https://wiki.theochem.ru.nl/api.php?action=feedcontributions&feedformat=atom&user=Dewijs 2026-04-26T11:07:59Z User contributions MediaWiki 1.43.0 https://wiki.theochem.ru.nl/index.php?title=Groupmeeting&diff=447 2025-09-10T15:13:30Z

<p>Dewijs: </p> <hr /> <div>== Schedule ==<br /> <br /> 12.30 -- 13.15 on Mondays<br /> <br /> * HG00.065, 15 sep Hanwei Yang<br /> * HG00.065, 29 sep Vacant<br /> * HG00.065, 13 oct Vacant<br /> * HG00.065, 27 oct Hubert Jozwiak<br /> * HG01.029, 10 nov Joseph Salaris<br /> * HG01.029, 17 nov Tom Speelman<br /> * HG01.029, 24 nov Roel van de Ven<br /> * HG01.029, 8 dec Nikhila Chandran<br /> <br /> == Group meeting schedule Theoretical and Computational Chemistry ==<br /> <br /> {| class=&quot;wikitable&quot;<br /> ! Name !! from !! date !! time !! location || title<br /> |-<br /> | Jelena Boskovic || TCC || Monday, May-26-2025 || 12:30 || HG01.029 || Uncovering Non-LTE Processes in Star- and Planet-Forming Regions: Calculating CO₂-He Rovibrational Rates<br /> |-<br /> | Etienne Walraven || TCC || Monday, May-12-2025 || 12:30 || HG01.029 || Dipole-dipole: the spin-off -- Hyperfine van der Waals repulsion between open-shell polar molecules<br /> |-<br /> | Saba Ghasemlou || TCC || Tuesday, Apr-29-2025 || 11:00 || HG01.029 ||<br /> |-<br /> | Kevin Perez || TCC || Monday, Apr-28-2025 || 12:30 || HG01.029 ||<br /> |-<br /> | Carlo Saporiti || Milan || Tuesday, Apr-22-2025 || 12:30 || HG01.029 ||<br /> |- <br /> | Kang Feng || Southern University of Science and Technology, China || Thursday, April-17-2025 || 14:00 || Online || Constructing Initial Wave Packets for Low Collision Energies in a Time-Dependent Method for Elastic and Inelastic Scattering<br /> |-<br /> | Ad van der Avoird || TCC || Monday, Mar-31-2025 || 12:30 || HG01.029 || Quantum tunneling in Van der Waals and hydrogen bonded dimers<br /> |-<br /> | Tom Speelman || TCC || Monday, Mar-24-2025 || 12:30 || HG01.029 || <br /> |-<br /> | Hanwei Yang || Peking University || Monday, Mar-17-2025 || 10:00 || Zoom || <br /> |-<br /> | Roel van de Ven || TCC || Monday, Mar-10-2025 || 12:30 || HG01.029 || Finding a needle in a needlestack: Leveraging vibrational spectra and machine learning to guide conformational search<br /> |-<br /> | Dipanshu Kumar || TCC || Monday, Feb-24-2025 || 12:30 || HG01.029 || Computational route for early detection of hemoglobin disorders<br /> |-<br /> | Jan Meisner || HHU Dusseldorf || Tuesday, Feb-18-2025 || 14:30 || Mercator ||<br /> |-<br /> | Joseph Salaris || TCC || Monday, Feb-10-2025 || 12:30 || HG01.029 || Astrochemical Kinetic Monte Carlo Modeling of Ammonium Salts<br /> |-<br /> | Nikhila Chandran || TCC || Monday, Feb-03-2025 || 12:30 || HG01.029 ||<br /> |-<br /> | Herma Cuppen || TCC || Monday, Jan-27-2025 || 12:30 || HG01.029 ||<br /> |-<br /> | Tom Speelman || TCC || Monday, Dec-09-2024 || 12:30 || HG00.308 || <br /> |-<br /> | Dipanshu Kumar || TCC || Tuesday, Nov-26-2024 || 12:30 || HG00.308 || Practice for CHAINS -- Adsorption of ethanol in H-ZSM-5<br /> |-<br /> | Thomas thevenet || Sorbonne || Tuesday, Nov-26-2024 || 12:30 || HG00.308 || Super Acid Chemistry in Icy Giants' Interiors<br /> |-<br /> | Hubert Jozwiak || Torun || Monday, Nov-18-2024 || 12:45 || HG00.308 || Collisions of simple molecules for fundamental studies<br /> |-<br /> | Carlo Saporiti || Milan || Monday, Nov-11-2024 || 12:45 || HG00.308 ||<br /> |-<br /> | Hannes Jónsson || Iceland || Tuesday, Nov-05-2024 || 13:30 || Mercator 3 ||<br /> |-<br /> | Etienne Walraven || TCC || Monday, Sep-30-2024 || 12:45 || HG00.308 || Colliding Ammonia: a dipole-dipole story, Or is it...?<br /> |-<br /> | Gilles de Wijs || TCC || Monday, Sep-23-2024 || 12:45 || HG00.308 || <br /> |-<br /> | Nikhila Chandran || TCC || Monday, Sep-16-2024 || 12:45 || HG00.308 || Collision induced absorption spectra for interacting pairs of heteroatoms​<br /> |-<br /> | 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<br /> |-<br /> | Tobias Dijkhuis || TCC || Thursday, July-04-2024 || 11:00 || HG || Accurate and Efficient Crystal Structure Prediction using Bayesian Optimization<br /> |-<br /> | Gilles de Wijs || TCC || Thursday, June-27-2024 || 11:00 || HG01.029 || <br /> |-<br /> | Dipanshu Kumar || TCC || Thursday, June-20-2024 || 11:00 || HG01.029 || The fate of the hesitating proton: Ethanol Adsorption in H-MFI <br /> |-<br /> | Ad van der Avoird || TCC || Thursday, June-13-2024 || 11:00 || HG01.029 || Para-ortho H2 conversion by collisions with O2 and NO <br /> |-<br /> | Joseph Salaris || TCC || Thursday, June-06-2024 || 11:00 || HG00.065 || Project update: development of grid KMC model <br /> |-<br /> | Jesse Voorhorst || Deventer || Thursday, May-23-2024 || 11:00 || HG00.065 || <br /> |-<br /> | Tom Speelman || TCC || Thursday, May-16-2024 || 11:00 || HG00.065 || Spin-Orbit Coupled Calculation of NMR Shieldings<br /> |-<br /> | Marlene Bosquez || Budapest || Thursday, April-25-2024 || 11:00 || HG00.065 || Raman spectroscopy of thymine and uracil<br /> |-<br /> | Tijs Karman || RU || Thursday, April-18-2024 || 11:00 || HG00.304 || BEC of dipolar molecules<br /> |-<br /> | Jasper v/d Kraats || TU/e || Thursday, April-11-2024 || 11:00 || HG00.304 || Non-equilibrium correlation dynamics in the unitary Bose gas<br /> |-<br /> | 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<br /> |-<br /> | Herma Cuppen || TCC || Tuesday, March-26-2024 || 11:00 || HG01.029 || <br /> |-<br /> | Yuly Chamorro Mena || Groningen || Tuesday, March-19-2024 || 11:00 || HG01.029 || <br /> |-<br /> | 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<br /> |-<br /> | Etienne Walraven || TCC || Tuesday, February-20-2024 || 11:00 || HG01.029 || Rotational Repulsion: Rotational state dependence of interactions between polar molecules<br /> |-<br /> | Hashem Jabor || TCC || Tuesday, February-13-2024 || 11:00 || HG00.308 || <br /> |-<br /> | Sasha Kiuberis || TCC || Tuesday, February-06-2024 || 11:00 || HG00.308 || <br /> |-<br /> | Joseph Salaris || TCC || Tuesday, December-12-2023 || 11:00 || Mercator 3, 03.057 || ERS Ice Age modeling project<br /> |-<br /> | Zeno van den Heuvel || TCC || Tuesday, December-05-2023 || 11:00 || Mercator 3, 03.057 || <br /> |-<br /> | Kevin Pérez || TCC || Tuesday, November-21-2023 || 11:00 || Mercator 3, 03.057 || <br /> |-<br /> | Nikhila Chandran || TCC || Tuesday, November-14-2023 || 11:00 || Mercator 3, 03.057 || Comprehensive calculation of collision induced absorption spectra for HITRAN database<br /> |-<br /> | Tobias Dijkhuis || TCC || Tuesday, November-07-2023 || 11:00 || Mercator 3, 03.057 || <br /> |-<br /> | Dian Schrauwen || TCC || Tuesday, October-31-2023 || 11:00 || Mercator 3, 03.057 || <br /> |-<br /> | Dipanshu Kumar || TCC || Tuesday, October-24-2023 || 11:00 || Mercator 3, 03.057 || Revealing the unique role of water in the formation of benzothiazoles<br /> |-<br /> | Marijn Man || TCC || Tuesday, October-03-2023 || 11:00 || Mercator 3, 03.057 || <br /> |-<br /> | Tom Speelman || TCC || Tuesday, July-04-2023 || 11:00 || HG00.506 || Double-edged approach to Ab Initio Solid-state NMR Shieldings<br /> |-<br /> | Dian Schrauwen || TCC || Tuesday, June-20-2023 || 11:00 || HG00.506 || On-resonance infrared irradiation of interstellar ice analogues<br /> |-<br /> | Gerrit C. Groenenboom || TCC || Tuesday, June-13-2023 || 11:00 || HG00.506 || Diabatic states for CCH&lt;sup&gt;+&lt;/sup&gt;<br /> |-<br /> | Kevin Perez Alvarez || Groningen || MONDAY, June-12-2023 || 13:30 || HG02.032 || Radiative Association of Diatomic Molecules: in the Interstellar Medium<br /> |-<br /> | Roel van de Ven || TCC || Tuesday, June-06-2023 || 11:00 || HG00.506 || Building blocks for accelerating conformational search using vibrational spectra<br /> |-<br /> | Joseph Salaris || TCC || Tuesday, May-30-2023 || 11:00 || HG00.310 || Kinetic Monte Carlo (KMC) simulation of interstellar ice layers<br /> |-<br /> | 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<br /> |-<br /> | 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<br /> |-<br /> | Balakrishnan Naduvalath || University of Nevada || Monday, May-15-2023 || 11:00 || HG00.303 || Chemistry in the Extreme Quantum Regime<br /> |-<br /> | Laura Cattaneo || Max-Planck-Institut,Heidelberg || Thursday, May-11-2023 || 16:30 || HG00.310 || THz spectroscopy in thermotropic Liquid Crystals<br /> |-<br /> | Daniel Stuefer || TCC || Tuesday, May-9-2023 || 11:00 || HG00.506 ||<br /> |-<br /> | Etienne Walraven || TCC || Tuesday, April-11-2023 || 11:00 || HG00.506 || How to become the chosen one: Deterministic tweezer loading of ultracold molecules<br /> |-<br /> | Dipanshu Kumar || TCC || Tuesday, March-21-2023 || 11:00 || HG02.028 || Hybrid QM:QM methods for adsorption of ethanol in H-MFI<br /> |-<br /> | Jacqueline Zeitler || TCC || Tuesday, March-14-2023 || 11:00 || HG02.028 || tba<br /> |-<br /> | Kim Steenbakkers || TCC || Tuesday, March-7-2023 || 11:00 || HG02.028 || The rare-gas effect on Renner-Teller molecules<br /> |-<br /> | Tijs Karman || TCC || Tuesday, February-28-2023 || 11:00 || HG02.028 || Thermalization<br /> |-<br /> | Ad van der Avoird || TCC || Tuesday, February-14-2023 || 11:00 || HG02.028 || Rovibrational transition rates in molecular collisions for astrophysical modeling<br /> |-<br /> | Gilles de Wijs || TCC || Tuesday, February-07-2023 || 11:00 || HG02.028 || Progress report on GIPAW NMR shielding with spin-orbit<br /> |-<br /> | Aleksandra Kiuberis || Groningen || Thursday, December-08-2022 || 11:00 || Zoom || Theoretical study of exotic molecules<br /> |-<br /> | Dipanshu Kumar || TCC || Thursday, November-24-2022 || 11:00 || HG00.506 || Understanding the mechanism of water catalyzed reactions of 2-Methylbenzothiazole using metadynamics<br /> |-<br /> | Amjad Sharafeddien || TCC || Thursday, November-17-2022 || 11:00 || HG00.506 || Field control of molecular collisions<br /> |-<br /> | Ahmad Adam || Wuppertal || Thursday, November-10-2022 || 11:00 || zoom || The Internal Motion of a Free Radical: A Variational Approach<br /> |-<br /> | Nicolo' Villa || Polimi Milano || Thursday, November-03-2022 || 11:00 || HG00.506 || Modelling the adsorption of organic friction modifiers on steel surfaces<br /> |-<br /> | Roel van de Ven || TCC || Thursday, October-27-2022 || 11:00 || HG00.506 || Accelerating the conformational search by combining neural networks and vibrational spectroscopy<br /> |-<br /> | Kim Steenbakkers || FELIX+TCC || Thursday, October-20-2022 || 11:00 || HG00.506 || Probing covalent binding of noble gases: Proof of principle study with ArOH+<br /> |-<br /> | 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<br /> |-<br /> | Tom Speelman || TCC || Thursday, September-29-2022 || 11:00 || HG00.506 || Molecular Dynamics of CO2, H2O and H2 in Mg-MOF74<br /> |-<br /> | Marijn Man|| TCC || Thursday, September-1-2022 || 11:00 || HG03.085 and Zoom || Practice for CHAINS -- short talk<br /> |-<br /> | 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<br /> |-<br /> | Gilles A. de Wijs || TCC || Tuesday, July-05-2022 || 11:00 || HG02.053 and Zoom || Developments concerning NMR parameters: testing and application<br /> |-<br /> | Lele Fang || TCC || Tuesday, June-28-2022 || 11:00 || HG02.053 and Zoom || Investigation of anion mobility in YOH with computational first-principles methods<br /> |-<br /> | Daria Galimberti || TCC || Tuesday, June-21-2022 || 11:00 || HG03.085 and Zoom || Vibrational Circular Dichroism from DFT-MD simulations <br /> |-<br /> | 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<br /> |-<br /> | Dipanshu Kumar || TCC || Tuesday, June-07-2022 || 11:00 || HG03.085 and Zoom || Hybrid QM:QM methods for adsorption of ethanol in H-MFI<br /> |-<br /> | Prof. Gerrit Groenenboom || TCC || Tuesday, May-31-2022 || 11:00 || HG03.085 and Zoom || Computing intensities in Renner-Teller spectra<br /> |-<br /> | Pascal Vermeeren || VU || Tuesday, May-24-2022 || 11:00 || Zoom || Iminium Catalysis and the Story of Asynchronicity<br /> |-<br /> | Tijs Karman || TCC || Tuesday, May-10-2022 || 11:00 || HG03.085 and zoom || Improv<br /> |-<br /> | 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) <br /> |-<br /> | 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 <br /> |-<br /> | Gijs Schaftenaar || TCC || Tuesday, March-29-2022 || 11:00 || Zoom || tba <br /> |-<br /> | Erwan Privat || TCC || Tuesday, March-22-2022 || 11:00 || Zoom || tba <br /> |-<br /> | Marijn Man || TCC || Tuesday, March-8-2022 || 11:00 || Zoom || tba<br /> |-<br /> | Prof. Herma Cuppen || TCC || Tuesday, February-22-2022 || 11:00 || Zoom || tba <br /> |-<br /> | Alberto Pérez de Alba Ortíz || Utrecht || Tuesday, February-15-2022 || 11:00 || Zoom || Traversing the free-energy pathways of intricate biomolecular processes<br /> |-<br /> | Etienne Walraven || TCC || Tuesday, February-8-2022 || 11:00 || Zoom || Nuclear tunneling events in low-temperature glasses<br /> |-<br /> | Ad van der Avoird || TCC || Tuesday, February-1-2022 || 11:00 || Zoom || The ammonia dimer story<br /> |-<br /> | Bernadette Mohr || UvA || Tuesday, December-14-2021 || 11:00 || Zoom || Rational discovery of cardiolipin-selective small molecules by coarse-grained high-throughput simulations<br /> |-<br /> | Saba Ghasemlou || TCC || Tuesday, November-23-2021 || 11:00 || Zoom || tba<br /> |-<br /> | Maximilian Menger || Groningen || Tuesday, November-16-2021 || 11:00 || Zoom || Non-adiabatic Molecular Dynamics: A data-driven approach<br /> |-<br /> | Prof. Herma Cuppen || TCC || Tuesday, November-02-2021 || 11:00 || Zoom || Energy dissipation and restructuring in interstellar ice<br /> |-<br /> | Jesús Pérez Ríos || Fritz Haber || Tuesday, October-26-2021 || 11:00 || Zoom || Few-body processes in atom-ion hybrid systems<br /> |-<br /> | Dipanshu Kumar || TCC || Tuesday, October-19-2021 || 11:00 || Zoom || Energy transfer in formaldehyde-graphene collision<br /> |-<br /> | Alice Cuzzocrea || Twente || Tuesday, October-05-2021 || 11:00 || Zoom || Modeling photo-excitations with quantum Monte Carlo<br /> |-<br /> | Prof. Gerrit Groenenboom || TCC || Tuesday, September-28-2021 || 11:00 || Zoom || Anharmonic vibrations<br /> |-<br /> | 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<br /> |-<br /> | Flavio Siro Brigiano || VU Brussel || Tuesday, July-22-2021 || 11:00 || Zoom || Reactivity at aqueous interfaces by enhanced sampling MD simulations<br /> |-<br /> | MSc Saba Ghasemlou || TCC || Tuesday, July-13-2021 || 11:00 || Zoom || Simulation of the phase transition in DL-methionine<br /> |-<br /> | 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<br /> |-<br /> | Fabian Berger || HU Berlin || Tuesday, June-29-2021 || 11:00 || Zoom || MD Simulations with Chemical Accuracy - Adsorption in Zeolites<br /> |-<br /> | Daria Galimberti || TCC || Tuesday, June-22-2021 || 11:00 || Zoom || Vibrational specrtra from MD simulations: strengths and weaknesses<br /> |-<br /> | Lieke Geessinck || TCC || Tuesday, June-15-2021 || 11:00 || Zoom || Potential energy surfaces of the tagged Renner Teller ion C&lt;sub&gt;2&lt;/sub&gt;H&lt;sup&gt;+&lt;/sup&gt;<br /> |- <br /> | Mattew D. Frye || Durham University || Tuesday, June-08-2021 || 11:00 || Zoom || tba<br /> |-<br /> | Prof. Herma Cuppen || TCC || Tuesday, June-01-2021 || 11:00 || Zoom || tba<br /> |-<br /> | MSc Kim Steenbakkers || FELIX+TCC || Tuesday, May-25-2021 || 11:00 || Zoom || Elucidation of Renner-Teller and spin-orbit splitting patterns for Ne-C&lt;sub&gt;2&lt;/sub&gt;H&lt;sup&gt;+&lt;/sup&gt; weakly bound complex<br /> |-<br /> |}<br /> <br /> == History, 2011-2016 ==<br /> [http://www.theochem.ru.nl/meeting.html Meetings 2011-2016]</div>

