Difference between revisions of "Groupmeeting"

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== Schedule ==
 +
 +
12.45 -- 13.30 on Mondays
 +
 +
* XXXX.XXX, 26 Nov,      Dipanshu Kumar, Thomas Thévenet (Sorbonne, Paris), 12.30!!
 +
* HG00.308, 02 Dec,      ''No talk - NWO Chains''
 +
* HG00.308, 09 Dec,      Tom Speelman
 +
* HG00.308, 16 Dec,      Joseph Salaris
 +
 
== Group meeting schedule Theoretical and Computational Chemistry ==
 
== Group meeting schedule Theoretical and Computational Chemistry ==
  
 
{| class="wikitable"
 
{| class="wikitable"
 
! Name !! from !! date !! time !! location || title
 
! Name !! from !! date !! time !! location || title
 +
|-
 +
| Hubert Jozwiak  || Torun || Monday, Nov-18-2024  || 12:45 || HG00.308 || Collisions of simple molecules for fundamental studies
 +
|-
 +
| Carlo Saporiti  || Milan  || Monday, Nov-11-2024  || 12:45 || HG00.308
 +
|-
 +
| Hannes Jónsson    || Iceland || Tuesday, Nov-05-2024 || 13:30 || Mercator 3
 +
|-
 +
| Etienne Walraven  || TCC || Monday, Sep-30-2024    || 12:45 || HG00.308 || Colliding Ammonia: a dipole-dipole story, Or is it...?
 +
|-
 +
| Gilles de Wijs  || TCC || Monday, Sep-23-2024    || 12:45 || HG00.308 ||
 +
|-
 +
| Nikhila Chandran  || TCC || Monday, Sep-16-2024    || 12:45 || HG00.308 || Collision induced absorption spectra for interacting pairs of heteroatoms​
 +
|-
 +
| 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
 +
|-
 +
| Tobias Dijkhuis  || TCC || Thursday, July-04-2024  || 11:00 || HG || Accurate and Efficient Crystal Structure Prediction using Bayesian Optimization
 +
|-
 +
| Gilles de Wijs    || TCC || Thursday, June-27-2024  || 11:00 || HG01.029 || 
 +
|-
 +
| Dipanshu Kumar    || TCC || Thursday, June-20-2024  || 11:00 || HG01.029 || The fate of the hesitating proton: Ethanol Adsorption in H-MFI
 +
|-
 +
| Ad van der Avoird || TCC || Thursday, June-13-2024  || 11:00 || HG01.029 || Para-ortho H2 conversion by collisions with O2 and NO
 +
|-
 +
| Joseph Salaris    || TCC || Thursday, June-06-2024  || 11:00 || HG00.065 || Project update: development of grid KMC model
 +
|-
 +
| Jesse Voorhorst  || Deventer || Thursday, May-23-2024  || 11:00 || HG00.065 ||
 +
|-
 +
| Tom Speelman      || TCC      || Thursday, May-16-2024  || 11:00 || HG00.065 || Spin-Orbit Coupled Calculation of NMR Shieldings
 +
|-
 +
| Marlene Bosquez  || Budapest || Thursday, April-25-2024 || 11:00 || HG00.065 || Raman spectroscopy of thymine and uracil
 +
|-
 +
| Tijs Karman || RU || Thursday, April-18-2024 || 11:00 || HG00.304 || BEC of dipolar molecules
 +
|-
 +
| Jasper v/d Kraats || TU/e || Thursday, April-11-2024 || 11:00 || HG00.304 || Non-equilibrium correlation dynamics in the unitary Bose gas
 +
|-
 +
| 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
 +
|-
 +
| Herma Cuppen || TCC || Tuesday, March-26-2024 || 11:00 || HG01.029 ||
 +
|-
 +
| Yuly Chamorro Mena || Groningen || Tuesday, March-19-2024 || 11:00 || HG01.029 ||
 +
|-
 +
| 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
 +
|-
 +
| Etienne Walraven || TCC || Tuesday, February-20-2024 || 11:00 || HG01.029 || Rotational Repulsion: Rotational state dependence of interactions between polar molecules
 +
|-
 +
| Hashem Jabor || TCC || Tuesday, February-13-2024 || 11:00 || HG00.308 ||
 +
|-
 +
| Sasha Kiuberis || TCC || Tuesday, February-06-2024 || 11:00 || HG00.308 ||
 +
|-
 +
| Joseph Salaris || TCC || Tuesday, December-12-2023 || 11:00 || Mercator 3, 03.057 || ERS Ice Age modeling project
 +
|-
 +
| Zeno van den Heuvel || TCC || Tuesday, December-05-2023 || 11:00 || Mercator 3, 03.057 ||
 +
|-
 +
| Kevin Pérez || TCC || Tuesday, November-21-2023 || 11:00 || Mercator 3, 03.057 ||
 +
|-
 +
| Nikhila Chandran || TCC || Tuesday, November-14-2023 || 11:00 || Mercator 3, 03.057 || Comprehensive calculation of collision induced absorption spectra for HITRAN database
 +
|-
 +
| Tobias Dijkhuis || TCC || Tuesday, November-07-2023 || 11:00 || Mercator 3, 03.057 ||
 +
|-
 +
