specrtra from MD simulations: strengths and weaknesses
|-
| Lieke Geessinck || TCC || Tuesday, June-15-2021 || 11:00 || Zoom || Potential energy surfaces of the tagged Renner Teller ion C2H+
|-
| Mattew D. Frye || Durham University || Tuesday, June-08-2021 || 11:00 || Zoom || tba
|-
| Prof. Herma Cuppen || TCC || Tuesday, June-01-2021 || 11:00 || Zoom || tba
|-
| MSc Kim Steenbakkers || FELIX+TCC || Tuesday, May-25-2021 || 11:00 || Zoom || Elucidation of Renner-Teller and spin-orbit splitting patterns for Ne-C2H+ weakly bound complex
|-
|}

== History, 2011-2016 ==
[http://www.theochem.ru.nl/meeting.html Meetings 2011-2016]

Groupmeeting

2024-04-26T08:29:24Z

Gerritg: /* Group meeting schedule Theoretical and Computational Chemistry */

== Preliminary schedule, subject to change ==

11am -- 12noon on Thursdays

* HG00.304, 18 apr, Tijs
* HG00.065, 25 apr, Marlene Bosquez
* 9 may, Ascension day
* HG00.616, 16 may, Tom Speelman
* HG00.616, 23 may, Jesse Voorhorst (Goudappel, Deventer)
* HG00.065, 30 may, No meeting, PPIMM PhD Day
* HG00.065, 6 jun, Joseph Salaris
* HG01.029, 13 jun, Ad
* HG01.029, 20 jun, Dipanshu Kumar
* HG01.029, 27 jun, Gilles

== Group meeting schedule Theoretical and Computational Chemistry ==
HG00.065, 25 apr, Marlene Bosquez

{| class="wikitable"
! Name !! from !! date !! time !! location || title
|-
| Marlene Bosquez || Budapest || Thursday, April-25-2024 || 11:00 || HG00.065 || Raman spectroscopy of thymine and uracil
|-
| Tijs Karman || RU || Thursday, April-18-2024 || 11:00 || HG00.304 || BEC of dipolar molecules
|-
| Jasper v/d Kraats || TU/e || Thursday, April-11-2024 || 11:00 || HG00.304 || Non-equilibrium correlation dynamics in the unitary Bose gas
|-
| Etienne Walraven || TCC || Tuesday, April-02-2024 || 11:00 || HG00.023 || Ultracold molecules: how not to lose them -- A step towards larger molecular quantum computers
|-
| Herma Cuppen || TCC || Tuesday, March-26-2024 || 11:00 || HG01.029 ||
|-
| Yuly Chamorro Mena || Groningen || Tuesday, March-19-2024 || 11:00 || HG01.029 ||
|-
| Roel van de Ven || TCC || Tuesday, March-05-2024 || 11:00 || HG01.029 || Building blocks for accelerating conformational search using vibrational spectra and machine learning
|-
| Etienne Walraven || TCC || Tuesday, February-20-2024 || 11:00 || HG01.029 || Rotational Repulsion: Rotational state dependence of interactions between polar molecules
|-
| Hashem Jabor || TCC || Tuesday, February-13-2024 || 11:00 || HG00.308 ||
|-
| Sasha Kiuberis || TCC || Tuesday, February-06-2024 || 11:00 || HG00.308 ||
|-
| Joseph Salaris || TCC || Tuesday, December-12-2023 || 11:00 || Mercator 3, 03.057 || ERS Ice Age modeling project
|-
| Zeno van den Heuvel || TCC || Tuesday, December-05-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Kevin Pérez || TCC || Tuesday, November-21-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Nikhila Chandran || TCC || Tuesday, November-14-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Tobias Dijkhuis || TCC || Tuesday, November-07-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Dian Schrauwen || TCC || Tuesday, October-31-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Dipanshu Kumar || TCC || Tuesday, October-24-2023 || 11:00 || Mercator 3, 03.057 || Revealing the unique role of water in the formation of benzothiazoles
|-
| Marijn Man || TCC || Tuesday, October-03-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Tom Speelman || TCC || Tuesday, July-04-2023 || 11:00 || HG00.506 || Double-edged approach to Ab Initio Solid-state NMR Shieldings
|-
| Dian Schrauwen || TCC || Tuesday, June-20-2023 || 11:00 || HG00.506 || On-resonance infrared irradiation of interstellar ice analogues
|-
| Gerrit C. Groenenboom || TCC || Tuesday, June-13-2023 || 11:00 || HG00.506 || Diabatic states for CCH+
|-
| Kevin Perez Alvarez || Groningen || MONDAY, June-12-2023 || 13:30 || HG02.032 || Radiative Association of Diatomic Molecules: in the Interstellar Medium
|-
| Roel van de Ven || TCC || Tuesday, June-06-2023 || 11:00 || HG00.506 || Building blocks for accelerating conformational search using vibrational spectra
|-
| Joseph Salaris || TCC || Tuesday, May-30-2023 || 11:00 || HG00.310 || Kinetic Monte Carlo (KMC) simulation of interstellar ice layers
|-
| Brian Ferrari || Leiden || Tuesday, May-23-2023 || 11:00 || HG00.303 || Floating in Space: How to Treat the Weak Interaction between CO Molecules in Interstellar Ices
|-
| Bernd Ensing || UvA || Wednesday, May-17-2023 || 10:15 || HG00.514 || Chemical data science entering the fifth paradigm of scientific discoveryspectroscopy in thermotropic Liquid Crystals
|-
| Balakrishnan Naduvalath || University of Nevada || Monday, May-15-2023 || 11:00 || HG00.303 || Chemistry in the Extreme Quantum Regime
|-
| Laura Cattaneo || Max-Planck-Institut,Heidelberg || Thursday, May-11-2023 || 16:30 || HG00.310 || THz spectroscopy in thermotropic Liquid Crystals
|-
| Daniel Stuefer || TCC || Tuesday, May-9-2023 || 11:00 || HG00.506 ||
|-
| Etienne Walraven || TCC || Tuesday, April-11-2023 || 11:00 || HG00.506 || How to become the chosen one: Deterministic tweezer loading of ultracold molecules
|-
| Dipanshu Kumar || TCC || Tuesday, March-21-2023 || 11:00 || HG02.028 || Hybrid QM:QM methods for adsorption of ethanol in H-MFI
|-
| Jacqueline Zeitler || TCC || Tuesday, March-14-2023 || 11:00 || HG02.028 || tba
|-
| Kim Steenbakkers || TCC || Tuesday, March-7-2023 || 11:00 || HG02.028 || The rare-gas effect on Renner-Teller molecules
|-
| Tijs Karman || TCC || Tuesday, February-28-2023 || 11:00 || HG02.028 || Thermalization
|-
| Ad van der Avoird || TCC || Tuesday, February-14-2023 || 11:00 || HG02.028 || Rovibrational transition rates in molecular collisions for astrophysical modeling
|-
| Gilles de Wijs || TCC || Tuesday, February-07-2023 || 11:00 || HG02.028 || Progress report on GIPAW NMR shielding with spin-orbit
|-
| Aleksandra Kiuberis || Groningen || Thursday, December-08-2022 || 11:00 || Zoom || Theoretical study of exotic molecules
|-
| Dipanshu Kumar || TCC || Thursday, November-24-2022 || 11:00 || HG00.506 || Understanding the mechanism of water catalyzed reactions of 2-Methylbenzothiazole using metadynamics
|-
| Amjad Sharafeddien || TCC || Thursday, November-17-2022 || 11:00 || HG00.506 || Field control of molecular collisions
|-
| Ahmad Adam || Wuppertal || Thursday, November-10-2022 || 11:00 || zoom || The Internal Motion of a Free Radical: A Variational Approach
|-
| Nicolo' Villa || Polimi Milano || Thursday, November-03-2022 || 11:00 || HG00.506 || Modelling the adsorption of organic friction modifiers on steel surfaces
|-
| Roel van de Ven || TCC || Thursday, October-27-2022 || 11:00 || HG00.506 || Accelerating the conformational search by combining neural networks and vibrational spectroscopy
|-
| Kim Steenbakkers || FELIX+TCC || Thursday, October-20-2022 || 11:00 || HG00.506 || Probing covalent binding of noble gases: Proof of principle study with ArOH+
|-
| Carlos Rocha || Leiden || Thursday, October-06-2022 || 11:00 || HG00.506 and Zoom || Potential energy surfaces of astrochemically relevant molecules: a short story in several acts
|-
| Tom Speelman || TCC || Thursday, September-29-2022 || 11:00 || HG00.506 || Molecular Dynamics of CO2, H2O and H2 in Mg-MOF74
|-
| Marijn Man|| TCC || Thursday, September-1-2022 || 11:00 || HG03.085 and Zoom || Practice for CHAINS -- short talk
|-
| Jop Wolffs || TCC || Tuesday, July-12-2022 || 15:00 || HG03.054 and Zoom || A DFT study of the magneto-elastic and magnetocaloric properties of new candidate materials for room temperature refrigeration
|-
| Gilles A. de Wijs || TCC || Tuesday, July-05-2022 || 11:00 || HG02.053 and Zoom || Developments concerning NMR parameters: testing and application
|-
| Lele Fang || TCC || Tuesday, June-28-2022 || 11:00 || HG02.053 and Zoom || Investigation of anion mobility in YOH with computational first-principles methods
|-
| Daria Galimberti || TCC || Tuesday, June-21-2022 || 11:00 || HG03.085 and Zoom || Vibrational Circular Dichroism from DFT-MD simulations
|-
| Bas van Beek || VU || Tuesday, June-14-2022 || 11:00 || Zoom || CAT: A Compound Attachment Tool for the construction of composite organic-inorganic chemical species
|-
| Dipanshu Kumar || TCC || Tuesday, June-07-2022 || 11:00 || HG03.085 and Zoom || Hybrid QM:QM methods for adsorption of ethanol in H-MFI
|-
| Prof. Gerrit Groenenboom || TCC || Tuesday, May-31-2022 || 11:00 || HG03.085 and Zoom || Computing intensities in Renner-Teller spectra
|-
| Pascal Vermeeren || VU || Tuesday, May-24-2022 || 11:00 || Zoom || Iminium Catalysis and the Story of Asynchronicity
|-
| Tijs Karman || TCC || Tuesday, May-10-2022 || 11:00 || HG03.085 and zoom || Improv
|-
| Bauke Smits || Leiden || Tuesday, April-26-2022 || 11:00 || Zoom || Accurate Description of the Quantum Dynamical Surface Temperature Effects on the Dissociative Chemisorption of H2 from Cu(111)
|-
| Malek Ben Khalifa || KU Leuven || Tuesday, April-05-2022 || 11:00 || Zoom || Inelastic scattering of interstellar Methyl isocyanide (CH3NC) by Helium : Cross-sections and rate coefficients for A− and E−CH3NC-He
|-
| Gijs Schaftenaar || TCC || Tuesday, March-29-2022 || 11:00 || Zoom || tba
|-
| Erwan Privat || TCC || Tuesday, March-22-2022 || 11:00 || Zoom || tba
|-
| Marijn Man || TCC || Tuesday, March-8-2022 || 11:00 || Zoom || tba
|-
| Prof. Herma Cuppen || TCC || Tuesday, February-22-2022 || 11:00 || Zoom || tba
|-
| Alberto Pérez de Alba Ortíz || Utrecht || Tuesday, February-15-2022 || 11:00 || Zoom || Traversing the free-energy pathways of intricate biomolecular processes
|-
| Etienne Walraven || TCC || Tuesday, February-8-2022 || 11:00 || Zoom || Nuclear tunneling events in low-temperature glasses
|-
| Ad van der Avoird || TCC || Tuesday, February-1-2022 || 11:00 || Zoom || The ammonia dimer story
|-
| Bernadette Mohr || UvA || Tuesday, December-14-2021 || 11:00 || Zoom || Rational discovery of cardiolipin-selective small molecules by coarse-grained high-throughput simulations
|-
| Saba Ghasemlou || TCC || Tuesday, November-23-2021 || 11:00 || Zoom || tba
|-
| Maximilian Menger || Groningen || Tuesday, November-16-2021 || 11:00 || Zoom || Non-adiabatic Molecular Dynamics: A data-driven approach
|-
| Prof. Herma Cuppen || TCC || Tuesday, November-02-2021 || 11:00 || Zoom || Energy dissipation and restructuring in interstellar ice
|-
| Jesús Pérez Ríos || Fritz Haber || Tuesday, October-26-2021 || 11:00 || Zoom || Few-body processes in atom-ion hybrid systems
|-
| Dipanshu Kumar || TCC || Tuesday, October-19-2021 || 11:00 || Zoom || Energy transfer in formaldehyde-graphene collision
|-
| Alice Cuzzocrea || Twente || Tuesday, October-05-2021 || 11:00 || Zoom || Modeling photo-excitations with quantum Monte Carlo
|-
| Prof. Gerrit Groenenboom || TCC || Tuesday, September-28-2021 || 11:00 || Zoom || Anharmonic vibrations
|-
| Caroline Stadler || TCC || Tuesday, July-27-2021 || 11:00 || Zoom || The gas-grain modelling of the chemical evolution of molecular clouds as a function of metallicity
|-
| Flavio Siro Brigiano || VU Brussel || Tuesday, July-22-2021 || 11:00 || Zoom || Reactivity at aqueous interfaces by enhanced sampling MD simulations
|-
| MSc Saba Ghasemlou || TCC || Tuesday, July-13-2021 || 11:00 || Zoom || Simulation of the phase transition in DL-methionine
|-
| Erwan Privat || TCC || Tuesday, July-06-2021 || 11:00 || Zoom || Quantum dynamics of the oxygen isotopic exchange: lifetimes of metastable states of the ozone intermediate complex
|-
| Fabian Berger || HU Berlin || Tuesday, June-29-2021 || 11:00 || Zoom || MD Simulations with Chemical Accuracy - Adsorption in Zeolites
|-
| Daria Galimberti || TCC || Tuesday, June-22-2021 || 11:00 || Zoom || Vibrational specrtra from MD simulations: strengths and weaknesses
|-
| Lieke Geessinck || TCC || Tuesday, June-15-2021 || 11:00 || Zoom || Potential energy surfaces of the tagged Renner Teller ion C2H+
|-
| Mattew D. Frye || Durham University || Tuesday, June-08-2021 || 11:00 || Zoom || tba
|-
| Prof. Herma Cuppen || TCC || Tuesday, June-01-2021 || 11:00 || Zoom || tba
|-
| MSc Kim Steenbakkers || FELIX+TCC || Tuesday, May-25-2021 || 11:00 || Zoom || Elucidation of Renner-Teller and spin-orbit splitting patterns for Ne-C2H+ weakly bound complex
|-
|}