Dewijs https://wiki.theochem.ru.nl/index.php?title=Groupmeeting&diff=446 2025-09-10T11:05:24Z

<p>Dewijs: </p> <hr /> <div>== Schedule ==<br /> <br /> 12.30 -- 13.15 on Mondays<br /> <br /> * HG00.065, 15 sep Hanwei Yang<br /> * HG00.065, 29 sep Vacant<br /> * HG00.065, 13 oct Vacant<br /> * HG00.065, 27 oct Hubert Jozwiak<br /> * HG01.029, 10 nov Joseph Salaris<br /> * HG , 17 nov Tom Speelman<br /> * HG01.029, 24 nov Roel van de Ven<br /> * HG01.029, 8 dec Nikhila Chandran<br /> <br /> == Group meeting schedule Theoretical and Computational Chemistry ==<br /> <br /> {| class=&quot;wikitable&quot;<br /> ! Name !! from !! date !! time !! location || title<br /> |-<br /> | Jelena Boskovic || TCC || Monday, May-26-2025 || 12:30 || HG01.029 || Uncovering Non-LTE Processes in Star- and Planet-Forming Regions: Calculating CO₂-He Rovibrational Rates<br /> |-<br /> | Etienne Walraven || TCC || Monday, May-12-2025 || 12:30 || HG01.029 || Dipole-dipole: the spin-off -- Hyperfine van der Waals repulsion between open-shell polar molecules<br /> |-<br /> | Saba Ghasemlou || TCC || Tuesday, Apr-29-2025 || 11:00 || HG01.029 ||<br /> |-<br /> | Kevin Perez || TCC || Monday, Apr-28-2025 || 12:30 || HG01.029 ||<br /> |-<br /> | Carlo Saporiti || Milan || Tuesday, Apr-22-2025 || 12:30 || HG01.029 ||<br /> |- <br /> | Kang Feng || Southern University of Science and Technology, China || Thursday, April-17-2025 || 14:00 || Online || Constructing Initial Wave Packets for Low Collision Energies in a Time-Dependent Method for Elastic and Inelastic Scattering<br /> |-<br /> | Ad van der Avoird || TCC || Monday, Mar-31-2025 || 12:30 || HG01.029 || Quantum tunneling in Van der Waals and hydrogen bonded dimers<br /> |-<br /> | Tom Speelman || TCC || Monday, Mar-24-2025 || 12:30 || HG01.029 || <br /> |-<br /> | Hanwei Yang || Peking University || Monday, Mar-17-2025 || 10:00 || Zoom || <br /> |-<br /> | Roel van de Ven || TCC || Monday, Mar-10-2025 || 12:30 || HG01.029 || Finding a needle in a needlestack: Leveraging vibrational spectra and machine learning to guide conformational search<br /> |-<br /> | Dipanshu Kumar || TCC || Monday, Feb-24-2025 || 12:30 || HG01.029 || Computational route for early detection of hemoglobin disorders<br /> |-<br /> | Jan Meisner || HHU Dusseldorf || Tuesday, Feb-18-2025 || 14:30 || Mercator ||<br /> |-<br /> | Joseph Salaris || TCC || Monday, Feb-10-2025 || 12:30 || HG01.029 || Astrochemical Kinetic Monte Carlo Modeling of Ammonium Salts<br /> |-<br /> | Nikhila Chandran || TCC || Monday, Feb-03-2025 || 12:30 || HG01.029 ||<br /> |-<br /> | Herma Cuppen || TCC || Monday, Jan-27-2025 || 12:30 || HG01.029 ||<br /> |-<br /> | Tom Speelman || TCC || Monday, Dec-09-2024 || 12:30 || HG00.308 || <br /> |-<br /> | Dipanshu Kumar || TCC || Tuesday, Nov-26-2024 || 12:30 || HG00.308 || Practice for CHAINS -- Adsorption of ethanol in H-ZSM-5<br /> |-<br /> | Thomas thevenet || Sorbonne || Tuesday, Nov-26-2024 || 12:30 || HG00.308 || Super Acid Chemistry in Icy Giants' Interiors<br /> |-<br /> | Hubert Jozwiak || Torun || Monday, Nov-18-2024 || 12:45 || HG00.308 || Collisions of simple molecules for fundamental studies<br /> |-<br /> | Carlo Saporiti || Milan || Monday, Nov-11-2024 || 12:45 || HG00.308 ||<br /> |-<br /> | Hannes Jónsson || Iceland || Tuesday, Nov-05-2024 || 13:30 || Mercator 3 ||<br /> |-<br /> | Etienne Walraven || TCC || Monday, Sep-30-2024 || 12:45 || HG00.308 || Colliding Ammonia: a dipole-dipole story, Or is it...?<br /> |-<br /> | Gilles de Wijs || TCC || Monday, Sep-23-2024 || 12:45 || HG00.308 || <br /> |-<br /> | Nikhila Chandran || TCC || Monday, Sep-16-2024 || 12:45 || HG00.308 || Collision induced absorption spectra for interacting pairs of heteroatoms​<br /> |-<br /> | 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<br /> |-<br /> | Tobias Dijkhuis || TCC || Thursday, July-04-2024 || 11:00 || HG || Accurate and Efficient Crystal Structure Prediction using Bayesian Optimization<br /> |-<br /> | Gilles de Wijs || TCC || Thursday, June-27-2024 || 11:00 || HG01.029 || <br /> |-<br /> | Dipanshu Kumar || TCC || Thursday, June-20-2024 || 11:00 || HG01.029 || The fate of the hesitating proton: Ethanol Adsorption in H-MFI <br /> |-<br /> | Ad van der Avoird || TCC || Thursday, June-13-2024 || 11:00 || HG01.029 || Para-ortho H2 conversion by collisions with O2 and NO <br /> |-<br /> | Joseph Salaris || TCC || Thursday, June-06-2024 || 11:00 || HG00.065 || Project update: development of grid KMC model <br /> |-<br /> | Jesse Voorhorst || Deventer || Thursday, May-23-2024 || 11:00 || HG00.065 || <br /> |-<br /> | Tom Speelman || TCC || Thursday, May-16-2024 || 11:00 || HG00.065 || Spin-Orbit Coupled Calculation of NMR Shieldings<br /> |-<br /> | Marlene Bosquez || Budapest || Thursday, April-25-2024 || 11:00 || HG00.065 || Raman spectroscopy of thymine and uracil<br /> |-<br /> | Tijs Karman || RU || Thursday, April-18-2024 || 11:00 || HG00.304 || BEC of dipolar molecules<br /> |-<br /> | Jasper v/d Kraats || TU/e || Thursday, April-11-2024 || 11:00 || HG00.304 || Non-equilibrium correlation dynamics in the unitary Bose gas<br /> |-<br /> | 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<br /> |-<br /> | Herma Cuppen || TCC || Tuesday, March-26-2024 || 11:00 || HG01.029 || <br /> |-<br /> | Yuly Chamorro Mena || Groningen || Tuesday, March-19-2024 || 11:00 || HG01.029 || <br /> |-<br /> | 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<br /> |-<br /> | Etienne Walraven || TCC || Tuesday, February-20-2024 || 11:00 || HG01.029 || Rotational Repulsion: Rotational state dependence of interactions between polar molecules<br /> |-<br /> | Hashem Jabor || TCC || Tuesday, February-13-2024 || 11:00 || HG00.308 || <br /> |-<br /> | Sasha Kiuberis || TCC || Tuesday, February-06-2024 || 11:00 || HG00.308 || <br /> |-<br /> | Joseph Salaris || TCC || Tuesday, December-12-2023 || 11:00 || Mercator 3, 03.057 || ERS Ice Age modeling project<br /> |-<br /> | Zeno van den Heuvel || TCC || Tuesday, December-05-2023 || 11:00 || Mercator 3, 03.057 || <br /> |-<br /> | Kevin Pérez || TCC || Tuesday, November-21-2023 || 11:00 || Mercator 3, 03.057 || <br /> |-<br /> | Nikhila Chandran || TCC || Tuesday, November-14-2023 || 11:00 || Mercator 3, 03.057 || Comprehensive calculation of collision induced absorption spectra for HITRAN database<br /> |-<br /> | Tobias Dijkhuis || TCC || Tuesday, November-07-2023 || 11:00 || Mercator 3, 03.057 || <br /> |-<br /> | Dian Schrauwen || TCC || Tuesday, October-31-2023 || 11:00 || Mercator 3, 03.057 || <br /> |-<br /> | Dipanshu Kumar || TCC || Tuesday, October-24-2023 || 11:00 || Mercator 3, 03.057 || Revealing the unique role of water in the formation of benzothiazoles<br /> |-<br /> | Marijn Man || TCC || Tuesday, October-03-2023 || 11:00 || Mercator 3, 03.057 || <br /> |-<br /> | Tom Speelman || TCC || Tuesday, July-04-2023 || 11:00 || HG00.506 || Double-edged approach to Ab Initio Solid-state NMR Shieldings<br /> |-<br /> | Dian Schrauwen || TCC || Tuesday, June-20-2023 || 11:00 || HG00.506 || On-resonance infrared irradiation of interstellar ice analogues<br /> |-<br /> | Gerrit C. Groenenboom || TCC || Tuesday, June-13-2023 || 11:00 || HG00.506 || Diabatic states for CCH&lt;sup&gt;+&lt;/sup&gt;<br /> |-<br /> | Kevin Perez Alvarez || Groningen || MONDAY, June-12-2023 || 13:30 || HG02.032 || Radiative Association of Diatomic Molecules: in the Interstellar Medium<br /> |-<br /> | Roel van de Ven || TCC || Tuesday, June-06-2023 || 11:00 || HG00.506 || Building blocks for accelerating conformational search using vibrational spectra<br /> |-<br /> | Joseph Salaris || TCC || Tuesday, May-30-2023 || 11:00 || HG00.310 || Kinetic Monte Carlo (KMC) simulation of interstellar ice layers<br /> |-<br /> | 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<br /> |-<br /> | 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<br /> |-<br /> | Balakrishnan Naduvalath || University of Nevada || Monday, May-15-2023 || 11:00 || HG00.303 || Chemistry in the Extreme Quantum Regime<br /> |-<br /> | Laura Cattaneo || Max-Planck-Institut,Heidelberg || Thursday, May-11-2023 || 16:30 || HG00.310 || THz spectroscopy in thermotropic Liquid Crystals<br /> |-<br /> | Daniel Stuefer || TCC || Tuesday, May-9-2023 || 11:00 || HG00.506 ||<br /> |-<br /> | Etienne Walraven || TCC || Tuesday, April-11-2023 || 11:00 || HG00.506 || How to become the chosen one: Deterministic tweezer loading of ultracold molecules<br /> |-<br /> | Dipanshu Kumar || TCC || Tuesday, March-21-2023 || 11:00 || HG02.028 || Hybrid QM:QM methods for adsorption of ethanol in H-MFI<br /> |-<br /> | Jacqueline Zeitler || TCC || Tuesday, March-14-2023 || 11:00 || HG02.028 || tba<br /> |-<br /> | Kim Steenbakkers || TCC || Tuesday, March-7-2023 || 11:00 || HG02.028 || The rare-gas effect on Renner-Teller molecules<br /> |-<br /> | Tijs Karman || TCC || Tuesday, February-28-2023 || 11:00 || HG02.028 || Thermalization<br /> |-<br /> | Ad van der Avoird || TCC || Tuesday, February-14-2023 || 11:00 || HG02.028 || Rovibrational transition rates in molecular collisions for astrophysical modeling<br /> |-<br /> | Gilles de Wijs || TCC || Tuesday, February-07-2023 || 11:00 || HG02.028 || Progress report on GIPAW NMR shielding with spin-orbit<br /> |-<br /> | Aleksandra Kiuberis || Groningen || Thursday, December-08-2022 || 11:00 || Zoom || Theoretical study of exotic molecules<br /> |-<br /> | Dipanshu Kumar || TCC || Thursday, November-24-2022 || 11:00 || HG00.506 || Understanding the mechanism of water catalyzed reactions of 2-Methylbenzothiazole using metadynamics<br /> |-<br /> | Amjad Sharafeddien || TCC || Thursday, November-17-2022 || 11:00 || HG00.506 || Field control of molecular collisions<br /> |-<br /> | Ahmad Adam || Wuppertal || Thursday, November-10-2022 || 11:00 || zoom || The Internal Motion of a Free Radical: A Variational Approach<br /> |-<br /> | Nicolo' Villa || Polimi Milano || Thursday, November-03-2022 || 11:00 || HG00.506 || Modelling the adsorption of organic friction modifiers on steel surfaces<br /> |-<br /> | Roel van de Ven || TCC || Thursday, October-27-2022 || 11:00 || HG00.506 || Accelerating the conformational search by combining neural networks and vibrational spectroscopy<br /> |-<br /> | Kim Steenbakkers || FELIX+TCC || Thursday, October-20-2022 || 11:00 || HG00.506 || Probing covalent binding of noble gases: Proof of principle study with ArOH+<br /> |-<br /> | 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<br /> |-<br /> | Tom Speelman || TCC || Thursday, September-29-2022 || 11:00 || HG00.506 || Molecular Dynamics of CO2, H2O and H2 in Mg-MOF74<br /> |-<br /> | Marijn Man|| TCC || Thursday, September-1-2022 || 11:00 || HG03.085 and Zoom || Practice for CHAINS -- short talk<br /> |-<br /> | 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<br /> |-<br /> | Gilles A. de Wijs || TCC || Tuesday, July-05-2022 || 11:00 || HG02.053 and Zoom || Developments concerning NMR parameters: testing and application<br /> |-<br /> | Lele Fang || TCC || Tuesday, June-28-2022 || 11:00 || HG02.053 and Zoom || Investigation of anion mobility in YOH with computational first-principles methods<br /> |-<br /> | Daria Galimberti || TCC || Tuesday, June-21-2022 || 11:00 || HG03.085 and Zoom || Vibrational Circular Dichroism from DFT-MD simulations <br /> |-<br /> | 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<br /> |-<br /> | Dipanshu Kumar || TCC || Tuesday, June-07-2022 || 11:00 || HG03.085 and Zoom || Hybrid QM:QM methods for adsorption of ethanol in H-MFI<br /> |-<br /> | Prof. Gerrit Groenenboom || TCC || Tuesday, May-31-2022 || 11:00 || HG03.085 and Zoom || Computing intensities in Renner-Teller spectra<br /> |-<br /> | Pascal Vermeeren || VU || Tuesday, May-24-2022 || 11:00 || Zoom || Iminium Catalysis and the Story of Asynchronicity<br /> |-<br /> | Tijs Karman || TCC || Tuesday, May-10-2022 || 11:00 || HG03.085 and zoom || Improv<br /> |-<br /> | 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) <br /> |-<br /> | 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 <br /> |-<br /> | Gijs Schaftenaar || TCC || Tuesday, March-29-2022 || 11:00 || Zoom || tba <br /> |-<br /> | Erwan Privat || TCC || Tuesday, March-22-2022 || 11:00 || Zoom || tba <br /> |-<br /> | Marijn Man || TCC || Tuesday, March-8-2022 || 11:00 || Zoom || tba<br /> |-<br /> | Prof. Herma Cuppen || TCC || Tuesday, February-22-2022 || 11:00 || Zoom || tba <br /> |-<br /> | Alberto Pérez de Alba Ortíz || Utrecht || Tuesday, February-15-2022 || 11:00 || Zoom || Traversing the free-energy pathways of intricate biomolecular processes<br /> |-<br /> | Etienne Walraven || TCC || Tuesday, February-8-2022 || 11:00 || Zoom || Nuclear tunneling events in low-temperature glasses<br /> |-<br /> | Ad van der Avoird || TCC || Tuesday, February-1-2022 || 11:00 || Zoom || The ammonia dimer story<br /> |-<br /> | Bernadette Mohr || UvA || Tuesday, December-14-2021 || 11:00 || Zoom || Rational discovery of cardiolipin-selective small molecules by coarse-grained high-throughput simulations<br /> |-<br /> | Saba Ghasemlou || TCC || Tuesday, November-23-2021 || 11:00 || Zoom || tba<br /> |-<br /> | Maximilian Menger || Groningen || Tuesday, November-16-2021 || 11:00 || Zoom || Non-adiabatic Molecular Dynamics: A data-driven approach<br /> |-<br /> | Prof. Herma Cuppen || TCC || Tuesday, November-02-2021 || 11:00 || Zoom || Energy dissipation and restructuring in interstellar ice<br /> |-<br /> | Jesús Pérez Ríos || Fritz Haber || Tuesday, October-26-2021 || 11:00 || Zoom || Few-body processes in atom-ion hybrid systems<br /> |-<br /> | Dipanshu Kumar || TCC || Tuesday, October-19-2021 || 11:00 || Zoom || Energy transfer in formaldehyde-graphene collision<br /> |-<br /> | Alice Cuzzocrea || Twente || Tuesday, October-05-2021 || 11:00 || Zoom || Modeling photo-excitations with quantum Monte Carlo<br /> |-<br /> | Prof. Gerrit Groenenboom || TCC || Tuesday, September-28-2021 || 11:00 || Zoom || Anharmonic vibrations<br /> |-<br /> | 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<br /> |-<br /> | Flavio Siro Brigiano || VU Brussel || Tuesday, July-22-2021 || 11:00 || Zoom || Reactivity at aqueous interfaces by enhanced sampling MD simulations<br /> |-<br /> | MSc Saba Ghasemlou || TCC || Tuesday, July-13-2021 || 11:00 || Zoom || Simulation of the phase transition in DL-methionine<br /> |-<br /> | 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<br /> |-<br /> | Fabian Berger || HU Berlin || Tuesday, June-29-2021 || 11:00 || Zoom || MD Simulations with Chemical Accuracy - Adsorption in Zeolites<br /> |-<br /> | Daria Galimberti || TCC || Tuesday, June-22-2021 || 11:00 || Zoom || Vibrational specrtra from MD simulations: strengths and weaknesses<br /> |-<br /> | Lieke Geessinck || TCC || Tuesday, June-15-2021 || 11:00 || Zoom || Potential energy surfaces of the tagged Renner Teller ion C&lt;sub&gt;2&lt;/sub&gt;H&lt;sup&gt;+&lt;/sup&gt;<br /> |- <br /> | Mattew D. Frye || Durham University || Tuesday, June-08-2021 || 11:00 || Zoom || tba<br /> |-<br /> | Prof. Herma Cuppen || TCC || Tuesday, June-01-2021 || 11:00 || Zoom || tba<br /> |-<br /> | MSc Kim Steenbakkers || FELIX+TCC || Tuesday, May-25-2021 || 11:00 || Zoom || Elucidation of Renner-Teller and spin-orbit splitting patterns for Ne-C&lt;sub&gt;2&lt;/sub&gt;H&lt;sup&gt;+&lt;/sup&gt; weakly bound complex<br /> |-<br /> |}<br /> <br /> == History, 2011-2016 ==<br /> [http://www.theochem.ru.nl/meeting.html Meetings 2011-2016]</div>

Dewijs https://wiki.theochem.ru.nl/index.php?title=Groupmeeting&diff=322 2024-10-07T09:17:14Z

