Groupmeeting

2023-02-07T12:11:25Z

Avda: /* Preliminary schedule, subject to change */

== Preliminary schedule, subject to change ==

* 7 Feb Gilles -- HG02.028
* 14 Feb Ad -- HG02.028: Rovibrational transition rates in molecular collisions for astrophysical modeling
* 28 Feb External speaker -- HG02.028
* 7 Mar Kim Steenbakkers -- HG02.028
* 14 Mar Jacqueline Zeitler -- HG02.028
* 21 Mar Dipanshu Kumar -- HG02.028
* 11 Apr Etienne Walraven -- HG00.506
* 18 Apr Amjad Sharafedeen -- HG00.506
* 25 Apr External speaker -- HG00.506
* 9 May Marijn Man -- HG00.506
* 16 May Gerrit -- HG00.506
* 23 May External speaker -- HG00.506
* 30 May Joseph Salaris -- HG00.506
* 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 ==

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

Theochem - User contributions [en]

Groupmeeting