== History, 2011-2016 ==
[http://www.theochem.ru.nl/meeting.html Meetings 2011-2016]

Groupmeeting

2024-04-12T15:25:49Z

Gerritg: /* Preliminary schedule, subject to change */

== Preliminary schedule, subject to change ==

11am -- 12noon on Thursdays

* HG00.304, 18 apr, Tijs
* HG00.065, 25 apr, Marlene Bosquez
* 9 may, Ascension day
* HG00.616, 16 may, Tom Speelman
* HG00.616, 23 may, Jesse Voorhorst (Goudappel, Deventer)
* HG00.065, 30 may, No meeting, PPIMM PhD Day
* HG00.065, 6 jun, Joseph Salaris
* HG01.029, 13 jun, Ad
* HG01.029, 20 jun, Dipanshu Kumar
* HG01.029, 27 jun, Gilles

== Group meeting schedule Theoretical and Computational Chemistry ==

{| class="wikitable"
! Name !! from !! date !! time !! location || title
|-
| Jasper v/d Kraats || TU/e || Thursday, April-11-2024 || 11:00 || HG00.304 || Non-equilibrium correlation dynamics in the unitary Bose gas
|-
| Etienne Walraven || TCC || Tuesday, April-02-2024 || 11:00 || HG00.023 || Ultracold molecules: how not to lose them -- A step towards larger molecular quantum computers
|-
| Herma Cuppen || TCC || Tuesday, March-26-2024 || 11:00 || HG01.029 ||
|-
| Yuly Chamorro Mena || Groningen || Tuesday, March-19-2024 || 11:00 || HG01.029 ||
|-
| Roel van de Ven || TCC || Tuesday, March-05-2024 || 11:00 || HG01.029 || Building blocks for accelerating conformational search using vibrational spectra and machine learning
|-
| Etienne Walraven || TCC || Tuesday, February-20-2024 || 11:00 || HG01.029 || Rotational Repulsion: Rotational state dependence of interactions between polar molecules
|-
| Hashem Jabor || TCC || Tuesday, February-13-2024 || 11:00 || HG00.308 ||
|-
| Sasha Kiuberis || TCC || Tuesday, February-06-2024 || 11:00 || HG00.308 ||
|-
| Joseph Salaris || TCC || Tuesday, December-12-2023 || 11:00 || Mercator 3, 03.057 || ERS Ice Age modeling project
|-
| Zeno van den Heuvel || TCC || Tuesday, December-05-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Kevin Pérez || TCC || Tuesday, November-21-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Nikhila Chandran || TCC || Tuesday, November-14-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Tobias Dijkhuis || TCC || Tuesday, November-07-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Dian Schrauwen || TCC || Tuesday, October-31-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Dipanshu Kumar || TCC || Tuesday, October-24-2023 || 11:00 || Mercator 3, 03.057 || Revealing the unique role of water in the formation of benzothiazoles
|-
| Marijn Man || TCC || Tuesday, October-03-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Tom Speelman || TCC || Tuesday, July-04-2023 || 11:00 || HG00.506 || Double-edged approach to Ab Initio Solid-state NMR Shieldings
|-
| Dian Schrauwen || TCC || Tuesday, June-20-2023 || 11:00 || HG00.506 || On-resonance infrared irradiation of interstellar ice analogues
|-
| Gerrit C. Groenenboom || TCC || Tuesday, June-13-2023 || 11:00 || HG00.506 || Diabatic states for CCH+
|-
| Kevin Perez Alvarez || Groningen || MONDAY, June-12-2023 || 13:30 || HG02.032 || Radiative Association of Diatomic Molecules: in the Interstellar Medium
|-
| Roel van de Ven || TCC || Tuesday, June-06-2023 || 11:00 || HG00.506 || Building blocks for accelerating conformational search using vibrational spectra
|-
| Joseph Salaris || TCC || Tuesday, May-30-2023 || 11:00 || HG00.310 || Kinetic Monte Carlo (KMC) simulation of interstellar ice layers
|-
| Brian Ferrari || Leiden || Tuesday, May-23-2023 || 11:00 || HG00.303 || Floating in Space: How to Treat the Weak Interaction between CO Molecules in Interstellar Ices
|-
| Bernd Ensing || UvA || Wednesday, May-17-2023 || 10:15 || HG00.514 || Chemical data science entering the fifth paradigm of scientific discoveryspectroscopy in thermotropic Liquid Crystals
|-
| Balakrishnan Naduvalath || University of Nevada || Monday, May-15-2023 || 11:00 || HG00.303 || Chemistry in the Extreme Quantum Regime
|-
| Laura Cattaneo || Max-Planck-Institut,Heidelberg || Thursday, May-11-2023 || 16:30 || HG00.310 || THz spectroscopy in thermotropic Liquid Crystals
|-
| Daniel Stuefer || TCC || Tuesday, May-9-2023 || 11:00 || HG00.506 ||
|-
| Etienne Walraven || TCC || Tuesday, April-11-2023 || 11:00 || HG00.506 || How to become the chosen one: Deterministic tweezer loading of ultracold molecules
|-
| Dipanshu Kumar || TCC || Tuesday, March-21-2023 || 11:00 || HG02.028 || Hybrid QM:QM methods for adsorption of ethanol in H-MFI
|-
| Jacqueline Zeitler || TCC || Tuesday, March-14-2023 || 11:00 || HG02.028 || tba
|-
| Kim Steenbakkers || TCC || Tuesday, March-7-2023 || 11:00 || HG02.028 || The rare-gas effect on Renner-Teller molecules
|-
| Tijs Karman || TCC || Tuesday, February-28-2023 || 11:00 || HG02.028 || Thermalization
|-
| Ad van der Avoird || TCC || Tuesday, February-14-2023 || 11:00 || HG02.028 || Rovibrational transition rates in molecular collisions for astrophysical modeling
|-
| Gilles de Wijs || TCC || Tuesday, February-07-2023 || 11:00 || HG02.028 || Progress report on GIPAW NMR shielding with spin-orbit
|-
| Aleksandra Kiuberis || Groningen || Thursday, December-08-2022 || 11:00 || Zoom || Theoretical study of exotic molecules
|-
| Dipanshu Kumar || TCC || Thursday, November-24-2022 || 11:00 || HG00.506 || Understanding the mechanism of water catalyzed reactions of 2-Methylbenzothiazole using metadynamics
|-
| Amjad Sharafeddien || TCC || Thursday, November-17-2022 || 11:00 || HG00.506 || Field control of molecular collisions
|-
| Ahmad Adam || Wuppertal || Thursday, November-10-2022 || 11:00 || zoom || The Internal Motion of a Free Radical: A Variational Approach
|-
| Nicolo' Villa || Polimi Milano || Thursday, November-03-2022 || 11:00 || HG00.506 || Modelling the adsorption of organic friction modifiers on steel surfaces
|-
| Roel van de Ven || TCC || Thursday, October-27-2022 || 11:00 || HG00.506 || Accelerating the conformational search by combining neural networks and vibrational spectroscopy
|-
| Kim Steenbakkers || FELIX+TCC || Thursday, October-20-2022 || 11:00 || HG00.506 || Probing covalent binding of noble gases: Proof of principle study with ArOH+
|-
| Carlos Rocha || Leiden || Thursday, October-06-2022 || 11:00 || HG00.506 and Zoom || Potential energy surfaces of astrochemically relevant molecules: a short story in several acts
|-
| Tom Speelman || TCC || Thursday, September-29-2022 || 11:00 || HG00.506 || Molecular Dynamics of CO2, H2O and H2 in Mg-MOF74
|-
| Marijn Man|| TCC || Thursday, September-1-2022 || 11:00 || HG03.085 and Zoom || Practice for CHAINS -- short talk
|-
| Jop Wolffs || TCC || Tuesday, July-12-2022 || 15:00 || HG03.054 and Zoom || A DFT study of the magneto-elastic and magnetocaloric properties of new candidate materials for room temperature refrigeration
|-
| Gilles A. de Wijs || TCC || Tuesday, July-05-2022 || 11:00 || HG02.053 and Zoom || Developments concerning NMR parameters: testing and application
|-
| Lele Fang || TCC || Tuesday, June-28-2022 || 11:00 || HG02.053 and Zoom || Investigation of anion mobility in YOH with computational first-principles methods
|-
| Daria Galimberti || TCC || Tuesday, June-21-2022 || 11:00 || HG03.085 and Zoom || Vibrational Circular Dichroism from DFT-MD simulations
|-
| Bas van Beek || VU || Tuesday, June-14-2022 || 11:00 || Zoom || CAT: A Compound Attachment Tool for the construction of composite organic-inorganic chemical species
|-
| Dipanshu Kumar || TCC || Tuesday, June-07-2022 || 11:00 || HG03.085 and Zoom || Hybrid QM:QM methods for adsorption of ethanol in H-MFI
|-
| Prof. Gerrit Groenenboom || TCC || Tuesday, May-31-2022 || 11:00 || HG03.085 and Zoom || Computing intensities in Renner-Teller spectra
|-
| Pascal Vermeeren || VU || Tuesday, May-24-2022 || 11:00 || Zoom || Iminium Catalysis and the Story of Asynchronicity
|-
| Tijs Karman || TCC || Tuesday, May-10-2022 || 11:00 || HG03.085 and zoom || Improv
|-
| Bauke Smits || Leiden || Tuesday, April-26-2022 || 11:00 || Zoom || Accurate Description of the Quantum Dynamical Surface Temperature Effects on the Dissociative Chemisorption of H2 from Cu(111)
|-
| Malek Ben Khalifa || KU Leuven || Tuesday, April-05-2022 || 11:00 || Zoom || Inelastic scattering of interstellar Methyl isocyanide (CH3NC) by Helium : Cross-sections and rate coefficients for A− and E−CH3NC-He
|-
| Gijs Schaftenaar || TCC || Tuesday, March-29-2022 || 11:00 || Zoom || tba
|-
| Erwan Privat || TCC || Tuesday, March-22-2022 || 11:00 || Zoom || tba
|-
| Marijn Man || TCC || Tuesday, March-8-2022 || 11:00 || Zoom || tba
|-
| Prof. Herma Cuppen || TCC || Tuesday, February-22-2022 || 11:00 || Zoom || tba
|-
| Alberto Pérez de Alba Ortíz || Utrecht || Tuesday, February-15-2022 || 11:00 || Zoom || Traversing the free-energy pathways of intricate biomolecular processes
|-
| Etienne Walraven || TCC || Tuesday, February-8-2022 || 11:00 || Zoom || Nuclear tunneling events in low-temperature glasses
|-
| Ad van der Avoird || TCC || Tuesday, February-1-2022 || 11:00 || Zoom || The ammonia dimer story
|-
| Bernadette Mohr || UvA || Tuesday, December-14-2021 || 11:00 || Zoom || Rational discovery of cardiolipin-selective small molecules by coarse-grained high-throughput simulations
|-
| Saba Ghasemlou || TCC || Tuesday, November-23-2021 || 11:00 || Zoom || tba
|-
| Maximilian Menger || Groningen || Tuesday, November-16-2021 || 11:00 || Zoom || Non-adiabatic Molecular Dynamics: A data-driven approach
|-
| Prof. Herma Cuppen || TCC || Tuesday, November-02-2021 || 11:00 || Zoom || Energy dissipation and restructuring in interstellar ice
|-
| Jesús Pérez Ríos || Fritz Haber || Tuesday, October-26-2021 || 11:00 || Zoom || Few-body processes in atom-ion hybrid systems
|-
| Dipanshu Kumar || TCC || Tuesday, October-19-2021 || 11:00 || Zoom || Energy transfer in formaldehyde-graphene collision
|-
| Alice Cuzzocrea || Twente || Tuesday, October-05-2021 || 11:00 || Zoom || Modeling photo-excitations with quantum Monte Carlo
|-
| Prof. Gerrit Groenenboom || TCC || Tuesday, September-28-2021 || 11:00 || Zoom || Anharmonic vibrations
|-
| Caroline Stadler || TCC || Tuesday, July-27-2021 || 11:00 || Zoom || The gas-grain modelling of the chemical evolution of molecular clouds as a function of metallicity
|-
| Flavio Siro Brigiano || VU Brussel || Tuesday, July-22-2021 || 11:00 || Zoom || Reactivity at aqueous interfaces by enhanced sampling MD simulations
|-
| MSc Saba Ghasemlou || TCC || Tuesday, July-13-2021 || 11:00 || Zoom || Simulation of the phase transition in DL-methionine
|-
| Erwan Privat || TCC || Tuesday, July-06-2021 || 11:00 || Zoom || Quantum dynamics of the oxygen isotopic exchange: lifetimes of metastable states of the ozone intermediate complex
|-
| Fabian Berger || HU Berlin || Tuesday, June-29-2021 || 11:00 || Zoom || MD Simulations with Chemical Accuracy - Adsorption in Zeolites
|-
| Daria Galimberti || TCC || Tuesday, June-22-2021 || 11:00 || Zoom || Vibrational specrtra from MD simulations: strengths and weaknesses
|-
| Lieke Geessinck || TCC || Tuesday, June-15-2021 || 11:00 || Zoom || Potential energy surfaces of the tagged Renner Teller ion C2H+
|-
| Mattew D. Frye || Durham University || Tuesday, June-08-2021 || 11:00 || Zoom || tba
|-
| Prof. Herma Cuppen || TCC || Tuesday, June-01-2021 || 11:00 || Zoom || tba
|-
| MSc Kim Steenbakkers || FELIX+TCC || Tuesday, May-25-2021 || 11:00 || Zoom || Elucidation of Renner-Teller and spin-orbit splitting patterns for Ne-C2H+ weakly bound complex
|-
|}