<p>Dewijs: </p> <hr /> <div>== Schedule ==<br /> <br /> 12.45 -- 13.30 on Mondays<br /> <br /> * HG00.308, 16 Sep, Nikhila Chandran<br /> * HG00.308, 23 Sep, Gilles de Wijs<br /> * HG00.308, 30 Sep, Etienne Walraven<br /> * HG00.308, 07 Oct, ''No talk'' &lt;!--Ama Agyemang--&gt;<br /> * HG00.308, 14 Oct, ''No talk - AMO Meeting''<br /> * HG00.308, 21 Oct, Kevin Perez<br /> * HG00.308, 28 Oct, Roel van de Ven<br /> * HG00.308, 04 Nov, Carlo, Milan<br /> * HG00.308, 11 Nov, Gerrit Groenenboom<br /> * HG00.308, 18 Nov, Dipanshu Kumar<br /> * HG00.308, 25 Nov, ''No talk - Han Sur Lesse''<br /> * HG00.308, 02 Dec, ''No talk - NWO Chains''<br /> * HG00.308, 09 Dec, Tom Speelman<br /> * HG00.308, 16 Dec, Joseph Salaris<br /> <br /> == Group meeting schedule Theoretical and Computational Chemistry ==<br /> <br /> {| class=&quot;wikitable&quot;<br /> ! Name !! from !! date !! time !! location || title<br /> |-<br /> | Gilles de Wijs || TCC || Monday, Sep-23-2024 || 12:45 || HG00.308 || <br /> |-<br /> | Nikhila Chandran || TCC || Monday, Sep-16-2024 || 12:45 || HG00.308 || Collision induced absorption spectra for interacting pairs of heteroatoms​<br /> |-<br /> | 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<br /> |-<br /> | Tobias Dijkhuis || TCC || Thursday, July-04-2024 || 11:00 || HG || Accurate and Efficient Crystal Structure Prediction using Bayesian Optimization<br /> |-<br /> | Gilles de Wijs || TCC || Thursday, June-27-2024 || 11:00 || HG01.029 || <br /> |-<br /> | Dipanshu Kumar || TCC || Thursday, June-20-2024 || 11:00 || HG01.029 || The fate of the hesitating proton: Ethanol Adsorption in H-MFI <br /> |-<br /> | Ad van der Avoird || TCC || Thursday, June-13-2024 || 11:00 || HG01.029 || Para-ortho H2 conversion by collisions with O2 and NO <br /> |-<br /> | Joseph Salaris || TCC || Thursday, June-06-2024 || 11:00 || HG00.065 || Project update: development of grid KMC model <br /> |-<br /> | Jesse Voorhorst || Deventer || Thursday, May-23-2024 || 11:00 || HG00.065 || <br /> |-<br /> | Tom Speelman || TCC || Thursday, May-16-2024 || 11:00 || HG00.065 || Spin-Orbit Coupled Calculation of NMR Shieldings<br /> |-<br /> | Marlene Bosquez || Budapest || Thursday, April-25-2024 || 11:00 || HG00.065 || Raman spectroscopy of thymine and uracil<br /> |-<br /> | Tijs Karman || RU || Thursday, April-18-2024 || 11:00 || HG00.304 || BEC of dipolar molecules<br /> |-<br /> | Jasper v/d Kraats || TU/e || Thursday, April-11-2024 || 11:00 || HG00.304 || Non-equilibrium correlation dynamics in the unitary Bose gas<br /> |-<br /> | 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<br /> |-<br /> | Herma Cuppen || TCC || Tuesday, March-26-2024 || 11:00 || HG01.029 || <br /> |-<br /> | Yuly Chamorro Mena || Groningen || Tuesday, March-19-2024 || 11:00 || HG01.029 || <br /> |-<br /> | 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<br /> |-<br /> | Etienne Walraven || TCC || Tuesday, February-20-2024 || 11:00 || HG01.029 || Rotational Repulsion: Rotational state dependence of interactions between polar molecules<br /> |-<br /> | Hashem Jabor || TCC || Tuesday, February-13-2024 || 11:00 || HG00.308 || <br /> |-<br /> | Sasha Kiuberis || TCC || Tuesday, February-06-2024 || 11:00 || HG00.308 || <br /> |-<br /> | Joseph Salaris || TCC || Tuesday, December-12-2023 || 11:00 || Mercator 3, 03.057 || ERS Ice Age modeling project<br /> |-<br /> | Zeno van den Heuvel || TCC || Tuesday, December-05-2023 || 11:00 || Mercator 3, 03.057 || <br /> |-<br /> | Kevin Pérez || TCC || Tuesday, November-21-2023 || 11:00 || Mercator 3, 03.057 || <br /> |-<br /> | Nikhila Chandran || TCC || Tuesday, November-14-2023 || 11:00 || Mercator 3, 03.057 || Comprehensive calculation of collision induced absorption spectra for HITRAN database<br /> |-<br /> | Tobias Dijkhuis || TCC || Tuesday, November-07-2023 || 11:00 || Mercator 3, 03.057 || <br /> |-<br /> | Dian Schrauwen || TCC || Tuesday, October-31-2023 || 11:00 || Mercator 3, 03.057 || <br /> |-<br /> | Dipanshu Kumar || TCC || Tuesday, October-24-2023 || 11:00 || Mercator 3, 03.057 || Revealing the unique role of water in the formation of benzothiazoles<br /> |-<br /> | Marijn Man || TCC || Tuesday, October-03-2023 || 11:00 || Mercator 3, 03.057 || <br /> |-<br /> | Tom Speelman || TCC || Tuesday, July-04-2023 || 11:00 || HG00.506 || Double-edged approach to Ab Initio Solid-state NMR Shieldings<br /> |-<br /> | Dian Schrauwen || TCC || Tuesday, June-20-2023 || 11:00 || HG00.506 || On-resonance infrared irradiation of interstellar ice analogues<br /> |-<br /> | Gerrit C. Groenenboom || TCC || Tuesday, June-13-2023 || 11:00 || HG00.506 || Diabatic states for CCH&lt;sup&gt;+&lt;/sup&gt;<br /> |-<br /> | Kevin Perez Alvarez || Groningen || MONDAY, June-12-2023 || 13:30 || HG02.032 || Radiative Association of Diatomic Molecules: in the Interstellar Medium<br /> |-<br /> | Roel van de Ven || TCC || Tuesday, June-06-2023 || 11:00 || HG00.506 || Building blocks for accelerating conformational search using vibrational spectra<br /> |-<br /> | Joseph Salaris || TCC || Tuesday, May-30-2023 || 11:00 || HG00.310 || Kinetic Monte Carlo (KMC) simulation of interstellar ice layers<br /> |-<br /> | 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<br /> |-<br /> | 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<br /> |-<br /> | Balakrishnan Naduvalath || University of Nevada || Monday, May-15-2023 || 11:00 || HG00.303 || Chemistry in the Extreme Quantum Regime<br /> |-<br /> | Laura Cattaneo || Max-Planck-Institut,Heidelberg || Thursday, May-11-2023 || 16:30 || HG00.310 || THz spectroscopy in thermotropic Liquid Crystals<br /> |-<br /> | Daniel Stuefer || TCC || Tuesday, May-9-2023 || 11:00 || HG00.506 ||<br /> |-<br /> | Etienne Walraven || TCC || Tuesday, April-11-2023 || 11:00 || HG00.506 || How to become the chosen one: Deterministic tweezer loading of ultracold molecules<br /> |-<br /> | Dipanshu Kumar || TCC || Tuesday, March-21-2023 || 11:00 || HG02.028 || Hybrid QM:QM methods for adsorption of ethanol in H-MFI<br /> |-<br /> | Jacqueline Zeitler || TCC || Tuesday, March-14-2023 || 11:00 || HG02.028 || tba<br /> |-<br /> | Kim Steenbakkers || TCC || Tuesday, March-7-2023 || 11:00 || HG02.028 || The rare-gas effect on Renner-Teller molecules<br /> |-<br /> | Tijs Karman || TCC || Tuesday, February-28-2023 || 11:00 || HG02.028 || Thermalization<br /> |-<br /> | Ad van der Avoird || TCC || Tuesday, February-14-2023 || 11:00 || HG02.028 || Rovibrational transition rates in molecular collisions for astrophysical modeling<br /> |-<br /> | Gilles de Wijs || TCC || Tuesday, February-07-2023 || 11:00 || HG02.028 || Progress report on GIPAW NMR shielding with spin-orbit<br /> |-<br /> | Aleksandra Kiuberis || Groningen || Thursday, December-08-2022 || 11:00 || Zoom || Theoretical study of exotic molecules<br /> |-<br /> | Dipanshu Kumar || TCC || Thursday, November-24-2022 || 11:00 || HG00.506 || Understanding the mechanism of water catalyzed reactions of 2-Methylbenzothiazole using metadynamics<br /> |-<br /> | Amjad Sharafeddien || TCC || Thursday, November-17-2022 || 11:00 || HG00.506 || Field control of molecular collisions<br /> |-<br /> | Ahmad Adam || Wuppertal || Thursday, November-10-2022 || 11:00 || zoom || The Internal Motion of a Free Radical: A Variational Approach<br /> |-<br /> | Nicolo' Villa || Polimi Milano || Thursday, November-03-2022 || 11:00 || HG00.506 || Modelling the adsorption of organic friction modifiers on steel surfaces<br /> |-<br /> | Roel van de Ven || TCC || Thursday, October-27-2022 || 11:00 || HG00.506 || Accelerating the conformational search by combining neural networks and vibrational spectroscopy<br /> |-<br /> | Kim Steenbakkers || FELIX+TCC || Thursday, October-20-2022 || 11:00 || HG00.506 || Probing covalent binding of noble gases: Proof of principle study with ArOH+<br /> |-<br /> | 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<br /> |-<br /> | Tom Speelman || TCC || Thursday, September-29-2022 || 11:00 || HG00.506 || Molecular Dynamics of CO2, H2O and H2 in Mg-MOF74<br /> |-<br /> | Marijn Man|| TCC || Thursday, September-1-2022 || 11:00 || HG03.085 and Zoom || Practice for CHAINS -- short talk<br /> |-<br /> | 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<br /> |-<br /> | Gilles A. de Wijs || TCC || Tuesday, July-05-2022 || 11:00 || HG02.053 and Zoom || Developments concerning NMR parameters: testing and application<br /> |-<br /> | Lele Fang || TCC || Tuesday, June-28-2022 || 11:00 || HG02.053 and Zoom || Investigation of anion mobility in YOH with computational first-principles methods<br /> |-<br /> | Daria Galimberti || TCC || Tuesday, June-21-2022 || 11:00 || HG03.085 and Zoom || Vibrational Circular Dichroism from DFT-MD simulations <br /> |-<br /> | 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<br /> |-<br /> | Dipanshu Kumar || TCC || Tuesday, June-07-2022 || 11:00 || HG03.085 and Zoom || Hybrid QM:QM methods for adsorption of ethanol in H-MFI<br /> |-<br /> | Prof. Gerrit Groenenboom || TCC || Tuesday, May-31-2022 || 11:00 || HG03.085 and Zoom || Computing intensities in Renner-Teller spectra<br /> |-<br /> | Pascal Vermeeren || VU || Tuesday, May-24-2022 || 11:00 || Zoom || Iminium Catalysis and the Story of Asynchronicity<br /> |-<br /> | Tijs Karman || TCC || Tuesday, May-10-2022 || 11:00 || HG03.085 and zoom || Improv<br /> |-<br /> | 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) <br /> |-<br /> | 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 <br /> |-<br /> | Gijs Schaftenaar || TCC || Tuesday, March-29-2022 || 11:00 || Zoom || tba <br /> |-<br /> | Erwan Privat || TCC || Tuesday, March-22-2022 || 11:00 || Zoom || tba <br /> |-<br /> | Marijn Man || TCC || Tuesday, March-8-2022 || 11:00 || Zoom || tba<br /> |-<br /> | Prof. Herma Cuppen || TCC || Tuesday, February-22-2022 || 11:00 || Zoom || tba <br /> |-<br /> | Alberto Pérez de Alba Ortíz || Utrecht || Tuesday, February-15-2022 || 11:00 || Zoom || Traversing the free-energy pathways of intricate biomolecular processes<br /> |-<br /> | Etienne Walraven || TCC || Tuesday, February-8-2022 || 11:00 || Zoom || Nuclear tunneling events in low-temperature glasses<br /> |-<br /> | Ad van der Avoird || TCC || Tuesday, February-1-2022 || 11:00 || Zoom || The ammonia dimer story<br /> |-<br /> | Bernadette Mohr || UvA || Tuesday, December-14-2021 || 11:00 || Zoom || Rational discovery of cardiolipin-selective small molecules by coarse-grained high-throughput simulations<br /> |-<br /> | Saba Ghasemlou || TCC || Tuesday, November-23-2021 || 11:00 || Zoom || tba<br /> |-<br /> | Maximilian Menger || Groningen || Tuesday, November-16-2021 || 11:00 || Zoom || Non-adiabatic Molecular Dynamics: A data-driven approach<br /> |-<br /> | Prof. Herma Cuppen || TCC || Tuesday, November-02-2021 || 11:00 || Zoom || Energy dissipation and restructuring in interstellar ice<br /> |-<br /> | Jesús Pérez Ríos || Fritz Haber || Tuesday, October-26-2021 || 11:00 || Zoom || Few-body processes in atom-ion hybrid systems<br /> |-<br /> | Dipanshu Kumar || TCC || Tuesday, October-19-2021 || 11:00 || Zoom || Energy transfer in formaldehyde-graphene collision<br /> |-<br /> | Alice Cuzzocrea || Twente || Tuesday, October-05-2021 || 11:00 || Zoom || Modeling photo-excitations with quantum Monte Carlo<br /> |-<br /> | Prof. Gerrit Groenenboom || TCC || Tuesday, September-28-2021 || 11:00 || Zoom || Anharmonic vibrations<br /> |-<br /> | 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<br /> |-<br /> | Flavio Siro Brigiano || VU Brussel || Tuesday, July-22-2021 || 11:00 || Zoom || Reactivity at aqueous interfaces by enhanced sampling MD simulations<br /> |-<br /> | MSc Saba Ghasemlou || TCC || Tuesday, July-13-2021 || 11:00 || Zoom || Simulation of the phase transition in DL-methionine<br /> |-<br /> | 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<br /> |-<br /> | Fabian Berger || HU Berlin || Tuesday, June-29-2021 || 11:00 || Zoom || MD Simulations with Chemical Accuracy - Adsorption in Zeolites<br /> |-<br /> | Daria Galimberti || TCC || Tuesday, June-22-2021 || 11:00 || Zoom || Vibrational specrtra from MD simulations: strengths and weaknesses<br /> |-<br /> | Lieke Geessinck || TCC || Tuesday, June-15-2021 || 11:00 || Zoom || Potential energy surfaces of the tagged Renner Teller ion C&lt;sub&gt;2&lt;/sub&gt;H&lt;sup&gt;+&lt;/sup&gt;<br /> |- <br /> | Mattew D. Frye || Durham University || Tuesday, June-08-2021 || 11:00 || Zoom || tba<br /> |-<br /> | Prof. Herma Cuppen || TCC || Tuesday, June-01-2021 || 11:00 || Zoom || tba<br /> |-<br /> | MSc Kim Steenbakkers || FELIX+TCC || Tuesday, May-25-2021 || 11:00 || Zoom || Elucidation of Renner-Teller and spin-orbit splitting patterns for Ne-C&lt;sub&gt;2&lt;/sub&gt;H&lt;sup&gt;+&lt;/sup&gt; weakly bound complex<br /> |-<br /> |}<br /> <br /> == History, 2011-2016 ==<br /> [http://www.theochem.ru.nl/meeting.html Meetings 2011-2016]</div>