| Dian Schrauwen || TCC || Tuesday, October-31-2023 || 11:00 || Mercator 3, 03.057 ||
 +
|-
 +
| Dipanshu Kumar || TCC || Tuesday, October-24-2023 || 11:00 || Mercator 3, 03.057 || Revealing the unique role of water in the formation of benzothiazoles
 +
|-
 +
| Marijn Man || TCC || Tuesday, October-03-2023 || 11:00 || Mercator 3, 03.057 ||
 +
|-
 +
|  Tom Speelman    || TCC || Tuesday, July-04-2023 || 11:00 || HG00.506 || Double-edged approach to Ab Initio Solid-state NMR Shieldings
 +
|-
 +
|  Dian Schrauwen  || TCC || Tuesday, June-20-2023 || 11:00 || HG00.506 || On-resonance infrared irradiation of interstellar ice analogues
 +
|-
 +
|  Gerrit C. Groenenboom  || TCC || Tuesday, June-13-2023 || 11:00 || HG00.506 || Diabatic states for CCH<sup>+</sup>
 +
|-
 +
|  Kevin Perez Alvarez || Groningen || MONDAY, June-12-2023 || 13:30 || HG02.032 || Radiative Association of Diatomic Molecules:  in the Interstellar Medium
 +
|-
 +
| Roel van de Ven  || TCC || Tuesday, June-06-2023 || 11:00 || HG00.506 || Building blocks for accelerating conformational search using vibrational spectra
 +
|-
 +
| Joseph Salaris  || TCC || Tuesday, May-30-2023 || 11:00 || HG00.310 || Kinetic Monte Carlo (KMC) simulation of interstellar ice layers
 +
|-
 +
| Brian Ferrari  || Leiden || Tuesday, May-23-2023 || 11:00 || HG00.303 || Floating in Space: How to Treat the Weak Interaction between CO Molecules in Interstellar Ices
 +
|-
 +
| Bernd Ensing  || UvA || Wednesday, May-17-2023 || 10:15 || HG00.514 || Chemical data science entering the fifth paradigm of scientific discoveryspectroscopy in thermotropic Liquid Crystals
 +
|-
 +
|  Balakrishnan Naduvalath  ||  University of Nevada || Monday, May-15-2023 || 11:00 || HG00.303 || Chemistry in the Extreme Quantum Regime
 +
|-
 +
| Laura Cattaneo  || Max-Planck-Institut,Heidelberg || Thursday, May-11-2023 || 16:30 || HG00.310 || THz spectroscopy in thermotropic Liquid Crystals
 +
|-
 +
| Daniel Stuefer  || TCC || Tuesday, May-9-2023 || 11:00 || HG00.506 ||
 +
|-
 +
| Etienne Walraven || TCC || Tuesday, April-11-2023 || 11:00 || HG00.506 || How to become the chosen one: Deterministic tweezer loading of ultracold molecules
 +
|-
 +
| Dipanshu Kumar || TCC || Tuesday, March-21-2023 || 11:00 || HG02.028 || Hybrid QM:QM methods for adsorption of ethanol in H-MFI
 +
|-
 +
| Jacqueline Zeitler || TCC || Tuesday, March-14-2023 || 11:00 || HG02.028 || tba
 +
|-
 +
| Kim Steenbakkers || TCC || Tuesday, March-7-2023 || 11:00 || HG02.028 || The rare-gas effect on Renner-Teller molecules
 +
|-
 +
| Tijs Karman || TCC || Tuesday, February-28-2023 || 11:00 || HG02.028 || Thermalization
 +
|-
 +
| Ad van der Avoird || TCC || Tuesday, February-14-2023 || 11:00 || HG02.028 || Rovibrational transition rates in molecular collisions for astrophysical modeling
 +
|-
 +
| Gilles de Wijs || TCC || Tuesday, February-07-2023 || 11:00 || HG02.028 || Progress report on GIPAW NMR shielding with spin-orbit
 +
|-
 +
| Aleksandra Kiuberis || Groningen || Thursday, December-08-2022 || 11:00 || Zoom || Theoretical study of exotic molecules
 +
|-
 +
| Dipanshu Kumar || TCC || Thursday, November-24-2022 || 11:00 || HG00.506 || Understanding the mechanism of water catalyzed reactions of 2-Methylbenzothiazole using metadynamics
 +
|-
 +
| Amjad Sharafeddien || TCC || Thursday, November-17-2022 || 11:00 || HG00.506 || Field control of molecular  collisions
 +
|-
 +
| Ahmad Adam || Wuppertal || Thursday, November-10-2022 || 11:00 || zoom || The Internal Motion of a Free Radical: A Variational Approach
 +
|-
 +
| Nicolo' Villa  || Polimi Milano || Thursday, November-03-2022 || 11:00 || HG00.506 || Modelling the adsorption of organic friction modifiers on steel surfaces
 +
|-
 +
| Roel van de Ven  || TCC || Thursday, October-27-2022 || 11:00 || HG00.506 || Accelerating the conformational search by combining neural networks and vibrational spectroscopy
 +
|-
 +
| Kim Steenbakkers  || FELIX+TCC || Thursday, October-20-2022 || 11:00 || HG00.506 || Probing covalent binding of noble gases: Proof of principle study with ArOH+