== History, 2011-2016 ==
[http://www.theochem.ru.nl/meeting.html Meetings 2011-2016]

Groupmeeting

2024-04-12T15:24:37Z

Gerritg: /* Preliminary schedule, subject to change */

== Preliminary schedule, subject to change ==

11am -- 12noon on Thursdays

* HG00.616, 11 apr, Jasper v/d Kraats (TU/e)
* HG00.304, 18 apr, Tijs
* HG00.065, 25 apr, Marlene Bosquez
* 9 may, Ascension day
* HG00.616, 16 may, Tom Speelman
* HG00.616, 23 may, Jesse Voorhorst (Goudappel, Deventer)
* HG00.065, 30 may, No meeting, PPIMM PhD Day
* HG00.065, 6 jun, Joseph Salaris
* HG01.029, 13 jun, Ad
* HG01.029, 20 jun, Dipanshu Kumar
* HG01.029, 27 jun, Gilles

== Group meeting schedule Theoretical and Computational Chemistry ==

{| class="wikitable"
! Name !! from !! date !! time !! location || title
|-
| Jasper v/d Kraats || TU/e || Thursday, April-11-2024 || 11:00 || HG00.304 || Non-equilibrium correlation dynamics in the unitary Bose gas
|-
| Etienne Walraven || TCC || Tuesday, April-02-2024 || 11:00 || HG00.023 || Ultracold molecules: how not to lose them -- A step towards larger molecular quantum computers
|-
| Herma Cuppen || TCC || Tuesday, March-26-2024 || 11:00 || HG01.029 ||
|-
| Yuly Chamorro Mena || Groningen || Tuesday, March-19-2024 || 11:00 || HG01.029 ||
|-
| Roel van de Ven || TCC || Tuesday, March-05-2024 || 11:00 || HG01.029 || Building blocks for accelerating conformational search using vibrational spectra and machine learning
|-
| Etienne Walraven || TCC || Tuesday, February-20-2024 || 11:00 || HG01.029 || Rotational Repulsion: Rotational state dependence of interactions between polar molecules
|-
| Hashem Jabor || TCC || Tuesday, February-13-2024 || 11:00 || HG00.308 ||
|-
| Sasha Kiuberis || TCC || Tuesday, February-06-2024 || 11:00 || HG00.308 ||
|-
| Joseph Salaris || TCC || Tuesday, December-12-2023 || 11:00 || Mercator 3, 03.057 || ERS Ice Age modeling project
|-
| Zeno van den Heuvel || TCC || Tuesday, December-05-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Kevin Pérez || TCC || Tuesday, November-21-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Nikhila Chandran || TCC || Tuesday, November-14-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Tobias Dijkhuis || TCC || Tuesday, November-07-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Dian Schrauwen || TCC || Tuesday, October-31-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Dipanshu Kumar || TCC || Tuesday, October-24-2023 || 11:00 || Mercator 3, 03.057 || Revealing the unique role of water in the formation of benzothiazoles
|-
| Marijn Man || TCC || Tuesday, October-03-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Tom Speelman || TCC || Tuesday, July-04-2023 || 11:00 || HG00.506 || Double-edged approach to Ab Initio Solid-state NMR Shieldings
|-
| Dian Schrauwen || TCC || Tuesday, June-20-2023 || 11:00 || HG00.506 || On-resonance infrared irradiation of interstellar ice analogues
|-
| Gerrit C. Groenenboom || TCC || Tuesday, June-13-2023 || 11:00 || HG00.506 || Diabatic states for CCH+
|-
| Kevin Perez Alvarez || Groningen || MONDAY, June-12-2023 || 13:30 || HG02.032 || Radiative Association of Diatomic Molecules: in the Interstellar Medium
|-
| Roel van de Ven || TCC || Tuesday, June-06-2023 || 11:00 || HG00.506 || Building blocks for accelerating conformational search using vibrational spectra
|-
| Joseph Salaris || TCC || Tuesday, May-30-2023 || 11:00 || HG00.310 || Kinetic Monte Carlo (KMC) simulation of interstellar ice layers
|-
| Brian Ferrari || Leiden || Tuesday, May-23-2023 || 11:00 || HG00.303 || Floating in Space: How to Treat the Weak Interaction between CO Molecules in Interstellar Ices
|-
| Bernd Ensing || UvA || Wednesday, May-17-2023 || 10:15 || HG00.514 || Chemical data science entering the fifth paradigm of scientific discoveryspectroscopy in thermotropic Liquid Crystals
|-
| Balakrishnan Naduvalath || University of Nevada || Monday, May-15-2023 || 11:00 || HG00.303 || Chemistry in the Extreme Quantum Regime
|-
| Laura Cattaneo || Max-Planck-Institut,Heidelberg || Thursday, May-11-2023 || 16:30 || HG00.310 || THz spectroscopy in thermotropic Liquid Crystals
|-
| Daniel Stuefer || TCC || Tuesday, May-9-2023 || 11:00 || HG00.506 ||
|-
| Etienne Walraven || TCC || Tuesday, April-11-2023 || 11:00 || HG00.506 || How to become the chosen one: Deterministic tweezer loading of ultracold molecules
|-
| Dipanshu Kumar || TCC || Tuesday, March-21-2023 || 11:00 || HG02.028 || Hybrid QM:QM methods for adsorption of ethanol in H-MFI
|-
| Jacqueline Zeitler || TCC || Tuesday, March-14-2023 || 11:00 || HG02.028 || tba
|-
| Kim Steenbakkers || TCC || Tuesday, March-7-2023 || 11:00 || HG02.028 || The rare-gas effect on Renner-Teller molecules
|-
| Tijs Karman || TCC || Tuesday, February-28-2023 || 11:00 || HG02.028 || Thermalization
|-
| Ad van der Avoird || TCC || Tuesday, February-14-2023 || 11:00 || HG02.028 || Rovibrational transition rates in molecular collisions for astrophysical modeling
|-
| Gilles de Wijs || TCC || Tuesday, February-07-2023 || 11:00 || HG02.028 || Progress report on GIPAW NMR shielding with spin-orbit
|-
| Aleksandra Kiuberis || Groningen || Thursday, December-08-2022 || 11:00 || Zoom || Theoretical study of exotic molecules
|-
| Dipanshu Kumar || TCC || Thursday, November-24-2022 || 11:00 || HG00.506 || Understanding the mechanism of water catalyzed reactions of 2-Methylbenzothiazole using metadynamics
|-
| Amjad Sharafeddien || TCC || Thursday, November-17-2022 || 11:00 || HG00.506 || Field control of molecular collisions
|-
| Ahmad Adam || Wuppertal || Thursday, November-10-2022 || 11:00 || zoom || The Internal Motion of a Free Radical: A Variational Approach
|-
| Nicolo' Villa || Polimi Milano || Thursday, November-03-2022 || 11:00 || HG00.506 || Modelling the adsorption of organic friction modifiers on steel surfaces
|-
| Roel van de Ven || TCC || Thursday, October-27-2022 || 11:00 || HG00.506 || Accelerating the conformational search by combining neural networks and vibrational spectroscopy
|-
| Kim Steenbakkers || FELIX+TCC || Thursday, October-20-2022 || 11:00 || HG00.506 || Probing covalent binding of noble gases: Proof of principle study with ArOH+
|-
| Carlos Rocha || Leiden || Thursday, October-06-2022 || 11:00 || HG00.506 and Zoom || Potential energy surfaces of astrochemically relevant molecules: a short story in several acts
|-
| Tom Speelman || TCC || Thursday, September-29-2022 || 11:00 || HG00.506 || Molecular Dynamics of CO2, H2O and H2 in Mg-MOF74
|-
| Marijn Man|| TCC || Thursday, September-1-2022 || 11:00 || HG03.085 and Zoom || Practice for CHAINS -- short talk
|-
| Jop Wolffs || TCC || Tuesday, July-12-2022 || 15:00 || HG03.054 and Zoom || A DFT study of the magneto-elastic and magnetocaloric properties of new candidate materials for room temperature refrigeration
|-
| Gilles A. de Wijs || TCC || Tuesday, July-05-2022 || 11:00 || HG02.053 and Zoom || Developments concerning NMR parameters: testing and application
|-
| Lele Fang || TCC || Tuesday, June-28-2022 || 11:00 || HG02.053 and Zoom || Investigation of anion mobility in YOH with computational first-principles methods
|-
| Daria Galimberti || TCC || Tuesday, June-21-2022 || 11:00 || HG03.085 and Zoom || Vibrational Circular Dichroism from DFT-MD simulations
|-
| Bas van Beek || VU || Tuesday, June-14-2022 || 11:00 || Zoom || CAT: A Compound Attachment Tool for the construction of composite organic-inorganic chemical species
|-
| Dipanshu Kumar || TCC || Tuesday, June-07-2022 || 11:00 || HG03.085 and Zoom || Hybrid QM:QM methods for adsorption of ethanol in H-MFI
|-
| Prof. Gerrit Groenenboom || TCC || Tuesday, May-31-2022 || 11:00 || HG03.085 and Zoom || Computing intensities in Renner-Teller spectra
|-
| Pascal Vermeeren || VU || Tuesday, May-24-2022 || 11:00 || Zoom || Iminium Catalysis and the Story of Asynchronicity
|-
| Tijs Karman || TCC || Tuesday, May-10-2022 || 11:00 || HG03.085 and zoom || Improv
|-
| Bauke Smits || Leiden || Tuesday, April-26-2022 || 11:00 || Zoom || Accurate Description of the Quantum Dynamical Surface Temperature Effects on the Dissociative Chemisorption of H2 from Cu(111)
|-
| Malek Ben Khalifa || KU Leuven || Tuesday, April-05-2022 || 11:00 || Zoom || Inelastic scattering of interstellar Methyl isocyanide (CH3NC) by Helium : Cross-sections and rate coefficients for A− and E−CH3NC-He
|-
| Gijs Schaftenaar || TCC || Tuesday, March-29-2022 || 11:00 || Zoom || tba
|-
| Erwan Privat || TCC || Tuesday, March-22-2022 || 11:00 || Zoom || tba
|-
| Marijn Man || TCC || Tuesday, March-8-2022 || 11:00 || Zoom || tba
|-
| Prof. Herma Cuppen || TCC || Tuesday, February-22-2022 || 11:00 || Zoom || tba
|-
| Alberto Pérez de Alba Ortíz || Utrecht || Tuesday, February-15-2022 || 11:00 || Zoom || Traversing the free-energy pathways of intricate biomolecular processes
|-
| Etienne Walraven || TCC || Tuesday, February-8-2022 || 11:00 || Zoom || Nuclear tunneling events in low-temperature glasses
|-
| Ad van der Avoird || TCC || Tuesday, February-1-2022 || 11:00 || Zoom || The ammonia dimer story
|-
| Bernadette Mohr || UvA || Tuesday, December-14-2021 || 11:00 || Zoom || Rational discovery of cardiolipin-selective small molecules by coarse-grained high-throughput simulations
|-
| Saba Ghasemlou || TCC || Tuesday, November-23-2021 || 11:00 || Zoom || tba
|-
| Maximilian Menger || Groningen || Tuesday, November-16-2021 || 11:00 || Zoom || Non-adiabatic Molecular Dynamics: A data-driven approach
|-
| Prof. Herma Cuppen || TCC || Tuesday, November-02-2021 || 11:00 || Zoom || Energy dissipation and restructuring in interstellar ice
|-
| Jesús Pérez Ríos || Fritz Haber || Tuesday, October-26-2021 || 11:00 || Zoom || Few-body processes in atom-ion hybrid systems
|-
| Dipanshu Kumar || TCC || Tuesday, October-19-2021 || 11:00 || Zoom || Energy transfer in formaldehyde-graphene collision
|-
| Alice Cuzzocrea || Twente || Tuesday, October-05-2021 || 11:00 || Zoom || Modeling photo-excitations with quantum Monte Carlo
|-
| Prof. Gerrit Groenenboom || TCC || Tuesday, September-28-2021 || 11:00 || Zoom || Anharmonic vibrations
|-
| Caroline Stadler || TCC || Tuesday, July-27-2021 || 11:00 || Zoom || The gas-grain modelling of the chemical evolution of molecular clouds as a function of metallicity
|-
| Flavio Siro Brigiano || VU Brussel || Tuesday, July-22-2021 || 11:00 || Zoom || Reactivity at aqueous interfaces by enhanced sampling MD simulations
|-
| MSc Saba Ghasemlou || TCC || Tuesday, July-13-2021 || 11:00 || Zoom || Simulation of the phase transition in DL-methionine
|-
| Erwan Privat || TCC || Tuesday, July-06-2021 || 11:00 || Zoom || Quantum dynamics of the oxygen isotopic exchange: lifetimes of metastable states of the ozone intermediate complex
|-
| Fabian Berger || HU Berlin || Tuesday, June-29-2021 || 11:00 || Zoom || MD Simulations with Chemical Accuracy - Adsorption in Zeolites
|-
| Daria Galimberti || TCC || Tuesday, June-22-2021 || 11:00 || Zoom || Vibrational specrtra from MD simulations: strengths and weaknesses
|-
| Lieke Geessinck || TCC || Tuesday, June-15-2021 || 11:00 || Zoom || Potential energy surfaces of the tagged Renner Teller ion C2H+
|-
| Mattew D. Frye || Durham University || Tuesday, June-08-2021 || 11:00 || Zoom || tba
|-
| Prof. Herma Cuppen || TCC || Tuesday, June-01-2021 || 11:00 || Zoom || tba
|-
| MSc Kim Steenbakkers || FELIX+TCC || Tuesday, May-25-2021 || 11:00 || Zoom || Elucidation of Renner-Teller and spin-orbit splitting patterns for Ne-C2H+ weakly bound complex
|-
|}

