Theochem - User contributions [en]

Groupmeeting

2026-03-17T10:56:06Z

Tkarman: /* Schedule */

== Schedule ==

Mondays at 12.30

<pre>
16 march - Daria and Herma - HG00.065
30 march - Marlene Bosquez - HG01.028
13 april - Greta Carminati - HG01.028
4 may - Ama Agyemang - HG01.028
18 may - Kang Feng - HG01.028
1 june - Nikhila Chandran - HG01.028
</pre>

== Group meeting schedule Theoretical and Computational Chemistry ==

{| class="wikitable"
! Name !! from !! date !! time !! location || title
|-
| Marijn Favier || TCC || Monday, Feb-23-2026 || 12:30 || HG01.028 || Mechanism and Dynamics of ethanol dehydration in zeolite: A hybrid QM:QM metadynamics study
|-
| 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

2026-03-16T10:46:50Z

Tkarman: /* Schedule */

== Schedule ==

Mondays at 12.30

<pre>
16 march - Daria and Herma - HG00.065
30 march - Tom Speelman - HG01.028
13 april - Greta Carminati - HG01.028
4 may - Ama Agyemang - HG01.028
18 may - Kang Feng - HG01.028
1 june - Nikhila Chandran - HG01.028
</pre>

== Group meeting schedule Theoretical and Computational Chemistry ==

{| class="wikitable"
! Name !! from !! date !! time !! location || title
|-
| Marijn Favier || TCC || Monday, Feb-23-2026 || 12:30 || HG01.028 || Mechanism and Dynamics of ethanol dehydration in zeolite: A hybrid QM:QM metadynamics study
|-
| 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

2026-03-13T13:52:20Z

Tkarman: /* Schedule */

== Schedule ==

<pre>
16 march - Daria and Herma - HG00.065
30 march - Tom Speelman - HG01.029
13 april - Greta Carminati - HG01.029
4 may - Ama Agyemang - HG01.029
18 may - Kang Feng - HG01.029
1 june - Nikhila Chandran - HG01.029
</pre>

== Group meeting schedule Theoretical and Computational Chemistry ==

{| class="wikitable"
! Name !! from !! date !! time !! location || title
|-
| Marijn Favier || TCC || Monday, Feb-23-2026 || 12:30 || HG01.028 || Mechanism and Dynamics of ethanol dehydration in zeolite: A hybrid QM:QM metadynamics study
|-
| 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

2026-03-10T09:00:21Z

Tkarman: /* Schedule */

== Schedule ==

<pre>
16 march - Daria and Herma - HG00.065
30 march - Tom Speelman - HG01.029
13 april - Hanwei Yang - HG01.029
4 may - Ama Agyemang - HG01.029
18 may - Kang Feng - HG01.029
1 june - Nikhila Chandran - HG01.029
</pre>

== Group meeting schedule Theoretical and Computational Chemistry ==

{| class="wikitable"
! Name !! from !! date !! time !! location || title
|-
| Marijn Favier || TCC || Monday, Feb-23-2026 || 12:30 || HG01.028 || Mechanism and Dynamics of ethanol dehydration in zeolite: A hybrid QM:QM metadynamics study
|-
| 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

2026-03-09T11:23:27Z

Tkarman: /* Schedule */

== Schedule ==

<pre>
16 march - Daria and Herma
30 march - Tom Speelman
13 april - Hanwei Yang
4 may - Ama Agyemang
18 may - Kang Feng
1 june - Nikhila Chandran
</pre>

== Group meeting schedule Theoretical and Computational Chemistry ==

{| class="wikitable"
! Name !! from !! date !! time !! location || title
|-
| Marijn Favier || TCC || Monday, Feb-23-2026 || 12:30 || HG01.028 || Mechanism and Dynamics of ethanol dehydration in zeolite: A hybrid QM:QM metadynamics study
|-
| 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

2026-03-06T10:52:06Z

Tkarman: /* Schedule */

== Schedule ==

<pre>
16 march - Tijs
30 march - Tom Speelman
13 april - Hanwei Yang
4 may - Ama Agyemang
18 may - Kang Feng
1 june - Nikhila Chandran
</pre>

== Group meeting schedule Theoretical and Computational Chemistry ==

{| class="wikitable"
! Name !! from !! date !! time !! location || title
|-
| Marijn Favier || TCC || Monday, Feb-23-2026 || 12:30 || HG01.028 || Mechanism and Dynamics of ethanol dehydration in zeolite: A hybrid QM:QM metadynamics study
|-
| 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

2026-03-06T10:48:17Z

Tkarman: /* Schedule */

== Schedule ==

<pre>
16 march - Tijs
30 march - Tom Speelman
13 april - Hanwei Yang
27 april - Ama Agyemang
11 may - Kang Feng
25 may - Nikhila Chandran
8 june - Daria
</pre>

== Group meeting schedule Theoretical and Computational Chemistry ==

{| class="wikitable"
! Name !! from !! date !! time !! location || title
|-
| Marijn Favier || TCC || Monday, Feb-23-2026 || 12:30 || HG01.028 || Mechanism and Dynamics of ethanol dehydration in zeolite: A hybrid QM:QM metadynamics study
|-
| 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