 +
|-
 +
| Carlos Rocha  || Leiden || Thursday, October-06-2022 || 11:00 || HG00.506 and Zoom || Potential energy surfaces of astrochemically relevant molecules: a short story in several acts
 +
|-
 +
| Tom Speelman || TCC || Thursday, September-29-2022 || 11:00 || HG00.506 || Molecular Dynamics of CO2, H2O and H2 in Mg-MOF74
 +
|-
 +
| Marijn Man|| TCC || Thursday, September-1-2022 || 11:00 || HG03.085 and Zoom || Practice for CHAINS -- short talk
 +
|-
 +
| Jop Wolffs || TCC || Tuesday, July-12-2022 || 15:00 || HG03.054 and Zoom || A DFT study of the magneto-elastic and magnetocaloric properties of new candidate materials for room temperature refrigeration
 +
|-
 +
|  Gilles A. de Wijs || TCC || Tuesday, July-05-2022 || 11:00 || HG02.053 and Zoom || Developments concerning NMR parameters: testing and application
 +
|-
 +
| Lele Fang || TCC || Tuesday, June-28-2022 || 11:00 || HG02.053 and Zoom || Investigation of anion mobility in YOH with computational first-principles methods
 +
|-
 +
| Daria Galimberti || TCC || Tuesday, June-21-2022 || 11:00 || HG03.085 and Zoom || Vibrational Circular Dichroism from DFT-MD simulations
 +
|-
 +
| Bas van Beek || VU || Tuesday, June-14-2022 || 11:00 || Zoom || CAT:  A Compound Attachment Tool for the construction of composite organic-inorganic chemical species
 +
|-
 +
| Dipanshu Kumar || TCC || Tuesday, June-07-2022 || 11:00 || HG03.085 and Zoom || Hybrid QM:QM methods for adsorption of ethanol in H-MFI
 +
|-
 +
| Prof. Gerrit Groenenboom || TCC || Tuesday, May-31-2022 || 11:00 || HG03.085 and Zoom || Computing intensities in Renner-Teller spectra
 +
|-
 +
|  Pascal Vermeeren        || VU      ||    Tuesday, May-24-2022 || 11:00 || Zoom || Iminium Catalysis and the Story of Asynchronicity
 +
|-
 +
|  Tijs Karman        || TCC      ||    Tuesday, May-10-2022 || 11:00 || HG03.085 and zoom || Improv
 +
|-
 +
|  Bauke Smits        || Leiden      ||    Tuesday, April-26-2022 || 11:00 || Zoom || Accurate Description of the Quantum Dynamical Surface Temperature Effects on the Dissociative Chemisorption of H2 from Cu(111)   
 +
|-
 +
|  Malek Ben Khalifa  || KU Leuven    ||    Tuesday, April-05-2022 || 11:00 || Zoom || Inelastic scattering of interstellar Methyl isocyanide (CH3NC) by Helium : Cross-sections and rate coefficients for A− and E−CH3NC-He   
 +
|-
 +
|  Gijs Schaftenaar    || TCC    ||    Tuesday, March-29-2022 || 11:00 || Zoom || tba     
 +
|-
 +
|  Erwan Privat  || TCC    ||    Tuesday, March-22-2022 || 11:00 || Zoom || tba     
 +
|-
 +
|  Marijn Man            || TCC              || Tuesday, March-8-2022 || 11:00 || Zoom || tba
 +
|-
 +
|  Prof. Herma Cuppen    || TCC    ||    Tuesday, February-22-2022 || 11:00 || Zoom || tba     
 +
|-
 +
|  Alberto Pérez de Alba Ortíz    || Utrecht      || Tuesday, February-15-2022 || 11:00 || Zoom || Traversing the free-energy pathways of intricate biomolecular processes
 +
|-
 +
|  Etienne Walraven    || TCC              || Tuesday, February-8-2022 || 11:00 || Zoom || Nuclear tunneling events in low-temperature glasses
 +
|-
 +
|  Ad van der Avoird    || TCC              || Tuesday, February-1-2022 || 11:00 || Zoom || The ammonia dimer story
 +
|-
 +
|  Bernadette Mohr      || UvA              || Tuesday, December-14-2021 || 11:00 || Zoom || Rational discovery of cardiolipin-selective small molecules by coarse-grained high-throughput simulations
 +
|-
 +
|  Saba Ghasemlou      || TCC              || Tuesday, November-23-2021 || 11:00 || Zoom || tba
 +
|-
 +
|  Maximilian Menger    || Groningen        || Tuesday, November-16-2021 || 11:00 || Zoom || Non-adiabatic Molecular Dynamics: A data-driven approach
 +
|-
 +
| Prof. Herma Cuppen    || TCC              || Tuesday, November-02-2021 || 11:00 || Zoom || Energy dissipation and restructuring in interstellar ice
 +
|-
 +
|  Jesús Pérez Ríos    || Fritz Haber      || Tuesday, October-26-2021 || 11:00 || Zoom || Few-body processes in atom-ion hybrid systems
 
