Groupmeeting
From Theochem
Revision as of 15:00, 11 May 2023 by Gerritg (talk | contribs) (→Preliminary schedule, subject to change)
Preliminary schedule, subject to change
- 11 May, 16:30 Laura Cattaneo (Max-Planck-Institut,Heidelberg)-- HG00.310
- CANCELLED 16 May Gerrit Groenenboom -- HG00.506
- dr. Sin Yong Teng (RU, Analytical Chemistry & Chemometrics) : '**Chemical data science – from molecules to complex systems**'
- Monday May 15
9.45 - 10.30 hrs. HG00.071
- - Balakrishnan Naduvalath (Department of Chemistry, University of Nevada, Las Vegas):
"Chemistry in the Extreme Quantum Regime"
- Monday May 15
11:00- HG00.303
- - dr. Siewert Hugelier (University of Pennsylvania): 'The versatility of chemometrics in super-resolution fluorescence imaging: from preprocessing to postprocessing' *
Monday May 15 14.15 - 15.00 hrs. HG00.616
- - dr. Stephen Dooley (Trinity College Dublin, The University of Dublin): 'Data Intensive Adventures in Chemical Energy Science' *
Tuesday May 16 10.15 - 11.00 hrs. HG00.616
- - dr. Bernd Ensing (Van 'Hoff Institute for Molecular Sciences, UvA): '**Chemical data science entering the fifth paradigm of scientific discovery'
- Wednesday May 17
10.15 - 11.00 hrs. HG00.616
- 23 May Brian Ferrari (Leiden) -- HG00.303
- 30 May Joseph Salaris -- HG00.310
- 6 Jun Roel van de Ven -- HG00.506
- 13 Jun External speaker -- HG00.506
- 20 Jun Dian Schrauwen -- HG00.506
- 27 Jun Tom Speelman -- HG00.506
Group meeting schedule Theoretical and Computational Chemistry
| Name | from | date | time | location | title |
|---|---|---|---|---|---|
| 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 |