2025-11-11T15:16:14Z

Tkarman: /* Schedule */

== Schedule ==

12.30 -- 13.15 on Mondays

* HG00.065, 03 Nov Hubert Jozwiak
* HG01.029, 10 Nov Joseph Salaris
* HG01.029, 17 Nov Roel van de Ven
* HG01.029, 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
|-
| 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

2025-09-04T12:16:33Z

Tkarman: /* Schedule */

== Schedule ==

12.30 -- 13.15 on Mondays

* HG00.065, 15 sep Hanwei Yang
* HG00.065, 29 sep Vacant
* HG00.065, 13 oct Tom Speelman
* HG00.065, 27 oct Hubert Jozwiak
* HG01.029, 10 nov Joseph Salaris
* 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

2025-09-04T12:00:50Z

Tkarman: /* Schedule */

== Schedule ==

12.30 -- 13.15 on Mondays

* HG00.065, 15 sep Hanwei Yang
* HG00.065, 29 sep Dipanshu Kumar
* HG00.065, 13 oct Tom Speelman
* HG00.065, 27 oct Hubert Jozwiak
* HG01.029, 10 nov Joseph Salaris
* 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

2025-06-11T12:48:13Z

Tkarman: /* 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 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

2024-11-06T08:39:42Z

Tkarman: /* Schedule */

== 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
|-
| 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

2024-03-11T15:37:44Z

Tkarman: /* 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, 12 mar, Herma
* HG01.029, 19 mar, Yuly Chamorro Mena (Groningen)
* HG01.029, 26 mar, Gerrit
* HG00.023, 2 apr, Tijs

Q4 starts;
11am -- 12noon on Thursday

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

2024-02-28T12:03:29Z

Tkarman: /* 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, 12 mar, Herma
* HG01.029, 19 mar, Yuly Chamorro Mena (Groningen)
* HG01.029, 26 mar, Gerrit
* HG00.023, 2 apr, Tijs

Q4 starts;
11am -- 12noon on Thursday

* HG00.616, 11 apr, Jasper v/d Kraats (TU/e)
* HG00.304, 18 apr, Etienne Walraven
* HG00.065, 25 apr, Nikhila Chandran
* 9 may, Ascension day
* HG00.616, 16 may, Tom Speelman
* HG00.616, 23 may, Dipanshu Kumar
* HG00.065, 30 may, External speaker
* HG00.065, 6 jun, Joseph Salaris
* HG01.029, 13 jun, Ad
* HG01.029, 20 jun, External speaker
* HG01.029, 27 jun, Gilles

== Group meeting schedule Theoretical and Computational Chemistry ==

{| class="wikitable"
! Name !! from !! date !! time !! location || title
|-
| 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

2024-02-15T15:18:08Z

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

== Preliminary schedule, subject to change ==

11am -- 12noon

* 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, 12 mar, Gerrit
* HG01.029, 19 mar, Yuly Chamorro Mena (Groningen)
* HG01.029, 26 mar, Herma
* HG00.023, 2 apr, Tijs
(Q4 starts; Time and weekday of the meeting may change)
* HG00.616, 11 apr, Jasper v/d Kraats (TU/e)
* HG00.304, 18 apr, Etienne Walraven
* HG00.065, 25 apr, Nikhila Chandran
* 9 may, Ascension day
* HG00.616, 16 may, Tom Speelman
* HG00.616, 23 may, Dipanshu Kumar
* HG00.065, 30 may, External speaker
* HG00.065, 6 jun, Joseph Salaris
* HG01.029, 13 jun, Ad
* HG01.029, 20 jun, External speaker
* HG01.029, 27 jun, Gilles

== Group meeting schedule Theoretical and Computational Chemistry ==

{| class="wikitable"
! Name !! from !! date !! time !! location || title
|-
| Joseph Salaris || TCC || Tuesday, December-12-2023 || 11:00 || Mercator 3, 03.057 || ERS Ice Age modeling project
|-
| Dipanshu Kumar || TCC || Tuesday, October-24-2023 || 11:00 || Mercator 3, 03.057 || Revealing the unique role of water in the formation of benzothiazoles
|-
| 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

2024-02-14T10:29:30Z

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

== Preliminary schedule, subject to change ==

11am -- 12noon

* 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, 12 mar, Gerrit
* HG01.029, 19 mar, Yuly Chamorro Mena (Groningen)
* HG01.029, 26 mar, Herma
* HG00.023, 2 apr, Tijs
(Q4 starts; Time and weekday of the meeting may change)
* HG00.616, 11 apr, External speaker
* HG00.304, 18 apr, Etienne Walraven
* HG00.065, 25 apr, Nikhila Chandran
* 9 may, Ascension day
* HG00.616, 16 may, Tom Speelman
* HG00.616, 23 may, Dipanshu Kumar
* HG00.065, 30 may, External speaker
* HG00.065, 6 jun, Joseph Salaris
* HG01.029, 13 jun, Ad
* HG01.029, 20 jun, External speaker
* HG01.029, 27 jun, Gilles

== Group meeting schedule Theoretical and Computational Chemistry ==

{| class="wikitable"
! Name !! from !! date !! time !! location || title
|-
| Joseph Salaris || TCC || Tuesday, December-12-2023 || 11:00 || Mercator 3, 03.057 || ERS Ice Age modeling project
|-
| Dipanshu Kumar || TCC || Tuesday, October-24-2023 || 11:00 || Mercator 3, 03.057 || Revealing the unique role of water in the formation of benzothiazoles
|-
| 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