== History, 2011-2016 ==
[http://www.theochem.ru.nl/meeting.html Meetings 2011-2016]

Groupmeeting

2024-04-12T15:23:18Z

Gerritg: /* Group meeting schedule Theoretical and Computational Chemistry */

== Preliminary schedule, subject to change ==

11am -- 12noon on Tuesday

* HG00.023, 2 apr, Etienne Walraven

Q4 starts;
11am -- 12noon on Thursday

* HG00.616, 11 apr, Jasper v/d Kraats (TU/e)
* HG00.304, 18 apr, Tijs
* HG00.065, 25 apr, Marlene Bosquez
* 9 may, Ascension day
* HG00.616, 16 may, Tom Speelman
* HG00.616, 23 may, Jesse Voorhorst (Goudappel, Deventer)
* HG00.065, 30 may, No meeting, PPIMM PhD Day
* HG00.065, 6 jun, Joseph Salaris
* HG01.029, 13 jun, Ad
* HG01.029, 20 jun, Dipanshu Kumar
* HG01.029, 27 jun, Gilles

== Group meeting schedule Theoretical and Computational Chemistry ==

{| class="wikitable"
! Name !! from !! date !! time !! location || title
|-
| Jasper v/d Kraats || TU/e || Thursday, April-11-2024 || 11:00 || HG00.304 || Non-equilibrium correlation dynamics in the unitary Bose gas
|-
| Etienne Walraven || TCC || Tuesday, April-02-2024 || 11:00 || HG00.023 || Ultracold molecules: how not to lose them -- A step towards larger molecular quantum computers
|-
| Herma Cuppen || TCC || Tuesday, March-26-2024 || 11:00 || HG01.029 ||
|-
| Yuly Chamorro Mena || Groningen || Tuesday, March-19-2024 || 11:00 || HG01.029 ||
|-
| Roel van de Ven || TCC || Tuesday, March-05-2024 || 11:00 || HG01.029 || Building blocks for accelerating conformational search using vibrational spectra and machine learning
|-
| Etienne Walraven || TCC || Tuesday, February-20-2024 || 11:00 || HG01.029 || Rotational Repulsion: Rotational state dependence of interactions between polar molecules
|-
| Hashem Jabor || TCC || Tuesday, February-13-2024 || 11:00 || HG00.308 ||
|-
| Sasha Kiuberis || TCC || Tuesday, February-06-2024 || 11:00 || HG00.308 ||
|-
| Joseph Salaris || TCC || Tuesday, December-12-2023 || 11:00 || Mercator 3, 03.057 || ERS Ice Age modeling project
|-
| Zeno van den Heuvel || TCC || Tuesday, December-05-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Kevin Pérez || TCC || Tuesday, November-21-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Nikhila Chandran || TCC || Tuesday, November-14-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Tobias Dijkhuis || TCC || Tuesday, November-07-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Dian Schrauwen || TCC || Tuesday, October-31-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Dipanshu Kumar || TCC || Tuesday, October-24-2023 || 11:00 || Mercator 3, 03.057 || Revealing the unique role of water in the formation of benzothiazoles
|-
| Marijn Man || TCC || Tuesday, October-03-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Tom Speelman || TCC || Tuesday, July-04-2023 || 11:00 || HG00.506 || Double-edged approach to Ab Initio Solid-state NMR Shieldings
|-
| Dian Schrauwen || TCC || Tuesday, June-20-2023 || 11:00 || HG00.506 || On-resonance infrared irradiation of interstellar ice analogues
|-
| Gerrit C. Groenenboom || TCC || Tuesday, June-13-2023 || 11:00 || HG00.506 || Diabatic states for CCH+
|-
| Kevin Perez Alvarez || Groningen || MONDAY, June-12-2023 || 13:30 || HG02.032 || Radiative Association of Diatomic Molecules: in the Interstellar Medium
|-
| Roel van de Ven || TCC || Tuesday, June-06-2023 || 11:00 || HG00.506 || Building blocks for accelerating conformational search using vibrational spectra
|-
| Joseph Salaris || TCC || Tuesday, May-30-2023 || 11:00 || HG00.310 || Kinetic Monte Carlo (KMC) simulation of interstellar ice layers
|-
| Brian Ferrari || Leiden || Tuesday, May-23-2023 || 11:00 || HG00.303 || Floating in Space: How to Treat the Weak Interaction between CO Molecules in Interstellar Ices
|-
| Bernd Ensing || UvA || Wednesday, May-17-2023 || 10:15 || HG00.514 || Chemical data science entering the fifth paradigm of scientific discoveryspectroscopy in thermotropic Liquid Crystals
|-
| Balakrishnan Naduvalath || University of Nevada || Monday, May-15-2023 || 11:00 || HG00.303 || Chemistry in the Extreme Quantum Regime
|-
| Laura Cattaneo || Max-Planck-Institut,Heidelberg || Thursday, May-11-2023 || 16:30 || HG00.310 || THz spectroscopy in thermotropic Liquid Crystals
|-
| Daniel Stuefer || TCC || Tuesday, May-9-2023 || 11:00 || HG00.506 ||
|-
| Etienne Walraven || TCC || Tuesday, April-11-2023 || 11:00 || HG00.506 || How to become the chosen one: Deterministic tweezer loading of ultracold molecules
|-
| Dipanshu Kumar || TCC || Tuesday, March-21-2023 || 11:00 || HG02.028 || Hybrid QM:QM methods for adsorption of ethanol in H-MFI
|-
| Jacqueline Zeitler || TCC || Tuesday, March-14-2023 || 11:00 || HG02.028 || tba
|-
| Kim Steenbakkers || TCC || Tuesday, March-7-2023 || 11:00 || HG02.028 || The rare-gas effect on Renner-Teller molecules
|-
| Tijs Karman || TCC || Tuesday, February-28-2023 || 11:00 || HG02.028 || Thermalization
|-
| Ad van der Avoird || TCC || Tuesday, February-14-2023 || 11:00 || HG02.028 || Rovibrational transition rates in molecular collisions for astrophysical modeling
|-
| Gilles de Wijs || TCC || Tuesday, February-07-2023 || 11:00 || HG02.028 || Progress report on GIPAW NMR shielding with spin-orbit
|-
| Aleksandra Kiuberis || Groningen || Thursday, December-08-2022 || 11:00 || Zoom || Theoretical study of exotic molecules
|-
| Dipanshu Kumar || TCC || Thursday, November-24-2022 || 11:00 || HG00.506 || Understanding the mechanism of water catalyzed reactions of 2-Methylbenzothiazole using metadynamics
|-
| Amjad Sharafeddien || TCC || Thursday, November-17-2022 || 11:00 || HG00.506 || Field control of molecular collisions
|-
| Ahmad Adam || Wuppertal || Thursday, November-10-2022 || 11:00 || zoom || The Internal Motion of a Free Radical: A Variational Approach
|-
| Nicolo' Villa || Polimi Milano || Thursday, November-03-2022 || 11:00 || HG00.506 || Modelling the adsorption of organic friction modifiers on steel surfaces
|-
| Roel van de Ven || TCC || Thursday, October-27-2022 || 11:00 || HG00.506 || Accelerating the conformational search by combining neural networks and vibrational spectroscopy
|-
| Kim Steenbakkers || FELIX+TCC || Thursday, October-20-2022 || 11:00 || HG00.506 || Probing covalent binding of noble gases: Proof of principle study with ArOH+
|-
| Carlos Rocha || Leiden || Thursday, October-06-2022 || 11:00 || HG00.506 and Zoom || Potential energy surfaces of astrochemically relevant molecules: a short story in several acts
|-
| Tom Speelman || TCC || Thursday, September-29-2022 || 11:00 || HG00.506 || Molecular Dynamics of CO2, H2O and H2 in Mg-MOF74
|-
| Marijn Man|| TCC || Thursday, September-1-2022 || 11:00 || HG03.085 and Zoom || Practice for CHAINS -- short talk
|-
| Jop Wolffs || TCC || Tuesday, July-12-2022 || 15:00 || HG03.054 and Zoom || A DFT study of the magneto-elastic and magnetocaloric properties of new candidate materials for room temperature refrigeration
|-
| Gilles A. de Wijs || TCC || Tuesday, July-05-2022 || 11:00 || HG02.053 and Zoom || Developments concerning NMR parameters: testing and application
|-
| Lele Fang || TCC || Tuesday, June-28-2022 || 11:00 || HG02.053 and Zoom || Investigation of anion mobility in YOH with computational first-principles methods
|-
| Daria Galimberti || TCC || Tuesday, June-21-2022 || 11:00 || HG03.085 and Zoom || Vibrational Circular Dichroism from DFT-MD simulations
|-
| Bas van Beek || VU || Tuesday, June-14-2022 || 11:00 || Zoom || CAT: A Compound Attachment Tool for the construction of composite organic-inorganic chemical species
|-
| Dipanshu Kumar || TCC || Tuesday, June-07-2022 || 11:00 || HG03.085 and Zoom || Hybrid QM:QM methods for adsorption of ethanol in H-MFI
|-
| Prof. Gerrit Groenenboom || TCC || Tuesday, May-31-2022 || 11:00 || HG03.085 and Zoom || Computing intensities in Renner-Teller spectra
|-
| Pascal Vermeeren || VU || Tuesday, May-24-2022 || 11:00 || Zoom || Iminium Catalysis and the Story of Asynchronicity
|-
| Tijs Karman || TCC || Tuesday, May-10-2022 || 11:00 || HG03.085 and zoom || Improv
|-
| Bauke Smits || Leiden || Tuesday, April-26-2022 || 11:00 || Zoom || Accurate Description of the Quantum Dynamical Surface Temperature Effects on the Dissociative Chemisorption of H2 from Cu(111)
|-
| Malek Ben Khalifa || KU Leuven || Tuesday, April-05-2022 || 11:00 || Zoom || Inelastic scattering of interstellar Methyl isocyanide (CH3NC) by Helium : Cross-sections and rate coefficients for A− and E−CH3NC-He
|-
| Gijs Schaftenaar || TCC || Tuesday, March-29-2022 || 11:00 || Zoom || tba
|-
| Erwan Privat || TCC || Tuesday, March-22-2022 || 11:00 || Zoom || tba
|-
| Marijn Man || TCC || Tuesday, March-8-2022 || 11:00 || Zoom || tba
|-
| Prof. Herma Cuppen || TCC || Tuesday, February-22-2022 || 11:00 || Zoom || tba
|-
| Alberto Pérez de Alba Ortíz || Utrecht || Tuesday, February-15-2022 || 11:00 || Zoom || Traversing the free-energy pathways of intricate biomolecular processes
|-
| Etienne Walraven || TCC || Tuesday, February-8-2022 || 11:00 || Zoom || Nuclear tunneling events in low-temperature glasses
|-
| Ad van der Avoird || TCC || Tuesday, February-1-2022 || 11:00 || Zoom || The ammonia dimer story
|-
| Bernadette Mohr || UvA || Tuesday, December-14-2021 || 11:00 || Zoom || Rational discovery of cardiolipin-selective small molecules by coarse-grained high-throughput simulations
|-
| Saba Ghasemlou || TCC || Tuesday, November-23-2021 || 11:00 || Zoom || tba
|-
| Maximilian Menger || Groningen || Tuesday, November-16-2021 || 11:00 || Zoom || Non-adiabatic Molecular Dynamics: A data-driven approach
|-
| Prof. Herma Cuppen || TCC || Tuesday, November-02-2021 || 11:00 || Zoom || Energy dissipation and restructuring in interstellar ice
|-
| Jesús Pérez Ríos || Fritz Haber || Tuesday, October-26-2021 || 11:00 || Zoom || Few-body processes in atom-ion hybrid systems
|-
| Dipanshu Kumar || TCC || Tuesday, October-19-2021 || 11:00 || Zoom || Energy transfer in formaldehyde-graphene collision
|-
| Alice Cuzzocrea || Twente || Tuesday, October-05-2021 || 11:00 || Zoom || Modeling photo-excitations with quantum Monte Carlo
|-
| Prof. Gerrit Groenenboom || TCC || Tuesday, September-28-2021 || 11:00 || Zoom || Anharmonic vibrations
|-
| Caroline Stadler || TCC || Tuesday, July-27-2021 || 11:00 || Zoom || The gas-grain modelling of the chemical evolution of molecular clouds as a function of metallicity
|-
| Flavio Siro Brigiano || VU Brussel || Tuesday, July-22-2021 || 11:00 || Zoom || Reactivity at aqueous interfaces by enhanced sampling MD simulations
|-
| MSc Saba Ghasemlou || TCC || Tuesday, July-13-2021 || 11:00 || Zoom || Simulation of the phase transition in DL-methionine
|-
| Erwan Privat || TCC || Tuesday, July-06-2021 || 11:00 || Zoom || Quantum dynamics of the oxygen isotopic exchange: lifetimes of metastable states of the ozone intermediate complex
|-
| Fabian Berger || HU Berlin || Tuesday, June-29-2021 || 11:00 || Zoom || MD Simulations with Chemical Accuracy - Adsorption in Zeolites
|-
| Daria Galimberti || TCC || Tuesday, June-22-2021 || 11:00 || Zoom || Vibrational specrtra from MD simulations: strengths and weaknesses
|-
| Lieke Geessinck || TCC || Tuesday, June-15-2021 || 11:00 || Zoom || Potential energy surfaces of the tagged Renner Teller ion C2H+
|-
| Mattew D. Frye || Durham University || Tuesday, June-08-2021 || 11:00 || Zoom || tba
|-
| Prof. Herma Cuppen || TCC || Tuesday, June-01-2021 || 11:00 || Zoom || tba
|-
| MSc Kim Steenbakkers || FELIX+TCC || Tuesday, May-25-2021 || 11:00 || Zoom || Elucidation of Renner-Teller and spin-orbit splitting patterns for Ne-C2H+ weakly bound complex
|-
|}

