Groupmeeting
From Theochem
Schedule
12.45 -- 13.30 on Mondays
- HG00.308, 26 Nov, Dipanshu Kumar, Thomas Thévenet (Sorbonne, Paris), 12.30!!
- HG00.308, 02 Dec, No talk - NWO Chains
- HG00.308, 09 Dec, Tom Speelman
- HG00.308, 16 Dec, Joseph Salaris - CANCELED
Group meeting schedule Theoretical and Computational Chemistry
| Name | from | date | time | location | title |
|---|---|---|---|---|---|
| Thomas thevenet | Sorbonne | Tuesday, Nov-26-2024 | 12:30 | Super Acid Chemistry in Icy Giants' Interiors | |
| Hubert Jozwiak | Torun | Monday, Nov-18-2024 | 12:45 | HG00.308 | Collisions of simple molecules for fundamental studies |
| Carlo Saporiti | Milan | Monday, Nov-11-2024 | 12:45 | HG00.308 | |
| Hannes Jónsson | Iceland | Tuesday, Nov-05-2024 | 13:30 | Mercator 3 | |
| Etienne Walraven | TCC | Monday, Sep-30-2024 | 12:45 | HG00.308 | Colliding Ammonia: a dipole-dipole story, Or is it...? |
| Gilles de Wijs | TCC | Monday, Sep-23-2024 | 12:45 | HG00.308 | |
| Nikhila Chandran | TCC | Monday, Sep-16-2024 | 12:45 | HG00.308 | Collision induced absorption spectra for interacting pairs of heteroatoms |
| Roel van de Ven | TCC | Thursday, Sep-05-2024 | 11:00 | Transitorium 1.018 | Finding a needle in a needlestack: Leveraging vibrational spectra and machine learning to guide conformational search |
| Tobias Dijkhuis | TCC | Thursday, July-04-2024 | 11:00 | HG | Accurate and Efficient Crystal Structure Prediction using Bayesian Optimization |
| Gilles de Wijs | TCC | Thursday, June-27-2024 | 11:00 | HG01.029 | |
| Dipanshu Kumar | TCC | Thursday, June-20-2024 | 11:00 | HG01.029 | The fate of the hesitating proton: Ethanol Adsorption in H-MFI |
| Ad van der Avoird | TCC | Thursday, June-13-2024 | 11:00 | HG01.029 | Para-ortho H2 conversion by collisions with O2 and NO |
| Joseph Salaris | TCC | Thursday, June-06-2024 | 11:00 | HG00.065 | Project update: development of grid KMC model |
| Jesse Voorhorst | Deventer | Thursday, May-23-2024 | 11:00 | HG00.065 | |
| Tom Speelman | TCC | Thursday, May-16-2024 | 11:00 | HG00.065 | Spin-Orbit Coupled Calculation of NMR Shieldings |
| Marlene Bosquez | Budapest | Thursday, April-25-2024 | 11:00 | HG00.065 | Raman spectroscopy of thymine and uracil |
| Tijs Karman | RU | Thursday, April-18-2024 | 11:00 | HG00.304 | BEC of dipolar molecules |
| Jasper v/d Kraats | TU/e | Thursday, April-11-2024 | 11:00 | HG00.304 | Non-equilibrium correlation dynamics in the unitary Bose gas |
| Etienne Walraven | TCC | Tuesday, April-02-2024 | 11:00 | HG00.023 | Ultracold molecules: how not to lose them -- A step towards larger molecular quantum computers |
| Herma Cuppen | TCC | Tuesday, March-26-2024 | 11:00 | HG01.029 | |
| Yuly Chamorro Mena | Groningen | Tuesday, March-19-2024 | 11:00 | HG01.029 | |
| Roel van de Ven | TCC | Tuesday, March-05-2024 | 11:00 | HG01.029 | Building blocks for accelerating conformational search using vibrational spectra and machine learning |
| Etienne Walraven | TCC | Tuesday, February-20-2024 | 11:00 | HG01.029 | Rotational Repulsion: Rotational state dependence of interactions between polar molecules |
| Hashem Jabor | TCC | Tuesday, February-13-2024 | 11:00 | HG00.308 | |