2024-02-14T09:30:45Z

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

== Preliminary schedule, subject to change ==

11am -- 12noon

* HG00.308, 6 feb, Sasha Kiuberis
* HG00.308, 13 feb, Hashem Jabor
* HG01.029, 20 feb, Etienne Walraven
* HG01.029, 27 feb, External speaker
* 5 mar, Roel van de Ven
* 12 mar, Gerrit
* 19 mar, Yuly Chamorro Mena (Groningen)
* 26 mar, Herma
* 2 apr, Tijs
(Q4 starts; Time and weekday of the meeting may change)
* 11 apr, External speaker
* 17 apr, Etienne Walraven
* 25 apr, Nikhila Chandran
* 9 may, Ascension day
* 16 may, Tom Speelman
* 23 may, Dipanshu Kumar
* 30 may, External speaker
* 6 jun, Joseph Salaris
* 13 jun, Ad
* 20 jun, External speaker
* 27 jun, Gilles

== Group meeting schedule Theoretical and Computational Chemistry ==

{| class="wikitable"
! Name !! from !! date !! time !! location || title
|-
| Joseph Salaris || TCC || Tuesday, December-12-2023 || 11:00 || Mercator 3, 03.057 || ERS Ice Age modeling project
|-
| Dipanshu Kumar || TCC || Tuesday, October-24-2023 || 11:00 || Mercator 3, 03.057 || Revealing the unique role of water in the formation of benzothiazoles
|-
| 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

2024-01-17T16:08:42Z

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

== Preliminary schedule, subject to change ==

11am -- 12noon

* HG00.308, 6 feb, Sasha Kiuberis
* HG00.308, 13 feb, Carnaval break
* HG01.029, 20 feb, Etienne Walraven
* HG01.029, 27 feb, External speaker
* 5 mar, Roel van de Ven
* 12 mar, Gerrit
* 19 mar, Yuly Chamorro Mena (Groningen)
* 26 mar, Herma
* 2 apr, Tijs
(Q4 starts; Time and weekday of the meeting may change)
* 9 apr, External speaker
* 16 apr, Etienne Walraven
* 23 apr, Nikhila Chandran
* 7 may, External speaker
* 14 may, Tom Speelman
* 21 may, Dipanshu Kumar
* 28 may, External speaker
* 4 jun, Joseph Salaris
* 11 jun, Ad
* 18 jun, External speaker
* 25 jun, Gilles

== Group meeting schedule Theoretical and Computational Chemistry ==

{| class="wikitable"
! Name !! from !! date !! time !! location || title
|-
| Dipanshu Kumar || TCC || Tuesday, October-24-2023 || 11:00 || Mercator 3, 03.057 || Revealing the unique role of water in the formation of benzothiazoles
|-
| 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

2024-01-17T13:04:01Z

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

== Preliminary schedule, subject to change ==

11am -- 12noon

* HG00.308, 6 feb, Sasha Kiuberis
* HG00.308, 13 feb, Carnaval break
* HG01.029, 20 feb, Etienne Walraven
* HG01.029, 27 feb, External speaker
* 5 mar, Roel van de Ven
* 12 mar, Gerrit
* 19 mar, External speaker
* 26 mar, Herma
* 2 apr, Tijs
(Q4 starts; Time and weekday of the meeting may change)
* 9 apr, External speaker
* 16 apr, Etienne Walraven
* 23 apr, Nikhila Chandran
* 7 may, External speaker
* 14 may, Tom Speelman
* 21 may, Dipanshu Kumar
* 28 may, External speaker
* 4 jun, Joseph Salaris
* 11 jun, Ad
* 18 jun, External speaker
* 25 jun, Gilles

== Group meeting schedule Theoretical and Computational Chemistry ==

{| class="wikitable"
! Name !! from !! date !! time !! location || title
|-
| Dipanshu Kumar || TCC || Tuesday, October-24-2023 || 11:00 || Mercator 3, 03.057 || Revealing the unique role of water in the formation of benzothiazoles
|-
| 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

2024-01-17T12:38:19Z

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

== Preliminary schedule, subject to change ==

11am -- 12noon

* HG00.308, 6 feb, Hashem
* HG01.029, 20 feb, Etienne Walraven
* HG01.029, 27 feb, Sasha Kiuberis
* 5 mar, Roel van de Ven
* 12 mar, Gerrit
* 19 mar, External speaker
* 26 mar, Herma
* 2 apr, Tijs
(Q4 starts; Time and weekday of the meeting may change)
* 9 apr, External speaker
* 16 apr, Etienne Walraven
* 23 apr, Nikhila Chandran
* 7 may, External speaker
* 14 may, Dipanshu Kumar
* 21 may, Tom Speelman
* 28 may, External speaker
* 4 jun, Joseph Salaris
* 11 jun, Ad
* 18 jun, External speaker
* 25 jun, Gilles

== Group meeting schedule Theoretical and Computational Chemistry ==

{| class="wikitable"
! Name !! from !! date !! time !! location || title
|-
| Dipanshu Kumar || TCC || Tuesday, October-24-2023 || 11:00 || Mercator 3, 03.057 || Revealing the unique role of water in the formation of benzothiazoles
|-
| 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

