Theochem - User contributions [en]

Groupmeeting

2025-11-18T15:07:04Z

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

== Schedule ==

12.30 -- 13.15 on Mondays

* 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
|-
| 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

2025-11-18T15:00:59Z

Roelven: /* Schedule */

== Schedule ==

12.30 -- 13.15 on Mondays

* 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

2025-11-10T14:00:04Z

Roelven: /* 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 Guest speaker
* HG01.029, 08 Dec Nikhila Chandran

== Group meeting schedule Theoretical and Computational Chemistry ==

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

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

Groupmeeting

2025-03-10T09:47:04Z

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

== Schedule ==

12.30 -- 13.15 on Mondays

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

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

== Group meeting schedule Theoretical and Computational Chemistry ==

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

2024-09-24T11:26:22Z

Roelven: /* Schedule */

== Schedule ==

12.45 -- 13.30 on Mondays

* HG00.308, 16 Sep, Nikhila Chandran
* HG00.308, 23 Sep, Herma Cuppen
* HG00.308, 30 Sep, Etienne Walraven
* HG00.308, 07 Oct, Ama Agyemang
* HG00.308, 14 Oct, ''No talk - AMO Meeting''
* HG00.308, 21 Oct, Kevin Perez
* HG00.308, 28 Oct, Roel van de Ven
* HG00.308, 04 Nov, Carlo, Milan
* HG00.308, 11 Nov, Gerrit Groenenboom
* HG00.308, 18 Nov, Dipanshu Kumar
* HG00.308, 25 Nov, ''No talk - Han Sur Lesse''
* 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
|-
| Nikhila Chandran || TCC || Monday, Sep-16-2024 || 12:45 || HG00.308 ||
|-
| 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 ||
|-
| 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

2024-08-29T08:19:59Z

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

== Preliminary schedule, subject to change ==

11am -- 12noon on Thursdays

* Transitorium 1.018, 5 Sep, Roel van de Ven

== Group meeting schedule Theoretical and Computational Chemistry ==

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

2024-08-29T08:18:28Z

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

== Preliminary schedule, subject to change ==

11am -- 12noon on Thursdays

* Transitorium 1.018, 5 Sep, Roel van de Ven

== Group meeting schedule Theoretical and Computational Chemistry ==

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

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

Groupmeeting

2024-03-04T13:47:49Z

Roelven:

== 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, 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

2023-06-20T07:39:19Z

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

== Preliminary schedule, subject to change ==

* 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
|-
| 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]