Groupmeeting
From Theochem
Revision as of 17:14, 25 October 2022 by Ewalraven (talk | contribs) (→Group meeting schedule Theoretical and Computational Chemistry)
Preliminary schedule, subject to change
- 20 Oct Kim Steenbakkers -- HG00.506
- 27 Oct Roel van de Ven -- HG00.506
- 3 Nov Nicolo' Villa (Polimi Milano) -- HG00.506
- 10 Nov Ahmad Adam (Wuppertal) -- zoom
- 17 Nov Amjad Sharafedeen -- HG00.506
- 24 Nov Dipanshu Kumar -- HG00.506
- 8 Dec Aleksandra Kiuberis (Groningen)
- 15 Dec Herma -- HG00.506
Group meeting schedule Theoretical and Computational Chemistry
| Name | from | date | time | location | title |
|---|---|---|---|---|---|
| Roel van de Ven | TCC | Thursday, October-27-2022 | 11:00 | HG00.508 | Accelerating the conformational search by combining neural networks and vibrational spectroscopy |
| Kim Steenbakkers | FELIX+TCC | Thursday, October-20-2022 | 11:00 | HG00.508 | Probing covalent binding of noble gases: Proof of principle study with ArOH+ |
| Carlos Rocha | Leiden | Thursday, October-06-2022 | 11:00 | HG00.508 and Zoom | Potential energy surfaces of astrochemically relevant molecules: a short story in several acts |
| Tom Speelman | TCC | Thursday, September-29-2022 | 11:00 | HG03.506 | Molecular Dynamics of CO2, H2O and H2 in Mg-MOF74 |
| Marijn Man | TCC | Thursday, September-1-2022 | 11:00 | HG03.085 and Zoom | Practice for CHAINS -- short talk |
| Jop Wolffs | TCC | Tuesday, July-12-2022 | 15:00 | HG03.054 and Zoom | A DFT study of the magneto-elastic and magnetocaloric properties of new candidate materials for room temperature refrigeration |
| Gilles A. de Wijs | TCC | Tuesday, July-05-2022 | 11:00 | HG02.053 and Zoom | Developments concerning NMR parameters: testing and application |
| Lele Fang | TCC | Tuesday, June-28-2022 | 11:00 | HG02.053 and Zoom | Investigation of anion mobility in YOH with computational first-principles methods |
| Daria Galimberti | TCC | Tuesday, June-21-2022 | 11:00 | HG03.085 and Zoom | Vibrational Circular Dichroism from DFT-MD simulations |
| Bas van Beek | VU | Tuesday, June-14-2022 | 11:00 | Zoom | CAT: A Compound Attachment Tool for the construction of composite organic-inorganic chemical species |
| Dipanshu Kumar | TCC | Tuesday, June-07-2022 | 11:00 | HG03.085 and Zoom | Hybrid QM:QM methods for adsorption of ethanol in H-MFI |
| Prof. Gerrit Groenenboom | TCC | Tuesday, May-31-2022 | 11:00 | HG03.085 and Zoom | Computing intensities in Renner-Teller spectra |
| Pascal Vermeeren | VU | Tuesday, May-24-2022 | 11:00 | Zoom | Iminium Catalysis and the Story of Asynchronicity |
| Tijs Karman | TCC | Tuesday, May-10-2022 | 11:00 | HG03.085 and zoom | Improv |
| Bauke Smits | Leiden | Tuesday, April-26-2022 | 11:00 | Zoom | Accurate Description of the Quantum Dynamical Surface Temperature Effects on the Dissociative Chemisorption of H2 from Cu(111) |
| Malek Ben Khalifa | KU Leuven | Tuesday, April-05-2022 | 11:00 | Zoom | Inelastic scattering of interstellar Methyl isocyanide (CH3NC) by Helium : Cross-sections and rate coefficients for A− and E−CH3NC-He |