2024-01-17T12:37:37Z

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

== Preliminary schedule, subject to change ==

Mercator 3, 03.057 from 11:00-12:00

* HG00.308, 6 feb, Hashem
* HG01.029, 20 feb, Etienne Walraven
* HG01.029, 27 feb, Sasha Kiuberis
* ,5 mar, Roel van de Ven
* ,12 mar, Gerrit
* ,19 mar, External speaker
* ,26 mar, Herma
* ,2 apr, Tijs
(Q4 starts; Time and weekday of the meeting may change)
* ,9 apr, External speaker
* ,16 apr, Etienne Walraven
* ,23 apr, Nikhila Chandran
* ,7 may, External speaker
* ,14 may, Dipanshu Kumar
* ,21 may, Tom Speelman
* ,28 may, External speaker
* ,4 jun, Joseph Salaris
* ,11 jun, Ad
* ,18 jun, External speaker
* ,25 jun, Gilles

== Group meeting schedule Theoretical and Computational Chemistry ==

{| class="wikitable"
! Name !! from !! date !! time !! location || title
|-
| Dipanshu Kumar || TCC || Tuesday, October-24-2023 || 11:00 || Mercator 3, 03.057 || Revealing the unique role of water in the formation of benzothiazoles
|-
| 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

2024-01-17T12:33:23Z

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

== Preliminary schedule, subject to change ==

Mercator 3, 03.057 from 11:00-12:00

* 6 feb, Hashem
* 20 feb, Etienne Walraven
* 27 feb, Sasha Kiuberis
* 5 mar, Roel van de Ven
* 12 mar, Gerrit
* 19 mar, External speaker
* 26 mar, Herma
* 2 apr, Tijs
(Q4 starts; Time and weekday of the meeting may change)
* 9 apr, External speaker
* 16 apr, Etienne Walraven
* 23 apr, Nikhila Chandran
* 7 may, External speaker
* 14 may, Dipanshu Kumar
* 21 may, Tom Speelman
* 28 may, External speaker
* 4 jun, Joseph Salaris
* 11 jun, Ad
* 18 jun, External speaker
* 25 jun, Gilles

== Group meeting schedule Theoretical and Computational Chemistry ==

{| class="wikitable"
! Name !! from !! date !! time !! location || title
|-
| Dipanshu Kumar || TCC || Tuesday, October-24-2023 || 11:00 || Mercator 3, 03.057 || Revealing the unique role of water in the formation of benzothiazoles
|-
| 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

2024-01-16T10:06:45Z

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

== Preliminary schedule, subject to change ==

Mercator 3, 03.057 from 11:00-12:00

* 6 feb, Sasha Kiuberis
* 20 feb, Etienne Walraven
* 27 feb, External speaker
* 5 mar, Roel van de Ven
* 12 mar, Gerrit
* 19 mar, External speaker
* 26 mar, Herma
* 2 apr, Tijs
* 9 apr, External speaker
* 16 apr, Etienne Walraven
* 23 apr, Nikhila Chandran
* 7 may, External speaker
* 14 may, Dipanshu Kumar
* 21 may, Tom Speelman
* 28 may, External speaker
* 4 jun, Joseph Salaris
* 11 jun, Ad
* 18 jun, External speaker
* 25 jun, Gilles

== Group meeting schedule Theoretical and Computational Chemistry ==

{| class="wikitable"
! Name !! from !! date !! time !! location || title
|-
| Dipanshu Kumar || TCC || Tuesday, October-24-2023 || 11:00 || Mercator 3, 03.057 || Revealing the unique role of water in the formation of benzothiazoles
|-
| 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

2023-11-16T10:07:17Z

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

== Preliminary schedule, subject to change ==

Mercator 3, 03.057 from 11:00-12:00

* 31 oct, Dian Schrauwen
* 7 nov, Tobias Dijkhuis
* 14 nov, Nikhila Chandran
* 21 nov, Kevin Perez
* 28 nov, No meeting
* 5 dec, Zeno van den Heuvel
* 12 dec, Joseph Salaris

== Group meeting schedule Theoretical and Computational Chemistry ==

{| class="wikitable"
! Name !! from !! date !! time !! location || title
|-
| Dipanshu Kumar || TCC || Tuesday, October-24-2023 || 11:00 || Mercator 3, 03.057 || Revealing the unique role of water in the formation of benzothiazoles
|-
| 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

2023-10-30T09:27:06Z

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

== Preliminary schedule, subject to change ==

Mercator 3, 03.057 from 11:00-12:00

* 31 oct, Dian Schrauwen
* 7 nov, Tobias Dijkhuis
* 14 nov, Nikhila Chandran
* 21 nov, Kevin Perez
* 28 nov, Yuly Chamorro Mena (Groningen)
* 5 dec, Gilles
* 12 dec, Joseph Salaris
* 19 dec, External speaker

== Group meeting schedule Theoretical and Computational Chemistry ==

{| class="wikitable"
! Name !! from !! date !! time !! location || title
|-
| Dipanshu Kumar || TCC || Tuesday, October-24-2023 || 11:00 || Mercator 3, 03.057 || Revealing the unique role of water in the formation of benzothiazoles
|-
| 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