== History, 2011-2016 ==
[http://www.theochem.ru.nl/meeting.html Meetings 2011-2016]

Groupmeeting

2024-03-18T12:48:04Z

Gerritg: /* Preliminary schedule, subject to change */

== Preliminary schedule, subject to change ==

11am -- 12noon on Tuesday

* HG01.029, 19 mar, Yuly Chamorro Mena (Groningen)

* HG01.029, 26 mar, Herma Cuppen
* HG00.023, 2 apr, Etienne Walraven

Q4 starts;
11am -- 12noon on Thursday

* HG00.616, 11 apr, Jasper v/d Kraats (TU/e)
* HG00.304, 18 apr, Tijs
* HG00.065, 25 apr, Marlene Bosquez
* 9 may, Ascension day
* HG00.616, 16 may, Tom Speelman
* HG00.616, 23 may, Jesse Voorhorst (Goudappel, Deventer)
* HG00.065, 30 may, No meeting, PPIMM PhD Day
* HG00.065, 6 jun, Joseph Salaris
* HG01.029, 13 jun, Ad
* HG01.029, 20 jun, Dipanshu Kumar
* HG01.029, 27 jun, Gilles

== Group meeting schedule Theoretical and Computational Chemistry ==

{| class="wikitable"
! Name !! from !! date !! time !! location || title
|-
| Roel van de Ven || TCC || Tuesday, March-05-2024 || 11:00 || HG01.029 || Building blocks for accelerating conformational search using vibrational spectra and machine learning
|-
| Etienne Walraven || TCC || Tuesday, February-20-2024 || 11:00 || HG01.029 || Rotational Repulsion: Rotational state dependence of interactions between polar molecules
|-
| Hashem Jabor || TCC || Tuesday, February-13-2024 || 11:00 || HG00.308 ||
|-
| Sasha Kiuberis || TCC || Tuesday, February-06-2024 || 11:00 || HG00.308 ||
|-
| Joseph Salaris || TCC || Tuesday, December-12-2023 || 11:00 || Mercator 3, 03.057 || ERS Ice Age modeling project
|-
| Zeno van den Heuvel || TCC || Tuesday, December-05-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Kevin Pérez || TCC || Tuesday, November-21-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Nikhila Chandran || TCC || Tuesday, November-14-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Tobias Dijkhuis || TCC || Tuesday, November-07-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Dian Schrauwen || TCC || Tuesday, October-31-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Dipanshu Kumar || TCC || Tuesday, October-24-2023 || 11:00 || Mercator 3, 03.057 || Revealing the unique role of water in the formation of benzothiazoles
|-
| Marijn Man || TCC || Tuesday, October-03-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Tom Speelman || TCC || Tuesday, July-04-2023 || 11:00 || HG00.506 || Double-edged approach to Ab Initio Solid-state NMR Shieldings
|-
| Dian Schrauwen || TCC || Tuesday, June-20-2023 || 11:00 || HG00.506 || On-resonance infrared irradiation of interstellar ice analogues
|-
| Gerrit C. Groenenboom || TCC || Tuesday, June-13-2023 || 11:00 || HG00.506 || Diabatic states for CCH+
|-
| Kevin Perez Alvarez || Groningen || MONDAY, June-12-2023 || 13:30 || HG02.032 || Radiative Association of Diatomic Molecules: in the Interstellar Medium
|-
| Roel van de Ven || TCC || Tuesday, June-06-2023 || 11:00 || HG00.506 || Building blocks for accelerating conformational search using vibrational spectra
|-
| Joseph Salaris || TCC || Tuesday, May-30-2023 || 11:00 || HG00.310 || Kinetic Monte Carlo (KMC) simulation of interstellar ice layers
|-
| Brian Ferrari || Leiden || Tuesday, May-23-2023 || 11:00 || HG00.303 || Floating in Space: How to Treat the Weak Interaction between CO Molecules in Interstellar Ices
|-
| Bernd Ensing || UvA || Wednesday, May-17-2023 || 10:15 || HG00.514 || Chemical data science entering the fifth paradigm of scientific discoveryspectroscopy in thermotropic Liquid Crystals
|-
| Balakrishnan Naduvalath || University of Nevada || Monday, May-15-2023 || 11:00 || HG00.303 || Chemistry in the Extreme Quantum Regime
|-
| Laura Cattaneo || Max-Planck-Institut,Heidelberg || Thursday, May-11-2023 || 16:30 || HG00.310 || THz spectroscopy in thermotropic Liquid Crystals
|-
| Daniel Stuefer || TCC || Tuesday, May-9-2023 || 11:00 || HG00.506 ||
|-
| Etienne Walraven || TCC || Tuesday, April-11-2023 || 11:00 || HG00.506 || How to become the chosen one: Deterministic tweezer loading of ultracold molecules
|-
| Dipanshu Kumar || TCC || Tuesday, March-21-2023 || 11:00 || HG02.028 || Hybrid QM:QM methods for adsorption of ethanol in H-MFI
|-
| Jacqueline Zeitler || TCC || Tuesday, March-14-2023 || 11:00 || HG02.028 || tba
|-
| Kim Steenbakkers || TCC || Tuesday, March-7-2023 || 11:00 || HG02.028 || The rare-gas effect on Renner-Teller molecules
|-
| Tijs Karman || TCC || Tuesday, February-28-2023 || 11:00 || HG02.028 || Thermalization
|-
| Ad van der Avoird || TCC || Tuesday, February-14-2023 || 11:00 || HG02.028 || Rovibrational transition rates in molecular collisions for astrophysical modeling
|-
| Gilles de Wijs || TCC || Tuesday, February-07-2023 || 11:00 || HG02.028 || Progress report on GIPAW NMR shielding with spin-orbit
|-
| Aleksandra Kiuberis || Groningen || Thursday, December-08-2022 || 11:00 || Zoom || Theoretical study of exotic molecules
|-
| Dipanshu Kumar || TCC || Thursday, November-24-2022 || 11:00 || HG00.506 || Understanding the mechanism of water catalyzed reactions of 2-Methylbenzothiazole using metadynamics
|-
| Amjad Sharafeddien || TCC || Thursday, November-17-2022 || 11:00 || HG00.506 || Field control of molecular collisions
|-
| Ahmad Adam || Wuppertal || Thursday, November-10-2022 || 11:00 || zoom || The Internal Motion of a Free Radical: A Variational Approach
|-
| Nicolo' Villa || Polimi Milano || Thursday, November-03-2022 || 11:00 || HG00.506 || Modelling the adsorption of organic friction modifiers on steel surfaces
|-
| Roel van de Ven || TCC || Thursday, October-27-2022 || 11:00 || HG00.506 || Accelerating the conformational search by combining neural networks and vibrational spectroscopy
|-
| Kim Steenbakkers || FELIX+TCC || Thursday, October-20-2022 || 11:00 || HG00.506 || Probing covalent binding of noble gases: Proof of principle study with ArOH+
|-
| Carlos Rocha || Leiden || Thursday, October-06-2022 || 11:00 || HG00.506 and Zoom || Potential energy surfaces of astrochemically relevant molecules: a short story in several acts
|-
| Tom Speelman || TCC || Thursday, September-29-2022 || 11:00 || HG00.506 || Molecular Dynamics of CO2, H2O and H2 in Mg-MOF74
|-
| Marijn Man|| TCC || Thursday, September-1-2022 || 11:00 || HG03.085 and Zoom || Practice for CHAINS -- short talk
|-
| Jop Wolffs || TCC || Tuesday, July-12-2022 || 15:00 || HG03.054 and Zoom || A DFT study of the magneto-elastic and magnetocaloric properties of new candidate materials for room temperature refrigeration
|-
| Gilles A. de Wijs || TCC || Tuesday, July-05-2022 || 11:00 || HG02.053 and Zoom || Developments concerning NMR parameters: testing and application
|-
| Lele Fang || TCC || Tuesday, June-28-2022 || 11:00 || HG02.053 and Zoom || Investigation of anion mobility in YOH with computational first-principles methods
|-
| Daria Galimberti || TCC || Tuesday, June-21-2022 || 11:00 || HG03.085 and Zoom || Vibrational Circular Dichroism from DFT-MD simulations
|-
| Bas van Beek || VU || Tuesday, June-14-2022 || 11:00 || Zoom || CAT: A Compound Attachment Tool for the construction of composite organic-inorganic chemical species
|-
| Dipanshu Kumar || TCC || Tuesday, June-07-2022 || 11:00 || HG03.085 and Zoom || Hybrid QM:QM methods for adsorption of ethanol in H-MFI
|-
| Prof. Gerrit Groenenboom || TCC || Tuesday, May-31-2022 || 11:00 || HG03.085 and Zoom || Computing intensities in Renner-Teller spectra
|-
| Pascal Vermeeren || VU || Tuesday, May-24-2022 || 11:00 || Zoom || Iminium Catalysis and the Story of Asynchronicity
|-
| Tijs Karman || TCC || Tuesday, May-10-2022 || 11:00 || HG03.085 and zoom || Improv
|-
| Bauke Smits || Leiden || Tuesday, April-26-2022 || 11:00 || Zoom || Accurate Description of the Quantum Dynamical Surface Temperature Effects on the Dissociative Chemisorption of H2 from Cu(111)
|-
| Malek Ben Khalifa || KU Leuven || Tuesday, April-05-2022 || 11:00 || Zoom || Inelastic scattering of interstellar Methyl isocyanide (CH3NC) by Helium : Cross-sections and rate coefficients for A− and E−CH3NC-He
|-
| Gijs Schaftenaar || TCC || Tuesday, March-29-2022 || 11:00 || Zoom || tba
|-
| Erwan Privat || TCC || Tuesday, March-22-2022 || 11:00 || Zoom || tba
|-
| Marijn Man || TCC || Tuesday, March-8-2022 || 11:00 || Zoom || tba
|-
| Prof. Herma Cuppen || TCC || Tuesday, February-22-2022 || 11:00 || Zoom || tba
|-
| Alberto Pérez de Alba Ortíz || Utrecht || Tuesday, February-15-2022 || 11:00 || Zoom || Traversing the free-energy pathways of intricate biomolecular processes
|-
| Etienne Walraven || TCC || Tuesday, February-8-2022 || 11:00 || Zoom || Nuclear tunneling events in low-temperature glasses
|-
| Ad van der Avoird || TCC || Tuesday, February-1-2022 || 11:00 || Zoom || The ammonia dimer story
|-
| Bernadette Mohr || UvA || Tuesday, December-14-2021 || 11:00 || Zoom || Rational discovery of cardiolipin-selective small molecules by coarse-grained high-throughput simulations
|-
| Saba Ghasemlou || TCC || Tuesday, November-23-2021 || 11:00 || Zoom || tba
|-
| Maximilian Menger || Groningen || Tuesday, November-16-2021 || 11:00 || Zoom || Non-adiabatic Molecular Dynamics: A data-driven approach
|-
| Prof. Herma Cuppen || TCC || Tuesday, November-02-2021 || 11:00 || Zoom || Energy dissipation and restructuring in interstellar ice
|-
| Jesús Pérez Ríos || Fritz Haber || Tuesday, October-26-2021 || 11:00 || Zoom || Few-body processes in atom-ion hybrid systems
|-
| Dipanshu Kumar || TCC || Tuesday, October-19-2021 || 11:00 || Zoom || Energy transfer in formaldehyde-graphene collision
|-
| Alice Cuzzocrea || Twente || Tuesday, October-05-2021 || 11:00 || Zoom || Modeling photo-excitations with quantum Monte Carlo
|-
| Prof. Gerrit Groenenboom || TCC || Tuesday, September-28-2021 || 11:00 || Zoom || Anharmonic vibrations
|-
| Caroline Stadler || TCC || Tuesday, July-27-2021 || 11:00 || Zoom || The gas-grain modelling of the chemical evolution of molecular clouds as a function of metallicity
|-
| Flavio Siro Brigiano || VU Brussel || Tuesday, July-22-2021 || 11:00 || Zoom || Reactivity at aqueous interfaces by enhanced sampling MD simulations
|-
| MSc Saba Ghasemlou || TCC || Tuesday, July-13-2021 || 11:00 || Zoom || Simulation of the phase transition in DL-methionine
|-
| Erwan Privat || TCC || Tuesday, July-06-2021 || 11:00 || Zoom || Quantum dynamics of the oxygen isotopic exchange: lifetimes of metastable states of the ozone intermediate complex
|-
| Fabian Berger || HU Berlin || Tuesday, June-29-2021 || 11:00 || Zoom || MD Simulations with Chemical Accuracy - Adsorption in Zeolites
|-
| Daria Galimberti || TCC || Tuesday, June-22-2021 || 11:00 || Zoom || Vibrational specrtra from MD simulations: strengths and weaknesses
|-
| Lieke Geessinck || TCC || Tuesday, June-15-2021 || 11:00 || Zoom || Potential energy surfaces of the tagged Renner Teller ion C2H+
|-
| Mattew D. Frye || Durham University || Tuesday, June-08-2021 || 11:00 || Zoom || tba
|-
| Prof. Herma Cuppen || TCC || Tuesday, June-01-2021 || 11:00 || Zoom || tba
|-
| MSc Kim Steenbakkers || FELIX+TCC || Tuesday, May-25-2021 || 11:00 || Zoom || Elucidation of Renner-Teller and spin-orbit splitting patterns for Ne-C2H+ weakly bound complex
|-
|}

== History, 2011-2016 ==
[http://www.theochem.ru.nl/meeting.html Meetings 2011-2016]

Groupmeeting

2024-03-18T12:47:28Z

Gerritg: /* Preliminary schedule, subject to change */

== Preliminary schedule, subject to change ==

11am -- 12noon on Tuesday

* HG00.308, 6 feb, Sasha Kiuberis
* HG00.308, 13 feb, Hashem Jabor
* HG01.029, 20 feb, Etienne Walraven
* HG01.029, 27 feb, External speaker
* HG01.029, 5 mar, Roel van de Ven

* HG01.029, 19 mar, Yuly Chamorro Mena (Groningen)

* HG01.029, 26 mar, Herma Cuppen
* HG00.023, 2 apr, Etienne Walraven

Q4 starts;
11am -- 12noon on Thursday

* HG00.616, 11 apr, Jasper v/d Kraats (TU/e)
* HG00.304, 18 apr, Tijs
* HG00.065, 25 apr, Marlene Bosquez
* 9 may, Ascension day
* HG00.616, 16 may, Tom Speelman
* HG00.616, 23 may, Jesse Voorhorst (Goudappel, Deventer)
* HG00.065, 30 may, No meeting, PPIMM PhD Day
* HG00.065, 6 jun, Joseph Salaris
* HG01.029, 13 jun, Ad
* HG01.029, 20 jun, Dipanshu Kumar
* HG01.029, 27 jun, Gilles