| Gijs Schaftenaar | TCC | Tuesday, March-29-2022 | 11:00 | Zoom | tba |
| Erwan Privat | TCC | Tuesday, March-22-2022 | 11:00 | Zoom | tba |
| Marijn Man | TCC | Tuesday, March-8-2022 | 11:00 | Zoom | tba |
| Prof. Herma Cuppen | TCC | Tuesday, February-22-2022 | 11:00 | Zoom | tba |
| Alberto Pérez de Alba Ortíz | Utrecht | Tuesday, February-15-2022 | 11:00 | Zoom | Traversing the free-energy pathways of intricate biomolecular processes |
| Etienne Walraven | TCC | Tuesday, February-8-2022 | 11:00 | Zoom | Nuclear tunneling events in low-temperature glasses |
| Ad van der Avoird | TCC | Tuesday, February-1-2022 | 11:00 | Zoom | The ammonia dimer story |
| Bernadette Mohr | UvA | Tuesday, December-14-2021 | 11:00 | Zoom | Rational discovery of cardiolipin-selective small molecules by coarse-grained high-throughput simulations |
| Saba Ghasemlou | TCC | Tuesday, November-23-2021 | 11:00 | Zoom | tba |
| Maximilian Menger | Groningen | Tuesday, November-16-2021 | 11:00 | Zoom | Non-adiabatic Molecular Dynamics: A data-driven approach |
| Prof. Herma Cuppen | TCC | Tuesday, November-02-2021 | 11:00 | Zoom | Energy dissipation and restructuring in interstellar ice |
| Jesús Pérez Ríos | Fritz Haber | Tuesday, October-26-2021 | 11:00 | Zoom | Few-body processes in atom-ion hybrid systems |
| Dipanshu Kumar | TCC | Tuesday, October-19-2021 | 11:00 | Zoom | Energy transfer in formaldehyde-graphene collision |
| Alice Cuzzocrea | Twente | Tuesday, October-05-2021 | 11:00 | Zoom | Modeling photo-excitations with quantum Monte Carlo |
| Prof. Gerrit Groenenboom | TCC | Tuesday, September-28-2021 | 11:00 | Zoom | Anharmonic vibrations |
| Caroline Stadler | TCC | Tuesday, July-27-2021 | 11:00 | Zoom | The gas-grain modelling of the chemical evolution of molecular clouds as a function of metallicity |
| Flavio Siro Brigiano | VU Brussel | Tuesday, July-22-2021 | 11:00 | Zoom | Reactivity at aqueous interfaces by enhanced sampling MD simulations |
| MSc Saba Ghasemlou | TCC | Tuesday, July-13-2021 | 11:00 | Zoom | Simulation of the phase transition in DL-methionine |
| Erwan Privat | TCC | Tuesday, July-06-2021 | 11:00 | Zoom | Quantum dynamics of the oxygen isotopic exchange: lifetimes of metastable states of the ozone intermediate complex |
| Fabian Berger | HU Berlin | Tuesday, June-29-2021 | 11:00 | Zoom | MD Simulations with Chemical Accuracy - Adsorption in Zeolites |
| Daria Galimberti | TCC | Tuesday, June-22-2021 | 11:00 | Zoom | Vibrational specrtra from MD simulations: strengths and weaknesses |
| Lieke Geessinck | TCC | Tuesday, June-15-2021 | 11:00 | Zoom | Potential energy surfaces of the tagged Renner Teller ion C2H+ |
| Mattew D. Frye | Durham University | Tuesday, June-08-2021 | 11:00 | Zoom | tba |
| Prof. Herma Cuppen | TCC | Tuesday, June-01-2021 | 11:00 | Zoom | tba |
| MSc Kim Steenbakkers | FELIX+TCC | Tuesday, May-25-2021 | 11:00 | Zoom | Elucidation of Renner-Teller and spin-orbit splitting patterns for Ne-C2H+ weakly bound complex |