Dewijs https://wiki.theochem.ru.nl/index.php?title=Groupmeeting&diff=250 2024-02-05T09:38:59Z

<p>Dewijs: /* Preliminary schedule, subject to change */</p> <hr /> <div>== Preliminary schedule, subject to change ==<br /> <br /> 11am -- 12noon<br /> <br /> * HG00.308, 6 feb, Sasha Kiuberis<br /> * HG00.308, 13 feb, Hashem Jabor<br /> * HG01.029, 20 feb, Etienne Walraven<br /> * HG01.029, 27 feb, External speaker<br /> * 5 mar, Roel van de Ven<br /> * 12 mar, Gerrit<br /> * 19 mar, Yuly Chamorro Mena (Groningen)<br /> * 26 mar, Herma<br /> * 2 apr, Tijs<br /> (Q4 starts; Time and weekday of the meeting may change)<br /> * 9 apr, External speaker<br /> * 16 apr, Etienne Walraven<br /> * 23 apr, Nikhila Chandran<br /> * 7 may, External speaker<br /> * 14 may, Tom Speelman<br /> * 21 may, Dipanshu Kumar<br /> * 28 may, External speaker<br /> * 4 jun, Joseph Salaris<br /> * 11 jun, Ad<br /> * 18 jun, External speaker<br /> * 25 jun, Gilles<br /> <br /> == Group meeting schedule Theoretical and Computational Chemistry ==<br /> <br /> {| class=&quot;wikitable&quot;<br /> ! Name !! from !! date !! time !! location || title<br /> |-<br /> | Joseph Salaris || TCC || Tuesday, December-12-2023 || 11:00 || Mercator 3, 03.057 || ERS Ice Age modeling project<br /> |-<br /> | Dipanshu Kumar || TCC || Tuesday, October-24-2023 || 11:00 || Mercator 3, 03.057 || Revealing the unique role of water in the formation of benzothiazoles<br /> |-<br /> | Tom Speelman || TCC || Tuesday, July-04-2023 || 11:00 || HG00.506 || Double-edged approach to Ab Initio Solid-state NMR Shieldings<br /> |-<br /> | Dian Schrauwen || TCC || Tuesday, June-20-2023 || 11:00 || HG00.506 || On-resonance infrared irradiation of interstellar ice analogues<br /> |-<br /> | Gerrit C. Groenenboom || TCC || Tuesday, June-13-2023 || 11:00 || HG00.506 || Diabatic states for CCH&lt;sup&gt;+&lt;/sup&gt;<br /> |-<br /> | Kevin Perez Alvarez || Groningen || MONDAY, June-12-2023 || 13:30 || HG02.032 || Radiative Association of Diatomic Molecules: in the Interstellar Medium<br /> |-<br /> | Roel van de Ven || TCC || Tuesday, June-06-2023 || 11:00 || HG00.506 || Building blocks for accelerating conformational search using vibrational spectra<br /> |-<br /> | Joseph Salaris || TCC || Tuesday, May-30-2023 || 11:00 || HG00.310 || Kinetic Monte Carlo (KMC) simulation of interstellar ice layers<br /> |-<br /> | 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<br /> |-<br /> | 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<br /> |-<br /> | Balakrishnan Naduvalath || University of Nevada || Monday, May-15-2023 || 11:00 || HG00.303 || Chemistry in the Extreme Quantum Regime<br /> |-<br /> | Laura Cattaneo || Max-Planck-Institut,Heidelberg || Thursday, May-11-2023 || 16:30 || HG00.310 || THz spectroscopy in thermotropic Liquid Crystals<br /> |-<br /> | Daniel Stuefer || TCC || Tuesday, May-9-2023 || 11:00 || HG00.506 ||<br /> |-<br /> | Etienne Walraven || TCC || Tuesday, April-11-2023 || 11:00 || HG00.506 || How to become the chosen one: Deterministic tweezer loading of ultracold molecules<br /> |-<br /> | Dipanshu Kumar || TCC || Tuesday, March-21-2023 || 11:00 || HG02.028 || Hybrid QM:QM methods for adsorption of ethanol in H-MFI<br /> |-<br /> | Jacqueline Zeitler || TCC || Tuesday, March-14-2023 || 11:00 || HG02.028 || tba<br /> |-<br /> | Kim Steenbakkers || TCC || Tuesday, March-7-2023 || 11:00 || HG02.028 || The rare-gas effect on Renner-Teller molecules<br /> |-<br /> | Tijs Karman || TCC || Tuesday, February-28-2023 || 11:00 || HG02.028 || Thermalization<br /> |-<br /> | Ad van der Avoird || TCC || Tuesday, February-14-2023 || 11:00 || HG02.028 || Rovibrational transition rates in molecular collisions for astrophysical modeling<br /> |-<br /> | Gilles de Wijs || TCC || Tuesday, February-07-2023 || 11:00 || HG02.028 || Progress report on GIPAW NMR shielding with spin-orbit<br /> |-<br /> | Aleksandra Kiuberis || Groningen || Thursday, December-08-2022 || 11:00 || Zoom || Theoretical study of exotic molecules<br /> |-<br /> | Dipanshu Kumar || TCC || Thursday, November-24-2022 || 11:00 || HG00.506 || Understanding the mechanism of water catalyzed reactions of 2-Methylbenzothiazole using metadynamics<br /> |-<br /> | Amjad Sharafeddien || TCC || Thursday, November-17-2022 || 11:00 || HG00.506 || Field control of molecular collisions<br /> |-<br /> | Ahmad Adam || Wuppertal || Thursday, November-10-2022 || 11:00 || zoom || The Internal Motion of a Free Radical: A Variational Approach<br /> |-<br /> | Nicolo' Villa || Polimi Milano || Thursday, November-03-2022 || 11:00 || HG00.506 || Modelling the adsorption of organic friction modifiers on steel surfaces<br /> |-<br /> | Roel van de Ven || TCC || Thursday, October-27-2022 || 11:00 || HG00.506 || Accelerating the conformational search by combining neural networks and vibrational spectroscopy<br /> |-<br /> | Kim Steenbakkers || FELIX+TCC || Thursday, October-20-2022 || 11:00 || HG00.506 || Probing covalent binding of noble gases: Proof of principle study with ArOH+<br /> |-<br /> | 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<br /> |-<br /> | Tom Speelman || TCC || Thursday, September-29-2022 || 11:00 || HG00.506 || Molecular Dynamics of CO2, H2O and H2 in Mg-MOF74<br /> |-<br /> | Marijn Man|| TCC || Thursday, September-1-2022 || 11:00 || HG03.085 and Zoom || Practice for CHAINS -- short talk<br /> |-<br /> | 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<br /> |-<br /> | Gilles A. de Wijs || TCC || Tuesday, July-05-2022 || 11:00 || HG02.053 and Zoom || Developments concerning NMR parameters: testing and application<br /> |-<br /> | Lele Fang || TCC || Tuesday, June-28-2022 || 11:00 || HG02.053 and Zoom || Investigation of anion mobility in YOH with computational first-principles methods<br /> |-<br /> | Daria Galimberti || TCC || Tuesday, June-21-2022 || 11:00 || HG03.085 and Zoom || Vibrational Circular Dichroism from DFT-MD simulations <br /> |-<br /> | 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<br /> |-<br /> | Dipanshu Kumar || TCC || Tuesday, June-07-2022 || 11:00 || HG03.085 and Zoom || Hybrid QM:QM methods for adsorption of ethanol in H-MFI<br /> |-<br /> | Prof. Gerrit Groenenboom || TCC || Tuesday, May-31-2022 || 11:00 || HG03.085 and Zoom || Computing intensities in Renner-Teller spectra<br /> |-<br /> | Pascal Vermeeren || VU || Tuesday, May-24-2022 || 11:00 || Zoom || Iminium Catalysis and the Story of Asynchronicity<br /> |-<br /> | Tijs Karman || TCC || Tuesday, May-10-2022 || 11:00 || HG03.085 and zoom || Improv<br /> |-<br /> | 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) <br /> |-<br /> | 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 <br /> |-<br /> | Gijs Schaftenaar || TCC || Tuesday, March-29-2022 || 11:00 || Zoom || tba <br /> |-<br /> | Erwan Privat || TCC || Tuesday, March-22-2022 || 11:00 || Zoom || tba <br /> |-<br /> | Marijn Man || TCC || Tuesday, March-8-2022 || 11:00 || Zoom || tba<br /> |-<br /> | Prof. Herma Cuppen || TCC || Tuesday, February-22-2022 || 11:00 || Zoom || tba <br /> |-<br /> | Alberto Pérez de Alba Ortíz || Utrecht || Tuesday, February-15-2022 || 11:00 || Zoom || Traversing the free-energy pathways of intricate biomolecular processes<br /> |-<br /> | Etienne Walraven || TCC || Tuesday, February-8-2022 || 11:00 || Zoom || Nuclear tunneling events in low-temperature glasses<br /> |-<br /> | Ad van der Avoird || TCC || Tuesday, February-1-2022 || 11:00 || Zoom || The ammonia dimer story<br /> |-<br /> | Bernadette Mohr || UvA || Tuesday, December-14-2021 || 11:00 || Zoom || Rational discovery of cardiolipin-selective small molecules by coarse-grained high-throughput simulations<br /> |-<br /> | Saba Ghasemlou || TCC || Tuesday, November-23-2021 || 11:00 || Zoom || tba<br /> |-<br /> | Maximilian Menger || Groningen || Tuesday, November-16-2021 || 11:00 || Zoom || Non-adiabatic Molecular Dynamics: A data-driven approach<br /> |-<br /> | Prof. Herma Cuppen || TCC || Tuesday, November-02-2021 || 11:00 || Zoom || Energy dissipation and restructuring in interstellar ice<br /> |-<br /> | Jesús Pérez Ríos || Fritz Haber || Tuesday, October-26-2021 || 11:00 || Zoom || Few-body processes in atom-ion hybrid systems<br /> |-<br /> | Dipanshu Kumar || TCC || Tuesday, October-19-2021 || 11:00 || Zoom || Energy transfer in formaldehyde-graphene collision<br /> |-<br /> | Alice Cuzzocrea || Twente || Tuesday, October-05-2021 || 11:00 || Zoom || Modeling photo-excitations with quantum Monte Carlo<br /> |-<br /> | Prof. Gerrit Groenenboom || TCC || Tuesday, September-28-2021 || 11:00 || Zoom || Anharmonic vibrations<br /> |-<br /> | 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<br /> |-<br /> | Flavio Siro Brigiano || VU Brussel || Tuesday, July-22-2021 || 11:00 || Zoom || Reactivity at aqueous interfaces by enhanced sampling MD simulations<br /> |-<br /> | MSc Saba Ghasemlou || TCC || Tuesday, July-13-2021 || 11:00 || Zoom || Simulation of the phase transition in DL-methionine<br /> |-<br /> | 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<br /> |-<br /> | Fabian Berger || HU Berlin || Tuesday, June-29-2021 || 11:00 || Zoom || MD Simulations with Chemical Accuracy - Adsorption in Zeolites<br /> |-<br /> | Daria Galimberti || TCC || Tuesday, June-22-2021 || 11:00 || Zoom || Vibrational specrtra from MD simulations: strengths and weaknesses<br /> |-<br /> | Lieke Geessinck || TCC || Tuesday, June-15-2021 || 11:00 || Zoom || Potential energy surfaces of the tagged Renner Teller ion C&lt;sub&gt;2&lt;/sub&gt;H&lt;sup&gt;+&lt;/sup&gt;<br /> |- <br /> | Mattew D. Frye || Durham University || Tuesday, June-08-2021 || 11:00 || Zoom || tba<br /> |-<br /> | Prof. Herma Cuppen || TCC || Tuesday, June-01-2021 || 11:00 || Zoom || tba<br /> |-<br /> | MSc Kim Steenbakkers || FELIX+TCC || Tuesday, May-25-2021 || 11:00 || Zoom || Elucidation of Renner-Teller and spin-orbit splitting patterns for Ne-C&lt;sub&gt;2&lt;/sub&gt;H&lt;sup&gt;+&lt;/sup&gt; weakly bound complex<br /> |-<br /> |}<br /> <br /> == History, 2011-2016 ==<br /> [http://www.theochem.ru.nl/meeting.html Meetings 2011-2016]</div>