== Group meeting schedule Theoretical and Computational Chemistry ==

{| class="wikitable"
! Name !! from !! date !! time !! location || title
|-
| Roel van de Ven || TCC || Tuesday, March-05-2024 || 11:00 || HG01.029 || Building blocks for accelerating conformational search using vibrational spectra and machine learning
|-
| Etienne Walraven || TCC || Tuesday, February-20-2024 || 11:00 || HG01.029 || Rotational Repulsion: Rotational state dependence of interactions between polar molecules
|-
| Hashem Jabor || TCC || Tuesday, February-13-2024 || 11:00 || HG00.308 ||
|-
| Sasha Kiuberis || TCC || Tuesday, February-06-2024 || 11:00 || HG00.308 ||
|-
| Joseph Salaris || TCC || Tuesday, December-12-2023 || 11:00 || Mercator 3, 03.057 || ERS Ice Age modeling project
|-
| Zeno van den Heuvel || TCC || Tuesday, December-05-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Kevin Pérez || TCC || Tuesday, November-21-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Nikhila Chandran || TCC || Tuesday, November-14-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Tobias Dijkhuis || TCC || Tuesday, November-07-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Dian Schrauwen || TCC || Tuesday, October-31-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Dipanshu Kumar || TCC || Tuesday, October-24-2023 || 11:00 || Mercator 3, 03.057 || Revealing the unique role of water in the formation of benzothiazoles
|-
| Marijn Man || TCC || Tuesday, October-03-2023 || 11:00 || Mercator 3, 03.057 ||
|-
| Tom Speelman || TCC || Tuesday, July-04-2023 || 11:00 || HG00.506 || Double-edged approach to Ab Initio Solid-state NMR Shieldings
|-
| Dian Schrauwen || TCC || Tuesday, June-20-2023 || 11:00 || HG00.506 || On-resonance infrared irradiation of interstellar ice analogues
|-
| Gerrit C. Groenenboom || TCC || Tuesday, June-13-2023 || 11:00 || HG00.506 || Diabatic states for CCH+
|-
| Kevin Perez Alvarez || Groningen || MONDAY, June-12-2023 || 13:30 || HG02.032 || Radiative Association of Diatomic Molecules: in the Interstellar Medium
|-
| Roel van de Ven || TCC || Tuesday, June-06-2023 || 11:00 || HG00.506 || Building blocks for accelerating conformational search using vibrational spectra
|-
| Joseph Salaris || TCC || Tuesday, May-30-2023 || 11:00 || HG00.310 || Kinetic Monte Carlo (KMC) simulation of interstellar ice layers
|-
| Brian Ferrari || Leiden || Tuesday, May-23-2023 || 11:00 || HG00.303 || Floating in Space: How to Treat the Weak Interaction between CO Molecules in Interstellar Ices
|-
| Bernd Ensing || UvA || Wednesday, May-17-2023 || 10:15 || HG00.514 || Chemical data science entering the fifth paradigm of scientific discoveryspectroscopy in thermotropic Liquid Crystals
|-
| Balakrishnan Naduvalath || University of Nevada || Monday, May-15-2023 || 11:00 || HG00.303 || Chemistry in the Extreme Quantum Regime
|-
| Laura Cattaneo || Max-Planck-Institut,Heidelberg || Thursday, May-11-2023 || 16:30 || HG00.310 || THz spectroscopy in thermotropic Liquid Crystals
|-
| Daniel Stuefer || TCC || Tuesday, May-9-2023 || 11:00 || HG00.506 ||
|-
| Etienne Walraven || TCC || Tuesday, April-11-2023 || 11:00 || HG00.506 || How to become the chosen one: Deterministic tweezer loading of ultracold molecules
|-
| Dipanshu Kumar || TCC || Tuesday, March-21-2023 || 11:00 || HG02.028 || Hybrid QM:QM methods for adsorption of ethanol in H-MFI
|-
| Jacqueline Zeitler || TCC || Tuesday, March-14-2023 || 11:00 || HG02.028 || tba
|-
| Kim Steenbakkers || TCC || Tuesday, March-7-2023 || 11:00 || HG02.028 || The rare-gas effect on Renner-Teller molecules
|-
| Tijs Karman || TCC || Tuesday, February-28-2023 || 11:00 || HG02.028 || Thermalization
|-
| Ad van der Avoird || TCC || Tuesday, February-14-2023 || 11:00 || HG02.028 || Rovibrational transition rates in molecular collisions for astrophysical modeling
|-
| Gilles de Wijs || TCC || Tuesday, February-07-2023 || 11:00 || HG02.028 || Progress report on GIPAW NMR shielding with spin-orbit
|-
| Aleksandra Kiuberis || Groningen || Thursday, December-08-2022 || 11:00 || Zoom || Theoretical study of exotic molecules
|-
| Dipanshu Kumar || TCC || Thursday, November-24-2022 || 11:00 || HG00.506 || Understanding the mechanism of water catalyzed reactions of 2-Methylbenzothiazole using metadynamics
|-
| Amjad Sharafeddien || TCC || Thursday, November-17-2022 || 11:00 || HG00.506 || Field control of molecular collisions
|-
| Ahmad Adam || Wuppertal || Thursday, November-10-2022 || 11:00 || zoom || The Internal Motion of a Free Radical: A Variational Approach
|-
| Nicolo' Villa || Polimi Milano || Thursday, November-03-2022 || 11:00 || HG00.506 || Modelling the adsorption of organic friction modifiers on steel surfaces
|-
| Roel van de Ven || TCC || Thursday, October-27-2022 || 11:00 || HG00.506 || Accelerating the conformational search by combining neural networks and vibrational spectroscopy
|-
| Kim Steenbakkers || FELIX+TCC || Thursday, October-20-2022 || 11:00 || HG00.506 || Probing covalent binding of noble gases: Proof of principle study with ArOH+
|-
| Carlos Rocha || Leiden || Thursday, October-06-2022 || 11:00 || HG00.506 and Zoom || Potential energy surfaces of astrochemically relevant molecules: a short story in several acts
|-
| Tom Speelman || TCC || Thursday, September-29-2022 || 11:00 || HG00.506 || Molecular Dynamics of CO2, H2O and H2 in Mg-MOF74
|-
| Marijn Man|| TCC || Thursday, September-1-2022 || 11:00 || HG03.085 and Zoom || Practice for CHAINS -- short talk
|-
| Jop Wolffs || TCC || Tuesday, July-12-2022 || 15:00 || HG03.054 and Zoom || A DFT study of the magneto-elastic and magnetocaloric properties of new candidate materials for room temperature refrigeration
|-
| Gilles A. de Wijs || TCC || Tuesday, July-05-2022 || 11:00 || HG02.053 and Zoom || Developments concerning NMR parameters: testing and application
|-
| Lele Fang || TCC || Tuesday, June-28-2022 || 11:00 || HG02.053 and Zoom || Investigation of anion mobility in YOH with computational first-principles methods
|-
| Daria Galimberti || TCC || Tuesday, June-21-2022 || 11:00 || HG03.085 and Zoom || Vibrational Circular Dichroism from DFT-MD simulations
|-
| Bas van Beek || VU || Tuesday, June-14-2022 || 11:00 || Zoom || CAT: A Compound Attachment Tool for the construction of composite organic-inorganic chemical species
|-
| Dipanshu Kumar || TCC || Tuesday, June-07-2022 || 11:00 || HG03.085 and Zoom || Hybrid QM:QM methods for adsorption of ethanol in H-MFI
|-
| Prof. Gerrit Groenenboom || TCC || Tuesday, May-31-2022 || 11:00 || HG03.085 and Zoom || Computing intensities in Renner-Teller spectra
|-
| Pascal Vermeeren || VU || Tuesday, May-24-2022 || 11:00 || Zoom || Iminium Catalysis and the Story of Asynchronicity
|-
| Tijs Karman || TCC || Tuesday, May-10-2022 || 11:00 || HG03.085 and zoom || Improv
|-
| Bauke Smits || Leiden || Tuesday, April-26-2022 || 11:00 || Zoom || Accurate Description of the Quantum Dynamical Surface Temperature Effects on the Dissociative Chemisorption of H2 from Cu(111)
|-
| Malek Ben Khalifa || KU Leuven || Tuesday, April-05-2022 || 11:00 || Zoom || Inelastic scattering of interstellar Methyl isocyanide (CH3NC) by Helium : Cross-sections and rate coefficients for A− and E−CH3NC-He
