View source for Groupmeeting

== Schedule ==

12.30 -- 13.15 on Mondays

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

== Group meeting schedule Theoretical and Computational Chemistry ==

{| class="wikitable"
! Name !! from !! date !! time !! location || title
|-
| Jelena Boskovic    || TCC || Monday, May-26-2025    || 12:30 || HG01.029 || Uncovering Non-LTE Processes in Star- and Planet-Forming Regions: Calculating CO₂-He Rovibrational Rates
|-
| Etienne Walraven   || TCC || Monday, May-12-2025    || 12:30 || HG01.029 || Dipole-dipole: the spin-off -- Hyperfine van der Waals repulsion between open-shell polar molecules
|-
| Saba Ghasemlou   || TCC || Tuesday, Apr-29-2025    || 11:00 || HG01.029 ||
|-
| Kevin Perez   || TCC || Monday, Apr-28-2025    || 12:30 || HG01.029 ||
|-
| Carlo Saporiti   || Milan || Tuesday, Apr-22-2025    || 12:30 || HG01.029 ||
|- 
| Kang Feng   || Southern University of Science and Technology, China || Thursday, April-17-2025    || 14:00 || Online || Constructing Initial Wave Packets for Low Collision Energies in a Time-Dependent Method for Elastic and Inelastic Scattering
|-
| Ad van der Avoird   || TCC || Monday, Mar-31-2025    || 12:30 || HG01.029 || Quantum tunneling in Van der Waals and hydrogen bonded dimers
|-
| Tom Speelman   || TCC || Monday, Mar-24-2025    || 12:30 || HG01.029 || 
|-
| Hanwei Yang   || Peking University || Monday, Mar-17-2025    || 10:00 || Zoom || 
|-
| Roel van de Ven   || TCC || Monday, Mar-10-2025    || 12:30 || HG01.029 || Finding a needle in a needlestack: Leveraging vibrational spectra and machine learning to guide conformational search
|-
| Dipanshu Kumar  || TCC || Monday, Feb-24-2025  || 12:30 || HG01.029 || Computational route for early detection of hemoglobin disorders
|-
| Jan Meisner  || HHU Dusseldorf || Tuesday, Feb-18-2025  || 14:30 || Mercator ||
|-
| Joseph Salaris  || TCC || Monday, Feb-10-2025  || 12:30 || HG01.029 || Astrochemical Kinetic Monte Carlo Modeling of Ammonium Salts
|-
| Nikhila Chandran || TCC || Monday, Feb-03-2025  || 12:30 || HG01.029 ||
|-
| Herma Cuppen  || TCC || Monday, Jan-27-2025  || 12:30 || HG01.029 ||
|-
| Tom Speelman  || TCC || Monday, Dec-09-2024  || 12:30 || HG00.308 || 
|-
| Dipanshu Kumar  || TCC || Tuesday, Nov-26-2024  || 12:30 || HG00.308 || Practice for CHAINS -- Adsorption of ethanol in H-ZSM-5
|-
| Thomas thevenet  || Sorbonne || Tuesday, Nov-26-2024  || 12:30 || HG00.308 || Super Acid Chemistry in Icy Giants' Interiors
|-
| Hubert Jozwiak   || Torun || Monday, Nov-18-2024  || 12:45 || HG00.308 || Collisions of simple molecules for fundamental studies
|-
| Carlo Saporiti   || Milan   || Monday, Nov-11-2024  || 12:45 || HG00.308 ||
|-
| Hannes Jónsson    || Iceland || Tuesday, Nov-05-2024 || 13:30 || Mercator 3 ||
|-
| Etienne Walraven  || TCC || Monday, Sep-30-2024    || 12:45 || HG00.308 || Colliding Ammonia: a dipole-dipole story, Or is it...?
|-
| Gilles de Wijs  || TCC || Monday, Sep-23-2024    || 12:45 || HG00.308 || 
|-
| Nikhila Chandran  || TCC || Monday, Sep-16-2024    || 12:45 || HG00.308 || Collision induced absorption spectra for interacting pairs of heteroatoms
|-
| Roel van de Ven   || TCC || Thursday, Sep-05-2024    || 11:00 || Transitorium 1.018 || Finding a needle in a needlestack: Leveraging vibrational spectra and machine learning to guide conformational search
|-
| Tobias Dijkhuis   || TCC || Thursday, July-04-2024   || 11:00 || HG || Accurate and Efficient Crystal Structure Prediction using Bayesian Optimization