2023-10-03T06:43:16Z

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

== Preliminary schedule, subject to change ==

Mercator 3, 03.057 from 11:00-12:00

* 3 oct, Marijn Man
* 10 oct, AMO meeting Egmond
* 17 oct, External speaker
* 24 oct, Dipanshu Kumar
* 31 oct, Dian Schrauwen
* 7 nov, Tobias Dijkhuis
* 14 nov, Nikhila Chandran
* 21 nov, Kevin Perez
* 28 nov, Yuly Chamorro Mena (Groningen)
* 5 dec, Joseph Salaris
* 12 dec, Gilles
* 19 dec, External speaker

== Group meeting schedule Theoretical and Computational Chemistry ==

{| class="wikitable"
! Name !! from !! date !! time !! location || title
|-
| 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

2023-09-22T11:46:02Z

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

== Preliminary schedule, subject to change ==

Mercator 3, 03.057 from 11:00-12:00

* 3 oct, Marijn Man
* 10 oct, AMO meeting Egmond
* 17 oct, External speaker
* 24 oct, Dipanshu Kumar
* 31 oct, Dian Schrauwen
* 7 nov, External speaker
* 14 nov, Nikhila Chandran
* 21 nov, Kevin Perez
* 28 nov, Yuly Chamorro Mena (Groningen)
* 5 dec, Joseph Salaris
* 12 dec, Gilles
* 19 dec, External speaker

== Group meeting schedule Theoretical and Computational Chemistry ==

{| class="wikitable"
! Name !! from !! date !! time !! location || title
|-
| 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

2023-09-19T06:50:38Z

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

== Preliminary schedule, subject to change ==

Mercator 3, 03.057 from 11:00-12:00

* 3 oct, Marijn Man
* 10 oct, AMO meeting Egmond
* 17 oct, External speaker
* 24 oct, Dipanshu Kumar
* 31 oct, Dian Schrauwen
* 7 nov, External speaker
* 14 nov, Nikhila Chandran
* 21 nov, Kevin Perez
* 28 nov, External speaker
* 5 dec, Joseph Salaris
* 12 dec, Gilles
* 19 dec, External speaker

== Group meeting schedule Theoretical and Computational Chemistry ==

{| class="wikitable"
! Name !! from !! date !! time !! location || title
|-
| 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

2023-04-17T06:44:09Z

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

== Preliminary schedule, subject to change ==

* 11 Apr Etienne Walraven -- HG00.506
* 18 Apr Amjad Sharafedeen -- HG00.506
* 25 Apr canceled -- No room
* 9 May Daniel Stuefer -- HG00.506
* 16 May Gerrit Groenenboom -- HG00.506
* 23 May Brian Ferrari (Leiden) -- HG00.303
* 30 May Joseph Salaris -- HG00.310
* 6 Jun Roel van de Ven -- HG00.506
* 13 Jun External speaker -- HG00.506
* 20 Jun Dian Schrauwen -- HG00.506
* 27 Jun Tom Speelman -- HG00.506

== Group meeting schedule Theoretical and Computational Chemistry ==

{| class="wikitable"
! Name !! from !! date !! time !! location || title
|-
| 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

2023-04-17T06:42:41Z

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

== Preliminary schedule, subject to change ==

* 11 Apr Etienne Walraven -- HG00.506
* 18 Apr Amjad Sharafedeen -- HG00.506
* 25 Apr canceled -- HG00.506
* 9 May Daniel Stuefer -- HG00.506
* 16 May Gerrit Groenenboom -- HG00.506
* 23 May Brian Ferrari (Leiden) -- HG00.303
* 30 May Joseph Salaris -- HG00.310
* 6 Jun Roel van de Ven -- HG00.506
* 13 Jun External speaker -- HG00.506
* 20 Jun Dian Schrauwen -- HG00.506
* 27 Jun Tom Speelman -- HG00.506

== Group meeting schedule Theoretical and Computational Chemistry ==

{| class="wikitable"
! Name !! from !! date !! time !! location || title
|-
| 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

2023-04-01T14:54:41Z

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

== Preliminary schedule, subject to change ==

* 7 Feb Gilles -- HG02.028
* 14 Feb Ad -- HG02.028
* 28 Feb Tijs -- HG02.028
* 7 Mar Kim Steenbakkers -- HG02.028
* 14 Mar Jacqueline Zeitler -- HG02.028
* 21 Mar Dipanshu Kumar -- HG02.028
* 11 Apr Etienne Walraven -- HG00.506
* 18 Apr Amjad Sharafedeen -- HG00.506
* 25 Apr canceled -- HG00.506
* 9 May Daniel Stuefer -- HG00.506
* 16 May Gerrit -- HG00.506
* 23 May Brian Ferrari (Leiden) -- HG00.506
* 30 May Joseph Salaris -- HG00.506
* 6 Jun Roel van de Ven -- HG00.506
* 13 Jun External speaker -- HG00.506
* 20 Jun Dian Schrauwen -- HG00.506
* 27 Jun Tom Speelman -- HG00.506

== Group meeting schedule Theoretical and Computational Chemistry ==

{| class="wikitable"
! Name !! from !! date !! time !! location || title
|-
| 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