|-
| Gijs Schaftenaar || TCC || Tuesday, March-29-2022 || 11:00 || Zoom || tba
|-
| Erwan Privat || TCC || Tuesday, March-22-2022 || 11:00 || Zoom || tba
|-
| Marijn Man || TCC || Tuesday, March-8-2022 || 11:00 || Zoom || tba
|-
| Prof. Herma Cuppen || TCC || Tuesday, February-22-2022 || 11:00 || Zoom || tba
|-
| Alberto Pérez de Alba Ortíz || Utrecht || Tuesday, February-15-2022 || 11:00 || Zoom || Traversing the free-energy pathways of intricate biomolecular processes
|-
| Etienne Walraven || TCC || Tuesday, February-8-2022 || 11:00 || Zoom || Nuclear tunneling events in low-temperature glasses
|-
| Ad van der Avoird || TCC || Tuesday, February-1-2022 || 11:00 || Zoom || The ammonia dimer story
|-
| Bernadette Mohr || UvA || Tuesday, December-14-2021 || 11:00 || Zoom || Rational discovery of cardiolipin-selective small molecules by coarse-grained high-throughput simulations
|-
| Saba Ghasemlou || TCC || Tuesday, November-23-2021 || 11:00 || Zoom || tba
|-
| Maximilian Menger || Groningen || Tuesday, November-16-2021 || 11:00 || Zoom || Non-adiabatic Molecular Dynamics: A data-driven approach
|-
| Prof. Herma Cuppen || TCC || Tuesday, November-02-2021 || 11:00 || Zoom || Energy dissipation and restructuring in interstellar ice
|-
| Jesús Pérez Ríos || Fritz Haber || Tuesday, October-26-2021 || 11:00 || Zoom || Few-body processes in atom-ion hybrid systems
|-
| Dipanshu Kumar || TCC || Tuesday, October-19-2021 || 11:00 || Zoom || Energy transfer in formaldehyde-graphene collision
|-
| Alice Cuzzocrea || Twente || Tuesday, October-05-2021 || 11:00 || Zoom || Modeling photo-excitations with quantum Monte Carlo
|-
| Prof. Gerrit Groenenboom || TCC || Tuesday, September-28-2021 || 11:00 || Zoom || Anharmonic vibrations
|-
| Caroline Stadler || TCC || Tuesday, July-27-2021 || 11:00 || Zoom || The gas-grain modelling of the chemical evolution of molecular clouds as a function of metallicity
|-
| Flavio Siro Brigiano || VU Brussel || Tuesday, July-22-2021 || 11:00 || Zoom || Reactivity at aqueous interfaces by enhanced sampling MD simulations
|-
| MSc Saba Ghasemlou || TCC || Tuesday, July-13-2021 || 11:00 || Zoom || Simulation of the phase transition in DL-methionine
|-
| Erwan Privat || TCC || Tuesday, July-06-2021 || 11:00 || Zoom || Quantum dynamics of the oxygen isotopic exchange: lifetimes of metastable states of the ozone intermediate complex
|-
| Fabian Berger || HU Berlin || Tuesday, June-29-2021 || 11:00 || Zoom || MD Simulations with Chemical Accuracy - Adsorption in Zeolites
|-
| Daria Galimberti || TCC || Tuesday, June-22-2021 || 11:00 || Zoom || Vibrational specrtra from MD simulations: strengths and weaknesses
|-
| Lieke Geessinck || TCC || Tuesday, June-15-2021 || 11:00 || Zoom || Potential energy surfaces of the tagged Renner Teller ion C2H+
|-
| Mattew D. Frye || Durham University || Tuesday, June-08-2021 || 11:00 || Zoom || tba
|-
| Prof. Herma Cuppen || TCC || Tuesday, June-01-2021 || 11:00 || Zoom || tba
|-
| MSc Kim Steenbakkers || FELIX+TCC || Tuesday, May-25-2021 || 11:00 || Zoom || Elucidation of Renner-Teller and spin-orbit splitting patterns for Ne-C2H+ weakly bound complex
|-
|}

== History, 2011-2016 ==
[http://www.theochem.ru.nl/meeting.html Meetings 2011-2016]

Main Page

2024-03-02T10:22:49Z

Gerritg: /* Practical hints for computer-related issues */ using git

== Welcome to the wiki of the [https://www.theochem.ru.nl Theoretical and Computational Chemistry group] of [https://www.ru.nl/imm Institute of Molecules and Materials] of the [https://www.ru.nl Radboud University] ==

The purpose of this wiki is:
* to provide practical information to members of our group
* to help new members, students, trainees, and guests get started
* to provide an entry point to find software and data from our group that is freely available

To everyone in our group: feel free to login using your faculty of science account and add information that you wish you had when you started in our group.

For questions: contact [https://www.theochem.ru.nl/~hcuppen Prof. Herma Cuppen] and [https://www.theochem.ru.nl/~gerritg Prof. Gerrit C. Groenenboom]

== Group meeting schedule ==
[https://wiki.theochem.ru.nl/Groupmeeting Group meeting schedule theoretical chemistry]

== Practical hints for computer-related issues ==

* [https://wiki.theochem.ru.nl/Linux_configuration Initial setup of your linux account]
* [https://www.theochem.ru.nl/DMP.html Our data management plan with info on how and where to store data]
* [https://cricket.science.ru.nl/ List with clustermachines (Only works with vpn)]
* [https://wiki.theochem.ru.nl/Comp:VPN Setting up a VPN connection]
* [https://wiki.theochem.ru.nl/Comp:Windows Connecting to the cluster from a Windows computer]
* [https://wiki.theochem.ru.nl/Comp:ssh Lots of ssh tricks]
* [https://wiki.theochem.ru.nl/Comp:cluster_reservation Our new cluster node reservation system]
* [https://wiki.theochem.ru.nl/Comp:clusters Practical tips for cluster usage]
* [https://wiki.theochem.ru.nl/Comp:git Using git for version control]
* [https://www.youtube.com/watch?v=QXjU9qTsYCc YouTube movie: how do computers read code?] Good explanation on compilers

== Free software from our group ==

* [https://gitlab.science.ru.nl/theochem/density-of-states Classical density-of-states complex of diatomic molecules - Arthur Christianen et al.]
* [https://www.theochem.ru.nl/~lkarssem/code.html Kinetic Monte simulations - Leenderjan Karssemeijer et al.]

== Research-topic related pages ==

* [https://wiki.theochem.ru.nl/Research:astrochemistry Astrochemistry]

== Links to manuals of software used in our group ==

* [https://lammps.sandia.gov/doc/Manual.html LAMMPS]
* [https://www.plumed.org/doc-v2.6/user-doc/html/index.html PLUMED]
* [https://www.molpro.net/ MOLPRO]
* [https://www.vasp.at VASP]
* [https://www.ks.uiuc.edu/Research/vmd/ VMD for visualization and data analysis]

=== Other computational chemistry software ===

* [https://wiki.fysik.dtu.dk/ase/ Atomic Simulation Environment (tools and Python modules for setting up, manipulating, running, visualizing and analyzing atomistic simulation) ]

== Getting started with Wikis ==

Consult the [https://www.mediawiki.org/wiki/Special:MyLanguage/Help:Contents User's Guide] for information on using the wiki software.
* [https://www.mediawiki.org/wiki/Help:Formatting Quick start on formatting Wiki pages]
* [https://www.mediawiki.org/wiki/Special:MyLanguage/Manual:Configuration_settings Configuration settings list]
* [https://www.mediawiki.org/wiki/Special:MyLanguage/Manual:FAQ MediaWiki FAQ]
* [https://lists.wikimedia.org/mailman/listinfo/mediawiki-announce MediaWiki release mailing list]
* [https://www.mediawiki.org/wiki/Special:MyLanguage/Localisation#Translation_resources Localise MediaWiki for your language]
* [https://www.mediawiki.org/wiki/Special:MyLanguage/Manual:Combating_spam Learn how to combat spam on your wiki]

Comp:git

2024-03-02T10:20:44Z

Gerritg: /* Possible workflow */

To share your software you can use our [https://gitlab.science.ru.nl/theochem gitlab server].
Extensive documentation for git is available online, see e.g. [https://git-scm.com/docs/gittutorial git tutorial].