| Sasha Kiuberis | TCC | Tuesday, February-06-2024 | 11:00 | HG00.308 | |
| Joseph Salaris | TCC | Tuesday, December-12-2023 | 11:00 | Mercator 3, 03.057 | ERS Ice Age modeling project |
| Zeno van den Heuvel | TCC | Tuesday, December-05-2023 | 11:00 | Mercator 3, 03.057 | |
| Kevin Pérez | TCC | Tuesday, November-21-2023 | 11:00 | Mercator 3, 03.057 | |
| Nikhila Chandran | TCC | Tuesday, November-14-2023 | 11:00 | Mercator 3, 03.057 | Comprehensive calculation of collision induced absorption spectra for HITRAN database |
| Tobias Dijkhuis | TCC | Tuesday, November-07-2023 | 11:00 | Mercator 3, 03.057 | |
| Dian Schrauwen | TCC | Tuesday, October-31-2023 | 11:00 | Mercator 3, 03.057 | |
| Dipanshu Kumar | TCC | Tuesday, October-24-2023 | 11:00 | Mercator 3, 03.057 | Revealing the unique role of water in the formation of benzothiazoles |
| Marijn Man | TCC | Tuesday, October-03-2023 | 11:00 | Mercator 3, 03.057 | |
| Tom Speelman | TCC | Tuesday, July-04-2023 | 11:00 | HG00.506 | Double-edged approach to Ab Initio Solid-state NMR Shieldings |
| Dian Schrauwen | TCC | Tuesday, June-20-2023 | 11:00 | HG00.506 | On-resonance infrared irradiation of interstellar ice analogues |
| Gerrit C. Groenenboom | TCC | Tuesday, June-13-2023 | 11:00 | HG00.506 | Diabatic states for CCH+ |
| Kevin Perez Alvarez | Groningen | MONDAY, June-12-2023 | 13:30 | HG02.032 | Radiative Association of Diatomic Molecules: in the Interstellar Medium |
| Roel van de Ven | TCC | Tuesday, June-06-2023 | 11:00 | HG00.506 | Building blocks for accelerating conformational search using vibrational spectra |
| Joseph Salaris | TCC | Tuesday, May-30-2023 | 11:00 | HG00.310 | Kinetic Monte Carlo (KMC) simulation of interstellar ice layers |
| Brian Ferrari | Leiden | Tuesday, May-23-2023 | 11:00 | HG00.303 | Floating in Space: How to Treat the Weak Interaction between CO Molecules in Interstellar Ices |
| Bernd Ensing | UvA | Wednesday, May-17-2023 | 10:15 | HG00.514 | Chemical data science entering the fifth paradigm of scientific discoveryspectroscopy in thermotropic Liquid Crystals |
| Balakrishnan Naduvalath | University of Nevada | Monday, May-15-2023 | 11:00 | HG00.303 | Chemistry in the Extreme Quantum Regime |
| Laura Cattaneo | Max-Planck-Institut,Heidelberg | Thursday, May-11-2023 | 16:30 | HG00.310 | THz spectroscopy in thermotropic Liquid Crystals |
| Daniel Stuefer | TCC | Tuesday, May-9-2023 | 11:00 | HG00.506 | |
| Etienne Walraven | TCC | Tuesday, April-11-2023 | 11:00 | HG00.506 | How to become the chosen one: Deterministic tweezer loading of ultracold molecules |
| Dipanshu Kumar | TCC | Tuesday, March-21-2023 | 11:00 | HG02.028 | Hybrid QM:QM methods for adsorption of ethanol in H-MFI |
| Jacqueline Zeitler | TCC | Tuesday, March-14-2023 | 11:00 | HG02.028 | tba |
| Kim Steenbakkers | TCC | Tuesday, March-7-2023 | 11:00 | HG02.028 | The rare-gas effect on Renner-Teller molecules |
| Tijs Karman | TCC | Tuesday, February-28-2023 | 11:00 | HG02.028 | Thermalization |
| Ad van der Avoird | TCC | Tuesday, February-14-2023 | 11:00 | HG02.028 | Rovibrational transition rates in molecular collisions for astrophysical modeling |