2023-02-25T12:18:44Z

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

== Preliminary schedule, subject to change ==

* 7 Feb Gilles -- HG02.028
* 14 Feb Ad -- HG02.028: Rovibrational transition rates in molecular collisions for astrophysical modeling
* 28 Feb Tijs -- HG02.028
* 7 Mar Kim Steenbakkers -- HG02.028
* 14 Mar Jacqueline Zeitler -- HG02.028
* 21 Mar Dipanshu Kumar -- HG02.028
* 11 Apr Etienne Walraven -- HG00.506
* 18 Apr Amjad Sharafedeen -- HG00.506
* 25 Apr Roos Krösschell TU/e -- HG00.506
* 9 May Marijn Man -- HG00.506
* 16 May Gerrit -- HG00.506
* 23 May Brian Ferrari (Leiden) -- HG00.506
* 30 May Joseph Salaris -- HG00.506
* 6 Jun Roel van de Ven -- HG00.506
* 13 Jun External speaker -- HG00.506
* 20 Jun Dian Schrauwen -- HG00.506
* 27 Jun Tom Speelman -- HG00.506

== Group meeting schedule Theoretical and Computational Chemistry ==

{| class="wikitable"
! Name !! from !! date !! time !! location || title
|-
| 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

2023-02-17T11:39:07Z

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

== Preliminary schedule, subject to change ==

* 7 Feb Gilles -- HG02.028
* 14 Feb Ad -- HG02.028: Rovibrational transition rates in molecular collisions for astrophysical modeling
* 28 Feb Tijs -- HG02.028
* 7 Mar Kim Steenbakkers -- HG02.028
* 14 Mar Jacqueline Zeitler -- HG02.028
* 21 Mar Dipanshu Kumar -- HG02.028
* 11 Apr Etienne Walraven -- HG00.506
* 18 Apr Amjad Sharafedeen -- HG00.506
* 25 Apr External speaker -- HG00.506
* 9 May Marijn Man -- HG00.506
* 16 May Gerrit -- HG00.506
* 23 May Brian Ferrari (Leiden) -- HG00.506
* 30 May Joseph Salaris -- HG00.506
* 6 Jun Roel van de Ven -- HG00.506
* 13 Jun External speaker -- HG00.506
* 20 Jun Dian Schrauwen -- HG00.506
* 27 Jun Tom Speelman -- HG00.506

== Group meeting schedule Theoretical and Computational Chemistry ==

{| class="wikitable"
! Name !! from !! date !! time !! location || title
|-
| 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

2023-02-14T08:38:49Z

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

== Preliminary schedule, subject to change ==

* 7 Feb Gilles -- HG02.028
* 14 Feb Ad -- HG02.028: Rovibrational transition rates in molecular collisions for astrophysical modeling
* 28 Feb Niccol`o Villa -- HG02.028
* 7 Mar Kim Steenbakkers -- HG02.028
* 14 Mar Jacqueline Zeitler -- HG02.028
* 21 Mar Dipanshu Kumar -- HG02.028
* 11 Apr Etienne Walraven -- HG00.506
* 18 Apr Amjad Sharafedeen -- HG00.506
* 25 Apr External speaker -- HG00.506
* 9 May Marijn Man -- HG00.506
* 16 May Gerrit -- HG00.506
* 23 May Brian Ferrari (Leiden) -- HG00.506
* 30 May Joseph Salaris -- HG00.506
* 6 Jun Roel van de Ven -- HG00.506
* 13 Jun External speaker -- HG00.506
* 20 Jun Dian Schrauwen -- HG00.506
* 27 Jun Tom Speelman -- HG00.506

== Group meeting schedule Theoretical and Computational Chemistry ==

{| class="wikitable"
! Name !! from !! date !! time !! location || title
|-
| 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

2023-02-08T16:09:02Z

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

== Preliminary schedule, subject to change ==

* 7 Feb Gilles -- HG02.028
* 14 Feb Ad -- HG02.028: Rovibrational transition rates in molecular collisions for astrophysical modeling
* 28 Feb External speaker -- HG02.028
* 7 Mar Kim Steenbakkers -- HG02.028
* 14 Mar Jacqueline Zeitler -- HG02.028
* 21 Mar Dipanshu Kumar -- HG02.028
* 11 Apr Etienne Walraven -- HG00.506
* 18 Apr Amjad Sharafedeen -- HG00.506
* 25 Apr External speaker -- HG00.506
* 9 May Marijn Man -- HG00.506
* 16 May Gerrit -- HG00.506
* 23 May Brian Ferrari (Leiden) -- HG00.506
* 30 May Joseph Salaris -- HG00.506
* 6 Jun Roel van de Ven -- HG00.506
* 13 Jun External speaker -- HG00.506
* 20 Jun Dian Schrauwen -- HG00.506
* 27 Jun Tom Speelman -- HG00.506

== Group meeting schedule Theoretical and Computational Chemistry ==

{| class="wikitable"
! Name !! from !! date !! time !! location || title
|-
| 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

2023-01-09T12:49:38Z

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

== Preliminary schedule, subject to change ==

* 7 Feb Gilles -- HG02.028
* 14 Feb Kim Steenbakkers -- HG02.028
* 28 Feb External speaker -- HG02.028
* 7 Mar Ad -- HG02.028
* 14 Mar Etienne Walraven -- HG02.028
* 21 Mar External speaker -- HG02.028
* 11 Apr Dipanshu Kumar -- HG00.506
* 18 Apr Amjad Sharafedeen -- HG00.506
* 25 Apr External speaker -- HG00.506
* 9 May Marijn Man -- HG00.506
* 16 May Gerrit -- HG00.506
* 23 May External speaker -- HG00.506
* 30 May Joseph Salaris -- HG00.506
* 6 Jun Roel van de Ven -- HG00.506
* 13 Jun External speaker -- HG00.506
* 20 Jun Dian Schrauwen -- HG00.506
* 27 Jun Tom Speelman -- HG00.506