Dewijs https://wiki.theochem.ru.nl/index.php?title=Groupmeeting&diff=235 2023-10-05T16:14:44Z

<p>Dewijs: /* Preliminary schedule, subject to change */</p> <hr /> <div>== Preliminary schedule, subject to change ==<br /> <br /> Mercator 3, 03.057 from 11:00-12:00<br /> <br /> * 3 oct, Marijn Man<br /> * 10 oct, AMO meeting Egmond<br /> * 17 oct, External speaker<br /> * 24 oct, Dipanshu Kumar <br /> * 31 oct, Dian Schrauwen<br /> * 7 nov, Tobias Dijkhuis<br /> * 14 nov, Nikhila Chandran<br /> * 21 nov, Kevin Perez<br /> * 28 nov, Yuly Chamorro Mena (Groningen)<br /> * 5 dec, Gilles<br /> * 12 dec, Joseph Salaris<br /> * 19 dec, External speaker<br /> <br /> == Group meeting schedule Theoretical and Computational Chemistry ==<br /> <br /> {| class=&quot;wikitable&quot;<br /> ! Name !! from !! date !! time !! location || title<br /> |-<br /> | Tom Speelman || TCC || Tuesday, July-04-2023 || 11:00 || HG00.506 || Double-edged approach to Ab Initio Solid-state NMR Shieldings<br /> |-<br /> | Dian Schrauwen || TCC || Tuesday, June-20-2023 || 11:00 || HG00.506 || On-resonance infrared irradiation of interstellar ice analogues<br /> |-<br /> | Gerrit C. Groenenboom || TCC || Tuesday, June-13-2023 || 11:00 || HG00.506 || Diabatic states for CCH&lt;sup&gt;+&lt;/sup&gt;<br /> |-<br /> | Kevin Perez Alvarez || Groningen || MONDAY, June-12-2023 || 13:30 || HG02.032 || Radiative Association of Diatomic Molecules: in the Interstellar Medium<br /> |-<br /> | Roel van de Ven || TCC || Tuesday, June-06-2023 || 11:00 || HG00.506 || Building blocks for accelerating conformational search using vibrational spectra<br /> |-<br /> | Joseph Salaris || TCC || Tuesday, May-30-2023 || 11:00 || HG00.310 || Kinetic Monte Carlo (KMC) simulation of interstellar ice layers<br /> |-<br /> | 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<br /> |-<br /> | 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<br /> |-<br /> | Balakrishnan Naduvalath || University of Nevada || Monday, May-15-2023 || 11:00 || HG00.303 || Chemistry in the Extreme Quantum Regime<br /> |-<br /> | Laura Cattaneo || Max-Planck-Institut,Heidelberg || Thursday, May-11-2023 || 16:30 || HG00.310 || THz spectroscopy in thermotropic Liquid Crystals<br /> |-<br /> | Daniel Stuefer || TCC || Tuesday, May-9-2023 || 11:00 || HG00.506 ||<br /> |-<br /> | Etienne Walraven || TCC || Tuesday, April-11-2023 || 11:00 || HG00.506 || How to become the chosen one: Deterministic tweezer loading of ultracold molecules<br /> |-<br /> | Dipanshu Kumar || TCC || Tuesday, March-21-2023 || 11:00 || HG02.028 || Hybrid QM:QM methods for adsorption of ethanol in H-MFI<br /> |-<br /> | Jacqueline Zeitler || TCC || Tuesday, March-14-2023 || 11:00 || HG02.028 || tba<br /> |-<br /> | Kim Steenbakkers || TCC || Tuesday, March-7-2023 || 11:00 || HG02.028 || The rare-gas effect on Renner-Teller molecules<br /> |-<br /> | Tijs Karman || TCC || Tuesday, February-28-2023 || 11:00 || HG02.028 || Thermalization<br /> |-<br /> | Ad van der Avoird || TCC || Tuesday, February-14-2023 || 11:00 || HG02.028 || Rovibrational transition rates in molecular collisions for astrophysical modeling<br /> |-<br /> | Gilles de Wijs || TCC || Tuesday, February-07-2023 || 11:00 || HG02.028 || Progress report on GIPAW NMR shielding with spin-orbit<br /> |-<br /> | Aleksandra Kiuberis || Groningen || Thursday, December-08-2022 || 11:00 || Zoom || Theoretical study of exotic molecules<br /> |-<br /> | Dipanshu Kumar || TCC || Thursday, November-24-2022 || 11:00 || HG00.506 || Understanding the mechanism of water catalyzed reactions of 2-Methylbenzothiazole using metadynamics<br /> |-<br /> | Amjad Sharafeddien || TCC || Thursday, November-17-2022 || 11:00 || HG00.506 || Field control of molecular collisions<br /> |-<br /> | Ahmad Adam || Wuppertal || Thursday, November-10-2022 || 11:00 || zoom || The Internal Motion of a Free Radical: A Variational Approach<br /> |-<br /> | Nicolo' Villa || Polimi Milano || Thursday, November-03-2022 || 11:00 || HG00.506 || Modelling the adsorption of organic friction modifiers on steel surfaces<br /> |-<br /> | Roel van de Ven || TCC || Thursday, October-27-2022 || 11:00 || HG00.506 || Accelerating the conformational search by combining neural networks and vibrational spectroscopy<br /> |-<br /> | Kim Steenbakkers || FELIX+TCC || Thursday, October-20-2022 || 11:00 || HG00.506 || Probing covalent binding of noble gases: Proof of principle study with ArOH+<br /> |-<br /> | 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<br /> |-<br /> | Tom Speelman || TCC || Thursday, September-29-2022 || 11:00 || HG00.506 || Molecular Dynamics of CO2, H2O and H2 in Mg-MOF74<br /> |-<br /> | Marijn Man|| TCC || Thursday, September-1-2022 || 11:00 || HG03.085 and Zoom || Practice for CHAINS -- short talk<br /> |-<br /> | 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<br /> |-<br /> | Gilles A. de Wijs || TCC || Tuesday, July-05-2022 || 11:00 || HG02.053 and Zoom || Developments concerning NMR parameters: testing and application<br /> |-<br /> | Lele Fang || TCC || Tuesday, June-28-2022 || 11:00 || HG02.053 and Zoom || Investigation of anion mobility in YOH with computational first-principles methods<br /> |-<br /> | Daria Galimberti || TCC || Tuesday, June-21-2022 || 11:00 || HG03.085 and Zoom || Vibrational Circular Dichroism from DFT-MD simulations <br /> |-<br /> | 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<br /> |-<br /> | Dipanshu Kumar || TCC || Tuesday, June-07-2022 || 11:00 || HG03.085 and Zoom || Hybrid QM:QM methods for adsorption of ethanol in H-MFI<br /> |-<br /> | Prof. Gerrit Groenenboom || TCC || Tuesday, May-31-2022 || 11:00 || HG03.085 and Zoom || Computing intensities in Renner-Teller spectra<br /> |-<br /> | Pascal Vermeeren || VU || Tuesday, May-24-2022 || 11:00 || Zoom || Iminium Catalysis and the Story of Asynchronicity<br /> |-<br /> | Tijs Karman || TCC || Tuesday, May-10-2022 || 11:00 || HG03.085 and zoom || Improv<br /> |-<br /> | 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) <br /> |-<br /> | 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 <br /> |-<br /> | Gijs Schaftenaar || TCC || Tuesday, March-29-2022 || 11:00 || Zoom || tba <br /> |-<br /> | Erwan Privat || TCC || Tuesday, March-22-2022 || 11:00 || Zoom || tba <br /> |-<br /> | Marijn Man || TCC || Tuesday, March-8-2022 || 11:00 || Zoom || tba<br /> |-<br /> | Prof. Herma Cuppen || TCC || Tuesday, February-22-2022 || 11:00 || Zoom || tba <br /> |-<br /> | Alberto Pérez de Alba Ortíz || Utrecht || Tuesday, February-15-2022 || 11:00 || Zoom || Traversing the free-energy pathways of intricate biomolecular processes<br /> |-<br /> | Etienne Walraven || TCC || Tuesday, February-8-2022 || 11:00 || Zoom || Nuclear tunneling events in low-temperature glasses<br /> |-<br /> | Ad van der Avoird || TCC || Tuesday, February-1-2022 || 11:00 || Zoom || The ammonia dimer story<br /> |-<br /> | Bernadette Mohr || UvA || Tuesday, December-14-2021 || 11:00 || Zoom || Rational discovery of cardiolipin-selective small molecules by coarse-grained high-throughput simulations<br /> |-<br /> | Saba Ghasemlou || TCC || Tuesday, November-23-2021 || 11:00 || Zoom || tba<br /> |-<br /> | Maximilian Menger || Groningen || Tuesday, November-16-2021 || 11:00 || Zoom || Non-adiabatic Molecular Dynamics: A data-driven approach<br /> |-<br /> | Prof. Herma Cuppen || TCC || Tuesday, November-02-2021 || 11:00 || Zoom || Energy dissipation and restructuring in interstellar ice<br /> |-<br /> | Jesús Pérez Ríos || Fritz Haber || Tuesday, October-26-2021 || 11:00 || Zoom || Few-body processes in atom-ion hybrid systems<br /> |-<br /> | Dipanshu Kumar || TCC || Tuesday, October-19-2021 || 11:00 || Zoom || Energy transfer in formaldehyde-graphene collision<br /> |-<br /> | Alice Cuzzocrea || Twente || Tuesday, October-05-2021 || 11:00 || Zoom || Modeling photo-excitations with quantum Monte Carlo<br /> |-<br /> | Prof. Gerrit Groenenboom || TCC || Tuesday, September-28-2021 || 11:00 || Zoom || Anharmonic vibrations<br /> |-<br /> | 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<br /> |-<br /> | Flavio Siro Brigiano || VU Brussel || Tuesday, July-22-2021 || 11:00 || Zoom || Reactivity at aqueous interfaces by enhanced sampling MD simulations<br /> |-<br /> | MSc Saba Ghasemlou || TCC || Tuesday, July-13-2021 || 11:00 || Zoom || Simulation of the phase transition in DL-methionine<br /> |-<br /> | 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<br /> |-<br /> | Fabian Berger || HU Berlin || Tuesday, June-29-2021 || 11:00 || Zoom || MD Simulations with Chemical Accuracy - Adsorption in Zeolites<br /> |-<br /> | Daria Galimberti || TCC || Tuesday, June-22-2021 || 11:00 || Zoom || Vibrational specrtra from MD simulations: strengths and weaknesses<br /> |-<br /> | Lieke Geessinck || TCC || Tuesday, June-15-2021 || 11:00 || Zoom || Potential energy surfaces of the tagged Renner Teller ion C&lt;sub&gt;2&lt;/sub&gt;H&lt;sup&gt;+&lt;/sup&gt;<br /> |- <br /> | Mattew D. Frye || Durham University || Tuesday, June-08-2021 || 11:00 || Zoom || tba<br /> |-<br /> | Prof. Herma Cuppen || TCC || Tuesday, June-01-2021 || 11:00 || Zoom || tba<br /> |-<br /> | MSc Kim Steenbakkers || FELIX+TCC || Tuesday, May-25-2021 || 11:00 || Zoom || Elucidation of Renner-Teller and spin-orbit splitting patterns for Ne-C&lt;sub&gt;2&lt;/sub&gt;H&lt;sup&gt;+&lt;/sup&gt; weakly bound complex<br /> |-<br /> |}<br /> <br /> == History, 2011-2016 ==<br /> [http://www.theochem.ru.nl/meeting.html Meetings 2011-2016]</div>