| Gilles de Wijs | TCC | Tuesday, February-07-2023 | 11:00 | HG02.028 | Progress report on GIPAW NMR shielding with spin-orbit |
| Aleksandra Kiuberis | Groningen | Thursday, December-08-2022 | 11:00 | Zoom | Theoretical study of exotic molecules |
| Dipanshu Kumar | TCC | Thursday, November-24-2022 | 11:00 | HG00.506 | Understanding the mechanism of water catalyzed reactions of 2-Methylbenzothiazole using metadynamics |
| Amjad Sharafeddien | TCC | Thursday, November-17-2022 | 11:00 | HG00.506 | Field control of molecular collisions |
| Ahmad Adam | Wuppertal | Thursday, November-10-2022 | 11:00 | zoom | The Internal Motion of a Free Radical: A Variational Approach |
| Nicolo' Villa | Polimi Milano | Thursday, November-03-2022 | 11:00 | HG00.506 | Modelling the adsorption of organic friction modifiers on steel surfaces |
| Roel van de Ven | TCC | Thursday, October-27-2022 | 11:00 | HG00.506 | Accelerating the conformational search by combining neural networks and vibrational spectroscopy |
| Kim Steenbakkers | FELIX+TCC | Thursday, October-20-2022 | 11:00 | HG00.506 | Probing covalent binding of noble gases: Proof of principle study with ArOH+ |
| Carlos Rocha | Leiden | Thursday, October-06-2022 | 11:00 | HG00.506 and Zoom | Potential energy surfaces of astrochemically relevant molecules: a short story in several acts |
| Tom Speelman | TCC | Thursday, September-29-2022 | 11:00 | HG00.506 | Molecular Dynamics of CO2, H2O and H2 in Mg-MOF74 |
| Marijn Man | TCC | Thursday, September-1-2022 | 11:00 | HG03.085 and Zoom | Practice for CHAINS -- short talk |
| Jop Wolffs | TCC | Tuesday, July-12-2022 | 15:00 | HG03.054 and Zoom | A DFT study of the magneto-elastic and magnetocaloric properties of new candidate materials for room temperature refrigeration |
| Gilles A. de Wijs | TCC | Tuesday, July-05-2022 | 11:00 | HG02.053 and Zoom | Developments concerning NMR parameters: testing and application |
| Lele Fang | TCC | Tuesday, June-28-2022 | 11:00 | HG02.053 and Zoom | Investigation of anion mobility in YOH with computational first-principles methods |
| Daria Galimberti | TCC | Tuesday, June-21-2022 | 11:00 | HG03.085 and Zoom | Vibrational Circular Dichroism from DFT-MD simulations |
| Bas van Beek | VU | Tuesday, June-14-2022 | 11:00 | Zoom | CAT: A Compound Attachment Tool for the construction of composite organic-inorganic chemical species |
| Dipanshu Kumar | TCC | Tuesday, June-07-2022 | 11:00 | HG03.085 and Zoom | Hybrid QM:QM methods for adsorption of ethanol in H-MFI |
| Prof. Gerrit Groenenboom | TCC | Tuesday, May-31-2022 | 11:00 | HG03.085 and Zoom | Computing intensities in Renner-Teller spectra |
| Pascal Vermeeren | VU | Tuesday, May-24-2022 | 11:00 | Zoom | Iminium Catalysis and the Story of Asynchronicity |
| Tijs Karman | TCC | Tuesday, May-10-2022 | 11:00 | HG03.085 and zoom | Improv |
| Bauke Smits | Leiden | Tuesday, April-26-2022 | 11:00 | Zoom | Accurate Description of the Quantum Dynamical Surface Temperature Effects on the Dissociative Chemisorption of H2 from Cu(111) |