== Group meeting schedule Theoretical and Computational Chemistry ==

{| class="wikitable"
! Name !! from !! date !! time !! location || title
|-
| 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

2023-01-09T12:48:06Z

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

== Preliminary schedule, subject to change ==

7 Feb Gilles -- HG02.028
14 Feb Kim Steenbakkers -- HG02.028
28 Feb External speaker -- HG02.028
7 Mar Ad -- HG02.028
14 Mar Etienne Walraven -- HG02.028
21 Mar External speaker -- HG02.028
11 Apr Dipanshu Kumar -- HG00.506
18 Apr Amjad Sharafedeen -- HG00.506
25 Apr External speaker -- HG00.506
9 May Marijn Man -- HG00.506
16 May Gerrit -- HG00.506
23 May External speaker -- HG00.506
30 May Joseph Salaris -- HG00.506
6 Jun Roel van de Ven -- HG00.506
13 Jun External speaker -- HG00.506
20 Jun Dian Schrauwen -- HG00.506
27 Jun Tom Speelman -- HG00.506

== Group meeting schedule Theoretical and Computational Chemistry ==

{| class="wikitable"
! Name !! from !! date !! time !! location || title
|-
| 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

2023-01-09T10:30:09Z

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

== Preliminary schedule, subject to change ==

Schedule will follow

I booked on Tuesday 11:00am
February 7 until March 21 room 02.028
April 11 until June 27 room 00.506

== Group meeting schedule Theoretical and Computational Chemistry ==

{| class="wikitable"
! Name !! from !! date !! time !! location || title
|-
| 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

2022-11-22T10:16:38Z

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

== Preliminary schedule, subject to change ==

* 24 Nov Dipanshu Kumar -- HG00.506
* 8 Dec Aleksandra Kiuberis (Groningen) -- LIN8
* 15 Dec Herma -- HG00.506

== Group meeting schedule Theoretical and Computational Chemistry ==

{| class="wikitable"
! Name !! from !! date !! time !! location || title
|-
| 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

2022-11-17T11:47:33Z

Tkarman:

== Preliminary schedule, subject to change ==

* 24 Nov Dipanshu Kumar -- HG00.506
* 8 Dec Aleksandra Kiuberis (Groningen)
* 15 Dec Herma -- HG00.506

== Group meeting schedule Theoretical and Computational Chemistry ==

{| class="wikitable"
! Name !! from !! date !! time !! location || title
|-
| 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

2022-11-07T15:32:16Z

Tkarman:

== Preliminary schedule, subject to change ==

* 17 Nov Amjad Sharafedeen -- HG00.506
* 24 Nov Dipanshu Kumar -- HG00.506
* 8 Dec Aleksandra Kiuberis (Groningen)
* 15 Dec Herma -- HG00.506

== Group meeting schedule Theoretical and Computational Chemistry ==

{| class="wikitable"
! Name !! from !! date !! time !! location || title
|-
| 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

2022-11-07T15:31:59Z

Tkarman:

== Preliminary schedule, subject to change ==

* 17 Nov Amjad Sharafedeen -- HG00.506
* 24 Nov Dipanshu Kumar -- HG00.506
* 8 Dec Aleksandra Kiuberis (Groningen)
* 15 Dec Herma -- HG00.506

== Group meeting schedule Theoretical and Computational Chemistry ==

{| class="wikitable"
! Name !! from !! date !! time !! location || title
| 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

2022-10-16T14:37:56Z

Tkarman:

== Preliminary schedule, subject to change ==

* 20 Oct Kim Steenbakkers -- HG00.506
* 27 Oct Roel van de Ven -- HG00.506
* 3 Nov Nicolo' Villa (Polimi Milano) -- HG00.506
* 10 Nov Ahmad Adam (Wuppertal) -- zoom
* 17 Nov Amjad Sharafedeen -- HG00.506
* 24 Nov Dipanshu Kumar -- HG00.506
* 8 Dec Aleksandra Kiuberis (Groningen)
* 15 Dec Herma -- HG00.506

== Group meeting schedule Theoretical and Computational Chemistry ==

{| class="wikitable"
! Name !! from !! date !! time !! location || title
|-
| Carlos Rocha || Leiden || Thursday, October-06-2022 || 11:00 || HG02.508 and Zoom || Potential energy surfaces of astrochemically relevant molecules: a short story in several acts
|-
| Tom Speelman || TCC || Thursday, September-29-2022 || 11:00 || HG03.506 || 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

2022-09-23T13:49:25Z

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

== Preliminary schedule, subject to change ==

* 29 Sept Tom Speelman -- HG00.506
* 6 Oct Carlos Rocha (Leiden) -- HG00.506 => zoom
* 13 Oct
* 20 Oct Kim Steenbakkers -- HG00.506
* 27 Oct Roel van de Ven -- HG00.506
* 3 Nov Nicolo' Villa (Polimi Milano) -- HG00.506
* 10 Nov Erwan Privat
* 17 Nov Amjad Sharafedeen -- HG00.506
* 24 Nov Dipanshu Kumar -- HG00.506
* 8 Dec Aleksandra Kiuberis (Groningen)
* 15 Dec Herma -- HG00.506