Here are instructions to set up a git repository on disk. This is not only useful to share your software or develop software together, it also lets you keep track of versions of you scripts or programs, and synchronize projects between, e.g., a laptop and a desktop computer.

== Create .gitconfig ==

In your home directory create a file with the name <tt>.gitconfig</tt> with the content:

[user]
name = Firstname M. Lastname
email = username@science.ru.nl

This is all that is needed, but more settings can be added:

[init]
defaultBranch = main # change the default branch name "master" to "main"
[color]
ui = auto
[core]
pager = more # or less
[diff]
tool = vimdiff # if you use vi or vim
[alias]
log1 = log --graph --abbrev-commit --decorate --format=format:'%C(bold blue)%h%C(reset) - %C(bold green)(%ar)%C(reset) %C(white)%s%C(reset) %C(dim white)- %an%C(reset)%C(bold yellow)%d%C(reset)' --all
log2 = log --graph --abbrev-commit --decorate --format=format:'%C(bold blue)%h%C(reset) - %C(bold cyan)%aD%C(reset) %C(bold green)(%ar)%C(reset)%C(bold yellow)%d%C(reset)%n'' %C(white)%s%C(reset) %C(dim white)- %an%C(reset)' --all

== Start a new project ==
Here we give an example of creating a git repository with a single bash script. First create a directory with the script:

mkdir hworld
cd hworld

Create a small bash script with the name <tt>hw.sh</tt>, e.g.:

#!/bin/bash
echo "hello world"

chmod +x hw.sh
./hw.sh # see if it works

Next, initialize git

git init # this creates a subdirectory .git where git keeps info
git add hw.sh # we want to use git to keep track of this file, it will be added to the "staging area"
git commit -m "feat: initial commit" hw.sh

With the <tt>git commit</tt> command, git will make a snapshot of the current version of the files that are under its control, i.e., files that have been added with the <tt>git add</tt> command and have been committed.

You can get information on git files in a directory with:

git status # will show, e.g., when files have been "added", but not "committed"
git log2 # this shows the history
git ls-files # this lists the files that are under git control
git branch # if you created the above .gitconfig file the branch will be "main"

== Setup a "bare git repository" ==
To be able to work on this project on another computer it is convenient to set up a "bare git repository":

cd ~ # go to your home directory
mkdir repos # create a directory for "bare" git repositories
cd repos
git init --bare hworld # creates directory "hworld" with git repo

Now go back to the hworld project to upload the files to the "bare" repository:

cd ~/hworld
git remote add origin lilo.science.ru.nl:/home/<your username>/repos/
git remote -v # to see the name you just entered

You can change the "remote" repository with

git remote set-url origin lilo.science.ru.nl:/home/pietje/repos/hworld

If the remote repo is setup properly, you can now copy your git files to it:

git push --set-upstream origin main # assuming you use "main" as branch name

== Possible workflow ==
You can now create new files and modify files:

vi hw.sh # modify the script and save it
git status # this will show a file under git control has changed
git diff # this will show what has changed
git difftool hw.sh # if you set "tool = vimdiff" in ~/.gitconfig you can see the changes in vi
# you may have to learn some new vi commands to take full advantage of this
git add hw.sh # if you are happy with the change
git commit # this will start vi and let you write a commit message, e.g.
# fix: corrected a typo

You can repeat this cycle. There are git commands to "undo" a git commit. At the end of the day, after all changes have been committed, you can "push" all files under git control to the bare repository:

git push

To work on this project on a different computer, you "clone" the project. For example, switch to your laptop

# make sure to use ssh keys, so you do not need to enter a password to access the git repo
git clone lilo.science.ru.nl:/home/username/repos/hworld
cd hworld
# continue working on hw.sh, create new files, etc.
git add hw.sh
git commit # commit the new stuff
git push # the "remote" repository will be updated

To continue working on this project on your desktop:

cd ~/hworld
git pull

If you had uncommitted changes in files under git control you may get an error message about a "merge conflict". You will need to read about resolving get merge conflict in one of the many online tutorials.

Each "commit" is assigned a "hash" - you see those hashes with <tt>git log</tt> or <tt>git log2</tt>, they look like something this: <tt>0869ae0</tt>

git checkout 0869ae0 # find the commit hash with "git log"

git checkout main # go back to most recent version

At some point you may find it useful to get a deeper understanding of how git actually works, I found this youtube video [https://www.youtube.com/watch?v=hZS96dwKvt0 How to be a git expert] useful.

Comp:git

2024-03-02T10:02:47Z

Gerritg: drop username

Comp:git

2024-03-02T09:53:01Z

Gerritg: /* Create .gitconfig */

To share your software you can use our [https://gitlab.science.ru.nl/theochem gitlab server].
Extensive documentation for git is available online, see e.g. [https://git-scm.com/docs/gittutorial git tutorial].

Here are instructions to set up a git repository on disk. This is not only useful to share your software or develop software together, it also lets you keep track of versions of you scripts or programs, and synchronize projects between, e.g., a laptop and a desktop computer.

== Create .gitconfig ==

In your home directory create a file with the name <tt>.gitconfig</tt> with the content:

[user]
name = Firstname M. Lastname
email = username@science.ru.nl

This is all that is needed, but more settings can be added:

[init]
defaultBranch = main # change the default branch name "master" to "main"
[color]
ui = auto
[core]
pager = more # or less
[diff]
tool = vimdiff # if you use vi or vim
[alias]
log1 = log --graph --abbrev-commit --decorate --format=format:'%C(bold blue)%h%C(reset) - %C(bold green)(%ar)%C(reset) %C(white)%s%C(reset) %C(dim white)- %an%C(reset)%C(bold yellow)%d%C(reset)' --all
log2 = log --graph --abbrev-commit --decorate --format=format:'%C(bold blue)%h%C(reset) - %C(bold cyan)%aD%C(reset) %C(bold green)(%ar)%C(reset)%C(bold yellow)%d%C(reset)%n'' %C(white)%s%C(reset) %C(dim white)- %an%C(reset)' --all

== Start a new project ==
Here we give an example of creating a git repository with a single bash script. First create a directory with the script:

mkdir hworld
cd hworld

Create a small bash script with the name <tt>hw.sh</tt>, e.g.:

#!/bin/bash
echo "hello world"

chmod +x hw.sh
./hw.sh # see if it works

Next, initialize git

git init # this creates a subdirectory .git where git keeps info
git add hw.sh # we want to use git to keep track of this file, it will be added to the "staging area"
git commit -m "feat: initial commit" hw.sh

With the <tt>git commit</tt> command, git will make a snapshot of the current version of the files that are under its control, i.e., files that have been added with the <tt>git add</tt> command and have been committed.

You can get information on git files in a directory with:

git status # will show, e.g., when files have been "added", but not "committed"
git log2 # this shows the history
git ls-files # this lists the files that are under git control
git branch # if you created the above .gitconfig file the branch will be "main"

== Setup a "bare git repository" ==
To be able to work on this project on another computer it is convenient to set up a "bare git repository":

cd ~ # go to your home directory
mkdir repos # create a directory for "bare" git repositories
cd repos
git init --bare hworld # creates directory "hworld" with git repo

Now go back to the hworld project to upload the files to the "bare" repository:

cd ~/hworld
git remote add origin lilo.science.ru.nl:/home/<your username>/repos/
git remote -v # to see the name you just entered

You can change the "remote" repository with

git remote set-url origin lilo.science.ru.nl:/home/pietje/repos/hworld

If the remote repo is setup properly, you can now copy your git files to it:

git push --set-upstream origin main # assuming you use "main" as branch name

== Possible workflow ==
You can now create new files and modify files:

vi hw.sh # modify the script and save it
git status # this will show a file under git control has changed
git diff # this will show what has changed
git difftool hw.sh # if you set "tool = vimdiff" in ~/.gitconfig you can see the changes in vi
# you may have to learn some new vi commands to take full advantage of this
git add hw.sh # if you are happy with the change
git commit # this will start vi and let you write a commit message, e.g.
# fix: corrected a typo

You can repeat this cycle. There are git commands to "undo" a git commit. At the end of the day, after all changes have been committed, you can "push" all files under git control to the bare repository:

git push

To work on this project on a different computer, you "clone" the project. For example, switch to your laptop

# make sure to use ssh keys, so you do not need to enter a password to access the git repo
git clone username@lilo.science.ru.nl:/home/username/repos/hworld
cd hworld
# continue working on hw.sh, create new files, etc.
git add hw.sh
git commit # commit the new stuff
git push # the "remote" repository will be updated

Comp:git

2024-03-02T09:49:52Z

Gerritg: /* Possible workflow */

To share your software you can use our [https://gitlab.science.ru.nl/theochem gitlab server].
Extensive documentation for git is available online, see e.g. [https://git-scm.com/docs/gittutorial git tutorial].

Here are instructions to set up a git repository on disk. This is not only useful to share your software or develop software together, it also lets you keep track of versions of you scripts or programs, and synchronize projects between, e.g., a laptop and a desktop computer.

== Create .gitconfig ==

In your home directory create a file with the name <tt>.gitconfig</tt> with the content:

[user]
name = Firstname M. Lastname
email = username@science.ru.nl

This is all that is needed, but more settings can be added:

[init]
defaultBranch = main # change the default branch name "master" to "main"
[color]
ui = auto
[core]
pager = more # or less
[diff]
tool = vimdiff # if you use vi or vim
[alias]
log1 = log --graph --abbrev-commit --decorate --format=format:'%C(bold blue)%h%C(reset) - %C(bold green)(%ar)%C(reset) %C(white)%s%C(reset) %C(dim white)- %an%C(reset)%C(bold yellow)%d%C(reset)' --all
log2 = log --graph --abbrev-commit --decorate --format=format:'%C(bold blue)%h%C(reset) - %C(bold cyan)%aD%C(reset) %C(bold green)(%ar)%C(reset)%C(bold yellow)%d%C(reset)%n'' %C(white)%s%C(reset) %C(dim white)- %an%C(reset)' --all

== Start a new project ==
Here we give an example of creating a git repository with a single bash script. First create a directory with the script:

mkdir hworld
cd hworld

Create a small bash script with the name <tt>hw.sh</tt>, e.g.:

#!/bin/bash
echo "hello world"

chmod +x hw.sh
./hw.sh # see if it works

Next, initialize git

git init # this creates a subdirectory .git where git keeps info
git add hw.sh # we want to use git to keep track of this file, it will be added to the "staging area"
git commit -m "feat: initial commit" hw.sh

With the <tt>git commit</tt> command, git will make a snapshot of the current version of the files that are under its control, i.e., files that have been added with the <tt>git add</tt> command and have been committed.

You can get information on git files in a directory with:

git status # will show, e.g., when files have been "added", but not "committed"
git log2 # this shows the history
git ls-files # this lists the files that are under git control
git branch # if you created the above .gitconfig file the branch will be "main"

== Setup a "bare git repository" ==
To be able to work on this project on another computer it is convenient to set up a "bare git repository":

cd ~ # go to your home directory
mkdir repos # create a directory for "bare" git repositories
cd repos
git init --bare hworld # creates directory "hworld" with git repo

Now go back to the hworld project to upload the files to the "bare" repository:

cd ~/hworld
git remote add origin lilo.science.ru.nl:/home/<your username>/repos/
git remote -v # to see the name you just entered

You can change the "remote" repository with

git remote set-url origin lilo.science.ru.nl:/home/pietje/repos/hworld

If the remote repo is setup properly, you can now copy your git files to it:

git push --set-upstream origin main # assuming you use "main" as branch name

== Possible workflow ==
You can now create new files and modify files:

vi hw.sh # modify the script and save it
git status # this will show a file under git control has changed
git diff # this will show what has changed
git difftool hw.sh # if you set "tool = vimdiff" in ~/.gitconfig you can see the changes in vi
# you may have to learn some new vi commands to take full advantage of this
git add hw.sh # if you are happy with the change
git commit # this will start vi and let you write a commit message, e.g.
# fix: corrected a typo

You can repeat this cycle. There are git commands to "undo" a git commit. At the end of the day, after all changes have been committed, you can "push" all files under git control to the bare repository:

git push

To work on this project on a different computer, you "clone" the project. For example, switch to your laptop

# make sure to use ssh keys, so you do not need to enter a password to access the git repo
git clone username@lilo.science.ru.nl:/home/username/repos/hworld
cd hworld
# continue working on hw.sh, create new files, etc.
git add hw.sh
git commit # commit the new stuff
git push # the "remote" repository will be updated