|-
| Gilles de Wijs    || TCC || Thursday, June-27-2024   || 11:00 || HG01.029 ||  
|-
| Dipanshu Kumar    || TCC || Thursday, June-20-2024   || 11:00 || HG01.029 || The fate of the hesitating proton: Ethanol Adsorption in H-MFI 
|-
| Ad van der Avoird || TCC || Thursday, June-13-2024   || 11:00 || HG01.029 || Para-ortho H2 conversion by collisions with O2 and NO 
|-
| Joseph Salaris    || TCC || Thursday, June-06-2024   || 11:00 || HG00.065 || Project update: development of grid KMC model 
|-
| Jesse Voorhorst   || Deventer || Thursday, May-23-2024   || 11:00 || HG00.065 || 
|-
| Tom Speelman      || TCC      || Thursday, May-16-2024   || 11:00 || HG00.065 || Spin-Orbit Coupled Calculation of NMR Shieldings
|-
| Marlene Bosquez   || Budapest || Thursday, April-25-2024 || 11:00 || HG00.065 || Raman spectroscopy of thymine and uracil
|-
| Tijs Karman || RU || Thursday, April-18-2024 || 11:00 || HG00.304 || BEC of dipolar molecules
|-
| Jasper v/d Kraats || TU/e || Thursday, April-11-2024 || 11:00 || HG00.304 || Non-equilibrium correlation dynamics in the unitary Bose gas
|-
| Etienne Walraven || TCC || Tuesday, April-02-2024 || 11:00 || HG00.023 || Ultracold molecules: how not to lose them -- A step towards larger molecular quantum computers
|-
| Herma Cuppen || TCC || Tuesday, March-26-2024 || 11:00 || HG01.029 || 
|-
| Yuly Chamorro Mena || Groningen || Tuesday, March-19-2024 || 11:00 || HG01.029 || 
|-
| Roel van de Ven || TCC || Tuesday, March-05-2024 || 11:00 || HG01.029 || Building blocks for accelerating conformational search using vibrational spectra and machine learning
|-
| Etienne Walraven || TCC || Tuesday, February-20-2024 || 11:00 || HG01.029 || Rotational Repulsion: Rotational state dependence of interactions between polar molecules
|-
| Hashem Jabor || TCC || Tuesday, February-13-2024 || 11:00 || HG00.308 || 
|-
| Sasha Kiuberis || TCC || Tuesday, February-06-2024 || 11:00 || HG00.308 || 
|-
| Joseph Salaris || TCC || Tuesday, December-12-2023 || 11:00 || Mercator 3, 03.057 || ERS Ice Age modeling project
|-
| Zeno van den Heuvel || TCC || Tuesday, December-05-2023 || 11:00 || Mercator 3, 03.057 || 
|-
| Kevin Pérez || TCC || Tuesday, November-21-2023 || 11:00 || Mercator 3, 03.057 || 
|-
| Nikhila Chandran || TCC || Tuesday, November-14-2023 || 11:00 || Mercator 3, 03.057 || Comprehensive calculation of collision induced absorption spectra for HITRAN database
|-
| Tobias Dijkhuis || TCC || Tuesday, November-07-2023 || 11:00 || Mercator 3, 03.057 || 
|-
| Dian Schrauwen || TCC || Tuesday, October-31-2023 || 11:00 || Mercator 3, 03.057 || 
|-
| Dipanshu Kumar || TCC || Tuesday, October-24-2023 || 11:00 || Mercator 3, 03.057 || Revealing the unique role of water in the formation of benzothiazoles
|-
| Marijn Man || TCC || Tuesday, October-03-2023 || 11:00 || Mercator 3, 03.057 || 
|-
|  Tom Speelman    || TCC || Tuesday, July-04-2023 || 11:00 || HG00.506 || Double-edged approach to Ab Initio Solid-state NMR Shieldings
|-
|  Dian Schrauwen  || TCC || Tuesday, June-20-2023 || 11:00 || HG00.506 || On-resonance infrared irradiation of interstellar ice analogues
|-
|  Gerrit C. Groenenboom  || TCC || Tuesday, June-13-2023 || 11:00 || HG00.506 || Diabatic states for CCH<sup>+</sup>
|-
|  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 C<sub>2</sub>H<sup>+</sup>
|- 
| 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-C<sub>2</sub>H<sup>+</sup> weakly bound complex
|-
|}

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