== Group meeting schedule Theoretical and Computational Chemistry ==

{| class="wikitable"
! Name !! from !! date !! time !! location || title
|-
| 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

2022-09-20T12:50:35Z

Tkarman:

== Preliminary schedule, subject to change ==

* 29 Sept Tom Speelman -- HG00.506
* 6 Oct Ad -- HG00.506
* 13 Oct Carlos Rocha (Leiden)
* 20 Oct Kim Steenbakkers -- HG00.506
* 27 Oct Roel van de Ven -- HG00.506
* 3 Nov Nicolo' Villa (Polimi Milano) -- HG00.506
* 10 Nov Erwan Privat
* 17 Nov Amjad Sharafedeen -- HG00.506
* 24 Nov Dipanshu Kumar -- HG00.506
* 8 Dec Aleksandra Kiuberis (Groningen)
* 15 Dec Herma -- HG00.506

== Group meeting schedule Theoretical and Computational Chemistry ==

{| class="wikitable"
! Name !! from !! date !! time !! location || title
|-
| 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

2022-09-20T11:05:38Z

Tkarman:

== Preliminary schedule, subject to change ==

* 29 Sept Tom Speelman -- HG00.506
* 6 Oct Ad -- HG00.506
* 13 Oct Carlos Rocha (Leiden)
* 20 Oct Kim Steenbakkers -- HG00.506
* 27 Oct Roel van de Ven -- HG00.506
* 3 Nov Nicolo' Villa (Polimi Milano) -- HG00.506
* 10 Nov Erwan Privat
* 17 Nov Amjad Sharafedeen -- HG00.506
* 24 Nov Dipanshu Kumar -- HG00.506
* 8 Dec External speaker
* 15 Dec Herma -- HG00.506

== Group meeting schedule Theoretical and Computational Chemistry ==

{| class="wikitable"
! Name !! from !! date !! time !! location || title
|-
| 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

2022-09-20T10:35:11Z

Tkarman:

== Preliminary schedule, subject to change ==

* 29 Sept Tom Speelman -- HG00.506
* 6 Oct Erwan Privat -- HG00.506
* 13 Oct Carlos Rocha (Leiden)
* 20 Oct Kim Steenbakkers -- HG00.506
* 27 Oct Roel van de Ven -- HG00.506
* 3 Nov Nicolo' Villa (Polimi Milano) -- HG00.506
* 10 Nov Ad
* 17 Nov Amjad Sharafedeen -- HG00.506
* 24 Nov External speaker -- HG00.506
* 8 Dec Dipanshu Kumar
* 15 Dec Herma -- HG00.506

== Group meeting schedule Theoretical and Computational Chemistry ==

{| class="wikitable"
! Name !! from !! date !! time !! location || title
|-
| 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

2022-09-15T09:59:20Z

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

== Preliminary schedule, subject to change ==

* 29 Sept Tom Speelman -- HG00.506
* 6 Oct Erwan Privat -- HG00.506
* 11 Oct Carlos Rocha (Leiden)
* 20 Oct Kim Steenbakkers -- HG00.506
* 27 Oct Roel van de Ven -- HG00.506
* 3 Nov Nicolo' Villa (Polimi Milano) -- HG00.506
* 8 Nov Ad
* 17 Nov Amjad Sharafedeen -- HG00.506
* 24 Nov External speaker -- HG00.506
* 6 Dec Dipanshu Kumar
* 15 Dec Herma -- HG00.506

== Group meeting schedule Theoretical and Computational Chemistry ==

{| class="wikitable"
! Name !! from !! date !! time !! location || title
|-
| 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

2022-09-13T08:54:31Z

Tkarman:

== Preliminary schedule, subject to change ==

* 27 Sept Tom Speelman
* 4 Oct Erwan Privat
* 11 Oct Carlos Rocha (Leiden)
* 18 Oct Kim Steenbakkers
* 25 Oct Roel van de Ven
* 1 Nov Nicolo' Villa (Polimi Milano)
* 8 Nov Ad
* 15 Nov Amjad Sharafedeen
* 22 Nov External speaker
* 6 Dec Dipanshu Kumar
* 13 Dec Herma

== Group meeting schedule Theoretical and Computational Chemistry ==

{| class="wikitable"
! Name !! from !! date !! time !! location || title
|-
| 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

2022-09-13T08:51:55Z

Tkarman:

== Preliminary schedule, subject to change ==

* 26 Sept Tom Speelman
* 4 Oct Erwan Privat
* 11 Oct Carlos Rocha (Leiden)
* 18 Oct Kim Steenbakkers
* 25 Oct Roel van de Ven
* 1 Nov Nicolo' Villa (Polimi Milano)
* 8 Nov Ad
* 15 Nov Amjad Sharafedeen
* 22 Nov External speaker
* 6 Dec Dipanshu Kumar
* 13 Dec Herma

== Group meeting schedule Theoretical and Computational Chemistry ==

{| class="wikitable"
! Name !! from !! date !! time !! location || title
|-
| 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]