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Preliminary schedule, subject to change

Mercator 3, 03.057 from 11:00-12:00
  • 31 oct, Dian Schrauwen
  • 7 nov, Tobias Dijkhuis
  • 14 nov, Nikhila Chandran
  • 21 nov, Kevin Perez
  • 28 nov, No meeting
  • 5 dec, Zeno van den Heuvel
  • 12 dec, Joseph Salaris

Group meeting schedule Theoretical and Computational Chemistry

Name from date time location title
Dipanshu Kumar TCC Tuesday, October-24-2023 11:00 Mercator 3, 03.057 Revealing the unique role of water in the formation of benzothiazoles
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

History, 2011-2016

Meetings 2011-2016