Dewijs https://wiki.theochem.ru.nl/index.php?title=Groupmeeting&diff=142 2022-06-07T16:17:28Z

<p>Dewijs: </p> <hr /> <div>== Group meeting schedule Theoretical and Computational Chemistry ==<br /> <br /> {| class=&quot;wikitable&quot;<br /> ! Name !! from !! date !! time !! location || title<br /> |-<br /> | 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<br /> |-<br /> | Dipanshu Kumar || TCC || Tuesday, June-07-2022 || 11:00 || HG03.085 and Zoom || Hybrid QM:QM methods for adsorption of ethanol in H-MFI<br /> |-<br /> | Prof. Gerrit Groenenboom || TCC || Tuesday, May-31-2022 || 11:00 || HG03.085 and Zoom || Computing intensities in Renner-Teller spectra<br /> |-<br /> | Pascal Vermeeren || VU || Tuesday, May-24-2022 || 11:00 || Zoom || Iminium Catalysis and the Story of Asynchronicity<br /> |-<br /> | Tijs Karman || TCC || Tuesday, May-10-2022 || 11:00 || HG03.085 and zoom || Improv<br /> |-<br /> | 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) <br /> |-<br /> | 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 <br /> |-<br /> | Gijs Schaftenaar || TCC || Tuesday, March-29-2022 || 11:00 || Zoom || tba <br /> |-<br /> | Erwan Privat || TCC || Tuesday, March-22-2022 || 11:00 || Zoom || tba <br /> |-<br /> | Marijn Man || TCC || Tuesday, March-8-2022 || 11:00 || Zoom || tba<br /> |-<br /> | Prof. Herma Cuppen || TCC || Tuesday, February-22-2022 || 11:00 || Zoom || tba <br /> |-<br /> | Alberto Pérez de Alba Ortíz || Utrecht || Tuesday, February-15-2022 || 11:00 || Zoom || Traversing the free-energy pathways of intricate biomolecular processes<br /> |-<br /> | Etienne Walraven || TCC || Tuesday, February-8-2022 || 11:00 || Zoom || Nuclear tunneling events in low-temperature glasses<br /> |-<br /> | Ad van der Avoird || TCC || Tuesday, February-1-2022 || 11:00 || Zoom || The ammonia dimer story<br /> |-<br /> | Bernadette Mohr || UvA || Tuesday, December-14-2021 || 11:00 || Zoom || Rational discovery of cardiolipin-selective small molecules by coarse-grained high-throughput simulations<br /> |-<br /> | Saba Ghasemlou || TCC || Tuesday, November-23-2021 || 11:00 || Zoom || tba<br /> |-<br /> | Maximilian Menger || Groningen || Tuesday, November-16-2021 || 11:00 || Zoom || Non-adiabatic Molecular Dynamics: A data-driven approach<br /> |-<br /> | Prof. Herma Cuppen || TCC || Tuesday, November-02-2021 || 11:00 || Zoom || Energy dissipation and restructuring in interstellar ice<br /> |-<br /> | Jesús Pérez Ríos || Fritz Haber || Tuesday, October-26-2021 || 11:00 || Zoom || Few-body processes in atom-ion hybrid systems<br /> |-<br /> | Dipanshu Kumar || TCC || Tuesday, October-19-2021 || 11:00 || Zoom || Energy transfer in formaldehyde-graphene collision<br /> |-<br /> | Alice Cuzzocrea || Twente || Tuesday, October-05-2021 || 11:00 || Zoom || Modeling photo-excitations with quantum Monte Carlo<br /> |-<br /> | Prof. Gerrit Groenenboom || TCC || Tuesday, September-28-2021 || 11:00 || Zoom || Anharmonic vibrations<br /> |-<br /> | 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<br /> |-<br /> | Flavio Siro Brigiano || VU Brussel || Tuesday, July-22-2021 || 11:00 || Zoom || Reactivity at aqueous interfaces by enhanced sampling MD simulations<br /> |-<br /> | MSc Saba Ghasemlou || TCC || Tuesday, July-13-2021 || 11:00 || Zoom || Simulation of the phase transition in DL-methionine<br /> |-<br /> | 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<br /> |-<br /> | Fabian Berger || HU Berlin || Tuesday, June-29-2021 || 11:00 || Zoom || MD Simulations with Chemical Accuracy - Adsorption in Zeolites<br /> |-<br /> | Daria Galimberti || TCC || Tuesday, June-22-2021 || 11:00 || Zoom || Vibrational specrtra from MD simulations: strengths and weaknesses<br /> |-<br /> | Lieke Geessinck || TCC || Tuesday, June-15-2021 || 11:00 || Zoom || Potential energy surfaces of the tagged Renner Teller ion C&lt;sub&gt;2&lt;/sub&gt;H&lt;sup&gt;+&lt;/sup&gt;<br /> |- <br /> | Mattew D. Frye || Durham University || Tuesday, June-08-2021 || 11:00 || Zoom || tba<br /> |-<br /> | Prof. Herma Cuppen || TCC || Tuesday, June-01-2021 || 11:00 || Zoom || tba<br /> |-<br /> | MSc Kim Steenbakkers || FELIX+TCC || Tuesday, May-25-2021 || 11:00 || Zoom || Elucidation of Renner-Teller and spin-orbit splitting patterns for Ne-C&lt;sub&gt;2&lt;/sub&gt;H&lt;sup&gt;+&lt;/sup&gt; weakly bound complex<br /> |-<br /> |}<br /> <br /> == Preliminary schedule, subject to change ==<br /> <br /> * 14 Jun Bas van Beek (VU)<br /> * 21 Jun Daria -- HG03.085<br /> * 28 Jun Lele -- HG02.053<br /> * 5 Jul Jop -- T.B.A.<br /> <br /> == History, 2011-2016 ==<br /> [http://www.theochem.ru.nl/meeting.html Meetings 2011-2016]</div>

Dewijs https://wiki.theochem.ru.nl/index.php?title=Main_Page&diff=139 2022-06-03T18:24:10Z

<p>Dewijs: /* Links to manuals of software used in our group */</p> <hr /> <div><br /> == Welcome to the wiki of the [https://www.theochem.ru.nl Theoretical and Computational Chemistry group] of [https://www.ru.nl/imm Institute of Molecules and Materials] of the [https://www.ru.nl Radboud University] ==<br /> <br /> The purpose of this wiki is:<br /> * to provide practical information to members of our group<br /> * to help new members, students, trainees, and guests get started<br /> * to provide an entry point to find software and data from our group that is freely available<br /> <br /> To everyone in our group: feel free to login using your faculty of science account and add information that you wish you had when you started in our group.<br /> <br /> For questions: contact [https://www.theochem.ru.nl/~hcuppen Prof. Herma Cuppen] and [https://www.theochem.ru.nl/~gerritg Prof. Gerrit C. Groenenboom]<br /> <br /> == Group meeting schedule ==<br /> [https://wiki.theochem.ru.nl/Groupmeeting Group meeting schedule theoretical chemistry]<br /> <br /> == Practical hints for computer-related issues ==<br /> <br /> * [https://wiki.theochem.ru.nl/Linux_configuration Initial setup of your linux account]<br /> * [https://www.theochem.ru.nl/DMP.html Our data management plan with info on how and where to store data]<br /> * [https://cricket.science.ru.nl/ List with clustermachines (Only works with vpn)]<br /> * [https://wiki.theochem.ru.nl/Comp:VPN Setting up a VPN connection]<br /> * [https://wiki.theochem.ru.nl/Comp:Windows Connecting to the cluster from a Windows computer]<br /> * [https://wiki.theochem.ru.nl/Comp:ssh Lots of ssh tricks]<br /> * [https://wiki.theochem.ru.nl/Comp:cluster_reservation &lt;b&gt;Our new cluster node reservation system&lt;/b&gt;]<br /> * [https://wiki.theochem.ru.nl/Comp:clusters Practical tips for cluster usage]<br /> * [https://www.youtube.com/watch?v=QXjU9qTsYCc YouTube movie: how do computers read code?] Good explanation on compilers<br /> <br /> == Free software from our group ==<br /> <br /> * [https://gitlab.science.ru.nl/theochem/density-of-states Classical density-of-states complex of diatomic molecules - Arthur Christianen &lt;em&gt;et al.&lt;/em&gt;]<br /> * [https://www.theochem.ru.nl/~lkarssem/code.html Kinetic Monte simulations - Leenderjan Karssemeijer &lt;em&gt;et al.&lt;/em&gt;]<br /> <br /> == Research-topic related pages ==<br /> <br /> * [https://wiki.theochem.ru.nl/Research:astrochemistry Astrochemistry] <br /> <br /> == Links to manuals of software used in our group ==<br /> <br /> * [https://lammps.sandia.gov/doc/Manual.html LAMMPS]<br /> * [https://www.plumed.org/doc-v2.6/user-doc/html/index.html PLUMED]<br /> * [https://www.molpro.net/ MOLPRO]<br /> * [https://www.vasp.at VASP]<br /> * [https://www.ks.uiuc.edu/Research/vmd/ VMD for visualization and data analysis]<br /> <br /> === Other computational chemistry software ===<br /> <br /> * [https://wiki.fysik.dtu.dk/ase/ Atomic Simulation Environment (tools and Python modules for setting up, manipulating, running, visualizing and analyzing atomistic simulation) ]<br /> <br /> == Getting started with Wikis ==<br /> <br /> Consult the [https://www.mediawiki.org/wiki/Special:MyLanguage/Help:Contents User's Guide] for information on using the wiki software.<br /> * [https://www.mediawiki.org/wiki/Help:Formatting Quick start on formatting Wiki pages]<br /> * [https://www.mediawiki.org/wiki/Special:MyLanguage/Manual:Configuration_settings Configuration settings list]<br /> * [https://www.mediawiki.org/wiki/Special:MyLanguage/Manual:FAQ MediaWiki FAQ]<br /> * [https://lists.wikimedia.org/mailman/listinfo/mediawiki-announce MediaWiki release mailing list]<br /> * [https://www.mediawiki.org/wiki/Special:MyLanguage/Localisation#Translation_resources Localise MediaWiki for your language]<br /> * [https://www.mediawiki.org/wiki/Special:MyLanguage/Manual:Combating_spam Learn how to combat spam on your wiki]</div>

Dewijs https://wiki.theochem.ru.nl/index.php?title=Groupmeeting&diff=138 2022-06-03T18:22:48Z