| Malek Ben Khalifa | KU Leuven | Tuesday, April-05-2022 | 11:00 | Zoom | Inelastic scattering of interstellar Methyl isocyanide (CH3NC) by Helium : Cross-sections and rate coefficients for A− and E−CH3NC-He |
| Gijs Schaftenaar | TCC | Tuesday, March-29-2022 | 11:00 | Zoom | tba |
| Erwan Privat | TCC | Tuesday, March-22-2022 | 11:00 | Zoom | tba |
| Marijn Man | TCC | Tuesday, March-8-2022 | 11:00 | Zoom | tba |
| Prof. Herma Cuppen | TCC | Tuesday, February-22-2022 | 11:00 | Zoom | tba |
| Alberto Pérez de Alba Ortíz | Utrecht | Tuesday, February-15-2022 | 11:00 | Zoom | Traversing the free-energy pathways of intricate biomolecular processes |
| Etienne Walraven | TCC | Tuesday, February-8-2022 | 11:00 | Zoom | Nuclear tunneling events in low-temperature glasses |
| Ad van der Avoird | TCC | Tuesday, February-1-2022 | 11:00 | Zoom | The ammonia dimer story |
| Bernadette Mohr | UvA | Tuesday, December-14-2021 | 11:00 | Zoom | Rational discovery of cardiolipin-selective small molecules by coarse-grained high-throughput simulations |
| Saba Ghasemlou | TCC | Tuesday, November-23-2021 | 11:00 | Zoom | tba |
| Maximilian Menger | Groningen | Tuesday, November-16-2021 | 11:00 | Zoom | Non-adiabatic Molecular Dynamics: A data-driven approach |
| Prof. Herma Cuppen | TCC | Tuesday, November-02-2021 | 11:00 | Zoom | Energy dissipation and restructuring in interstellar ice |
| Jesús Pérez Ríos | Fritz Haber | Tuesday, October-26-2021 | 11:00 | Zoom | Few-body processes in atom-ion hybrid systems |
| Dipanshu Kumar | TCC | Tuesday, October-19-2021 | 11:00 | Zoom | Energy transfer in formaldehyde-graphene collision |
| Alice Cuzzocrea | Twente | Tuesday, October-05-2021 | 11:00 | Zoom | Modeling photo-excitations with quantum Monte Carlo |
| Prof. Gerrit Groenenboom | TCC | Tuesday, September-28-2021 | 11:00 | Zoom | Anharmonic vibrations |
| Caroline Stadler | TCC | Tuesday, July-27-2021 | 11:00 | Zoom | The gas-grain modelling of the chemical evolution of molecular clouds as a function of metallicity |
| Flavio Siro Brigiano | VU Brussel | Tuesday, July-22-2021 | 11:00 | Zoom | Reactivity at aqueous interfaces by enhanced sampling MD simulations |
| MSc Saba Ghasemlou | TCC | Tuesday, July-13-2021 | 11:00 | Zoom | Simulation of the phase transition in DL-methionine |
| Erwan Privat | TCC | Tuesday, July-06-2021 | 11:00 | Zoom | Quantum dynamics of the oxygen isotopic exchange: lifetimes of metastable states of the ozone intermediate complex |
| Fabian Berger | HU Berlin | Tuesday, June-29-2021 | 11:00 | Zoom | MD Simulations with Chemical Accuracy - Adsorption in Zeolites |
| Daria Galimberti | TCC | Tuesday, June-22-2021 | 11:00 | Zoom | Vibrational specrtra from MD simulations: strengths and weaknesses |
| Lieke Geessinck | TCC | Tuesday, June-15-2021 | 11:00 | Zoom | Potential energy surfaces of the tagged Renner Teller ion C2H+ |
| Mattew D. Frye | Durham University | Tuesday, June-08-2021 | 11:00 | Zoom | tba |
| Prof. Herma Cuppen | TCC | Tuesday, June-01-2021 | 11:00 | Zoom | tba |
| MSc Kim Steenbakkers | FELIX+TCC | Tuesday, May-25-2021 | 11:00 | Zoom | Elucidation of Renner-Teller and spin-orbit splitting patterns for Ne-C2H+ weakly bound complex |