<p>Dewijs: </p> <hr /> <div>== Group meeting schedule Theoretical and Computational Chemistry ==<br /> <br /> {| class=&quot;wikitable&quot;<br /> ! Name !! from !! date !! time !! location || title<br /> |-<br /> | Dipanshu Kumar || TCC || Tuesday, June-07-2022 || 11:00 || HG03.085 and Zoom || Hybrid QM:QM methods for adsorption of ethanol in H-MFI<br /> |-<br /> | Prof. Gerrit Groenenboom || TCC || Tuesday, May-31-2022 || 11:00 || HG03.085 and Zoom || Computing intensities in Renner-Teller spectra<br /> |-<br /> | Pascal Vermeeren || VU || Tuesday, May-24-2022 || 11:00 || Zoom || Iminium Catalysis and the Story of Asynchronicity<br /> |-<br /> | Tijs Karman || TCC || Tuesday, May-10-2022 || 11:00 || HG03.085 and zoom || Improv<br /> |-<br /> | 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) <br /> |-<br /> | 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 <br /> |-<br /> | Gijs Schaftenaar || TCC || Tuesday, March-29-2022 || 11:00 || Zoom || tba <br /> |-<br /> | Erwan Privat || TCC || Tuesday, March-22-2022 || 11:00 || Zoom || tba <br /> |-<br /> | Marijn Man || TCC || Tuesday, March-8-2022 || 11:00 || Zoom || tba<br /> |-<br /> | Prof. Herma Cuppen || TCC || Tuesday, February-22-2022 || 11:00 || Zoom || tba <br /> |-<br /> | Alberto Pérez de Alba Ortíz || Utrecht || Tuesday, February-15-2022 || 11:00 || Zoom || Traversing the free-energy pathways of intricate biomolecular processes<br /> |-<br /> | Etienne Walraven || TCC || Tuesday, February-8-2022 || 11:00 || Zoom || Nuclear tunneling events in low-temperature glasses<br /> |-<br /> | Ad van der Avoird || TCC || Tuesday, February-1-2022 || 11:00 || Zoom || The ammonia dimer story<br /> |-<br /> | Bernadette Mohr || UvA || Tuesday, December-14-2021 || 11:00 || Zoom || Rational discovery of cardiolipin-selective small molecules by coarse-grained high-throughput simulations<br /> |-<br /> | Saba Ghasemlou || TCC || Tuesday, November-23-2021 || 11:00 || Zoom || tba<br /> |-<br /> | Maximilian Menger || Groningen || Tuesday, November-16-2021 || 11:00 || Zoom || Non-adiabatic Molecular Dynamics: A data-driven approach<br /> |-<br /> | Prof. Herma Cuppen || TCC || Tuesday, November-02-2021 || 11:00 || Zoom || Energy dissipation and restructuring in interstellar ice<br /> |-<br /> | Jesús Pérez Ríos || Fritz Haber || Tuesday, October-26-2021 || 11:00 || Zoom || Few-body processes in atom-ion hybrid systems<br /> |-<br /> | Dipanshu Kumar || TCC || Tuesday, October-19-2021 || 11:00 || Zoom || Energy transfer in formaldehyde-graphene collision<br /> |-<br /> | Alice Cuzzocrea || Twente || Tuesday, October-05-2021 || 11:00 || Zoom || Modeling photo-excitations with quantum Monte Carlo<br /> |-<br /> | Prof. Gerrit Groenenboom || TCC || Tuesday, September-28-2021 || 11:00 || Zoom || Anharmonic vibrations<br /> |-<br /> | 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<br /> |-<br /> | Flavio Siro Brigiano || VU Brussel || Tuesday, July-22-2021 || 11:00 || Zoom || Reactivity at aqueous interfaces by enhanced sampling MD simulations<br /> |-<br /> | MSc Saba Ghasemlou || TCC || Tuesday, July-13-2021 || 11:00 || Zoom || Simulation of the phase transition in DL-methionine<br /> |-<br /> | 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<br /> |-<br /> | Fabian Berger || HU Berlin || Tuesday, June-29-2021 || 11:00 || Zoom || MD Simulations with Chemical Accuracy - Adsorption in Zeolites<br /> |-<br /> | Daria Galimberti || TCC || Tuesday, June-22-2021 || 11:00 || Zoom || Vibrational specrtra from MD simulations: strengths and weaknesses<br /> |-<br /> | Lieke Geessinck || TCC || Tuesday, June-15-2021 || 11:00 || Zoom || Potential energy surfaces of the tagged Renner Teller ion C&lt;sub&gt;2&lt;/sub&gt;H&lt;sup&gt;+&lt;/sup&gt;<br /> |- <br /> | Mattew D. Frye || Durham University || Tuesday, June-08-2021 || 11:00 || Zoom || tba<br /> |-<br /> | Prof. Herma Cuppen || TCC || Tuesday, June-01-2021 || 11:00 || Zoom || tba<br /> |-<br /> | MSc Kim Steenbakkers || FELIX+TCC || Tuesday, May-25-2021 || 11:00 || Zoom || Elucidation of Renner-Teller and spin-orbit splitting patterns for Ne-C&lt;sub&gt;2&lt;/sub&gt;H&lt;sup&gt;+&lt;/sup&gt; weakly bound complex<br /> |-<br /> |}<br /> <br /> == Preliminary schedule, subject to change ==<br /> <br /> * 7 Jun Daria<br /> * 14 Jun Bas van Beek (VU)<br /> * 21 Jun Dipanshu Kumar<br /> * 28 Jun Lele<br /> <br /> == History, 2011-2016 ==<br /> [http://www.theochem.ru.nl/meeting.html Meetings 2011-2016]</div>

Dewijs https://wiki.theochem.ru.nl/index.php?title=Comp:cluster_reservation&diff=58 2021-02-17T16:16:24Z

<p>Dewijs: tchem --&gt; thchem</p> <hr /> <div>Batch jobs are handled by [https://wiki.science.ru.nl/slurm SLURM]. However, sometimes you need all cores of one specific cluster node and you want to ask other theoretical chemistry group members not to start new jobs on that node. We first used [https://wiki.theochem.ru.nl/Comp:clusters Slack/Yoink] to request nodes, but we now have a script to automate this process. The script will put the cluster node reservation requests in a database and from a bash script you can get a list of cluster nodes that have been reserved.<br /> <br /> There can be only one reservation at at time for each cluster node.<br /> <br /> === Tutorial and Quick Start (for bash users) ===<br /> <br /> Make sure to have &lt;tt&gt;/vol/thchem/bin&lt;/tt&gt; in your bash PATH variable. In your &lt;tt&gt;.bashrc&lt;/tt&gt; add<br /> <br /> export PATH=$PATH:/vol/thchem/bin<br /> <br /> On one of the cluster nodes and on &lt;tt&gt;lilo7&lt;/tt&gt; (but not &lt;tt&gt;lilo6&lt;/tt&gt; and older) check this:<br /> <br /> Cn info<br /> <br /> You should get something like:<br /> <br /> You are connected to database &quot;batchq&quot; as user &quot;cnuser&quot; on host &quot;cn58&quot; (address &quot;131.174.30.158&quot;) at port &quot;16034&quot;.<br /> <br /> If you get &lt;tt&gt;Cn: command not found&lt;/tt&gt;, create a file with the name &lt;tt&gt;.profile&lt;/tt&gt; in your home directory. The file should contain these four lines:<br /> <br /> . /system.profile<br /> if [ &quot;$SHELL&quot; == /bin/bash ]; then<br /> test -s ~/.bashrc &amp;&amp; . ~/.bashrc || true<br /> fi <br /> <br /> From the command line you can get the manual by just typing &lt;tt&gt;Cn&lt;/tt&gt;, or <br /> <br /> Cn help<br /> <br /> Use the &lt;tt&gt;spacebar&lt;/tt&gt; and the &lt;tt&gt;b&lt;/tt&gt; to go back-and-forth through the manual, use &lt;tt&gt;q&lt;/tt&gt; or &lt;tt&gt;cntrl-C&lt;/tt&gt; to quit the help info.<br /> <br /> Have a look at current reservations:<br /> <br /> Cn show<br /> <br /> Reserve, e.g., cluster node cn10 for three and a half days:<br /> <br /> Cn reserve cn31 3.5 &quot;My molecule is big&quot;<br /> <br /> If the node was still available, you should get something like this:<br /> <br /> cn | who | days | time | started | comment <br /> ------+---------+------+---------------------+---------+--------------------<br /> cn31 | gerritg | 3.5 | 2021-02-10 21:17:18 | | my molecule is big<br /> (1 row)<br /> <br /> At his point, the command<br /> <br /> Cn exclude<br /> <br /> will return a comma-separted list of reserved cluster nodes that includes &lt;tt&gt;cn31&lt;/tt&gt;.<br /> <br /> You can now submit a job to slurm asking for cluster node &lt;tt&gt;cn31&lt;/tt&gt; and the number of cores<br /> and memory that you need. For example, if you want your job to start when 40 cores and 512GB memory<br /> are available on &lt;tt&gt;cn31&lt;/tt&gt;, use:<br /> <br /> sbatch -n 40 --mem=521GB -w cn31 myjob.sh<br /> <br /> Your job &lt;tt&gt;myjob.sh&lt;/tt&gt; should update the table of reservations when it starts, so it should<br /> contain the line<br /> <br /> Cn start<br /> <br /> You can always use this line, also if you did not reserve anything: it will only do anything if<br /> you made a reservation for the node on which your jobs is running.<br /> <br /> Your reservation expires the number of days you reserved after your job started. You can also<br /> cancel the reservation with<br /> <br /> Cn cancel cn31<br /> <br /> You can add or update the comment of your reservation with:<br /> <br /> Cn comment cn31 &quot;Thanks!&quot;<br /> <br /> This system will only work if everyone uses the &lt;tt&gt;--exclude&lt;/tt&gt; flag in the &lt;tt&gt;sbatch&lt;/tt&gt;<br /> command to honour the request:<br /> <br /> === Add the --exclude flag to your slurm sbatch jobs ===<br /> <br /> To submit a job, use the following in your script (set the memory that you actually need):<br /> <br /> EXCL=$(Cn exclude)<br /> sbatch --exclude &quot;$EXCL&quot; --mem=32GB myjob.sh<br /> <br /> You can also add nodes that you do not want to use even if they are available, e.g.<br /> <br /> sbatch --exclude &quot;$EXCL,cn58,cn86&quot; --mem=32GB myjob.sh<br /> <br /> === What happens when the database is down? ===<br /> To check whether the system is working:<br /> <br /> Cn status<br /> <br /> If things are fine you will get:<br /> <br /> /vol/thchem/bin/Cn: The cluster node reservation system is up and running.<br /> <br /> However, when the database is down, some things may still work. Unless things went horribly wrong,<br /> a comma-separated file with the reservations was written to disk, and also the list of excluded<br /> files is on disk.<br /> <br /> In particular, the &lt;tt&gt;Cn exclude&lt;/tt&gt; command will give this last known list of excluded nodes. It will<br /> also give an error message on standard-error (&lt;tt&gt;/dev/stderr&lt;/tt&gt;), but that will not interfere<br /> with this line in your job, since it only uses the cluster node list that is written to standard-output<br /> &lt;tt&gt;/dev/stdout&lt;/tt&gt;:<br /> <br /> EXCL=$(Cn exclude)<br /> <br /> The &lt;tt&gt;Cn show&lt;/tt&gt; command will show the last known table with reservations.<br /> <br /> The command<br /> <br /> Cn start<br /> <br /> however, will not be able to update the table. Your commands, however, will be written to a file, and<br /> they can later be entered &quot;by hand&quot; by whoever fixed the database problem. The list of recorded<br /> command can be printed:<br /> <br /> Cn recorded<br /> <br /> This will only work well when the system was properly shut down. In case of an unintended crash, it will<br /> still show the filenames where the commands were recorded, but they will be labeled as &lt;tt&gt;stale&lt;/tt&gt;,<br /> since it is not certain when the database stopped working.<br /> <br /> Commands given while the system is down will also automatically generate an e-mail to &lt;tt&gt;gerritg@theochem.ru.nl&lt;/tt&gt;.</div>

Dewijs https://wiki.theochem.ru.nl/index.php?title=Main_Page&diff=20 2020-11-04T09:09:53Z

<p>Dewijs: /* Links to manuals of software used in our group */</p> <hr /> <div><br /> == Welcome to the wiki of the [https://www.theochem.ru.nl Theoretical and Computational Chemistry group] of [https://www.ru.nl/imm Institute of Molecules and Materials] of the [https://www.ru.nl Radboud University] ==<br /> <br /> The purpose of this wiki is:<br /> * to provide practical information to members of our group<br /> * to help new members, students, trainees, and guests get started<br /> * to provide an entry point to find software and data from our group that is freely available<br /> <br /> To everyone in our group: feel free to login using your faculty of science account and add information that you wish you had when you started in our group.<br /> <br /> For questions: contact [https://www.theochem.ru.nl/~hcuppen Prof. Herma Cuppen] and [https://www.theochem.ru.nl/~gerritg Prof. Gerrit C. Groenenboom]<br /> <br /> == Practical hints for computer-related issues ==<br /> <br /> * [https://www.theochem.ru.nl/DMP.html Our data management plan with info on how and where to store data]<br /> * [https://cricket.science.ru.nl/ List with clustermachines (Only works with vpn)]<br /> * [https://wiki.theochem.ru.nl/Comp:VPN Setting up a VPN connection]<br /> * [https://wiki.theochem.ru.nl/Comp:Windows Connected to the cluster from a Windows computer]<br /> * [https://wiki.theochem.ru.nl/Comp:clusters Practical tips for cluster usage]<br /> <br /> == Free software from our group ==<br /> <br /> * [https://gitlab.science.ru.nl/theochem/density-of-states Classical density-of-states complex of diatomic molecules ]<br /> <br /> == Links to manuals of software used in our group ==<br /> <br /> * [https://lammps.sandia.gov/doc/Manual.html LAMMPS]<br /> * [https://www.plumed.org/doc-v2.6/user-doc/html/index.html PLUMED]<br /> * [https://www.molpro.net/ MOLPRO]<br /> * [https://cms.mpi.univie.ac.at/marsweb VASP]<br /> <br /> == Getting started with programming and Linux ==<br /> <br /> <br /> == Getting started with Wikis ==<br /> <br /> Consult the [https://www.mediawiki.org/wiki/Special:MyLanguage/Help:Contents User's Guide] for information on using the wiki software.<br /> * [https://www.mediawiki.org/wiki/Help:Formatting Quick start on formatting Wiki pages]<br /> * [https://www.mediawiki.org/wiki/Special:MyLanguage/Manual:Configuration_settings Configuration settings list]<br /> * [https://www.mediawiki.org/wiki/Special:MyLanguage/Manual:FAQ MediaWiki FAQ]<br /> * [https://lists.wikimedia.org/mailman/listinfo/mediawiki-announce MediaWiki release mailing list]<br /> * [https://www.mediawiki.org/wiki/Special:MyLanguage/Localisation#Translation_resources Localise MediaWiki for your language]<br /> * [https://www.mediawiki.org/wiki/Special:MyLanguage/Manual:Combating_spam Learn how to combat spam on your wiki]</div>

Dewijs