|-
 
|-
 
|  Dipanshu Kumar      || TCC              || Tuesday, October-19-2021 || 11:00 || Zoom || Energy transfer in formaldehyde-graphene collision
 
|  Dipanshu Kumar      || TCC              || Tuesday, October-19-2021 || 11:00 || Zoom || Energy transfer in formaldehyde-graphene collision
Line 8: Line 183:
 
|  Alice Cuzzocrea      || Twente            || Tuesday, October-05-2021 || 11:00 || Zoom || Modeling photo-excitations with quantum Monte Carlo
 
|  Alice Cuzzocrea      || Twente            || Tuesday, October-05-2021 || 11:00 || Zoom || Modeling photo-excitations with quantum Monte Carlo
 
|-
 
|-
−
|  Gerrit Groenenboom  || TCC              || Tuesday, September-28-2021 || 11:00 || Zoom || Anharmonic vibrations
+
|  Prof. Gerrit Groenenboom  || TCC              || Tuesday, September-28-2021 || 11:00 || Zoom || Anharmonic vibrations
 
|-
 
|-
 
|  Caroline Stadler    || TCC              || Tuesday, July-27-2021 || 11:00 || Zoom || The gas-grain modelling of the chemical evolution of molecular clouds as a function of metallicity
 
|  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
Line 31: Line 206:
 
|-
 
|-
 
|}
 
|}
−
 
−
== Preliminary schedule, subject to change ==
 
−
* Oct  12      Steven Holleman
 
−
* Oct  19      MSc Dipanshu Kumar
 
−
* Oct  26      Jesús Pérez Ríos (Fritz Haber)
 
−
* Nov  2      Interstellar Catalysis
 
−
* Nov  9      MSc Marijn Man
 
−
* Nov  16      Maximilian Menger (Groningen)
 
−
* Nov  23      MSc Saba Ghasemlou
 
−
* Nov  30      Alberto Pérez de Alba Ortíz (Utrecht)
 
−
* Dec  7      Bernadette Mohr (UvA)
 
−
* Dec  14      MSc Taha Selim
 
−
* Dec  21      Ad / volunteer?
 
  
 
== History, 2011-2016 ==
 
== History, 2011-2016 ==
 
[http://www.theochem.ru.nl/meeting.html Meetings 2011-2016]
 
[http://www.theochem.ru.nl/meeting.html Meetings 2011-2016]

Latest revision as of 13:42, 19 November 2024

Schedule

12.45 -- 13.30 on Mondays

  • XXXX.XXX, 26 Nov, Dipanshu Kumar, Thomas Thévenet (Sorbonne, Paris), 12.30!!
  • HG00.308, 02 Dec, No talk - NWO Chains
  • HG00.308, 09 Dec, Tom Speelman
  • HG00.308, 16 Dec, Joseph Salaris

Group meeting schedule Theoretical and Computational Chemistry

Name from date time location title
Hubert Jozwiak Torun Monday, Nov-18-2024 12:45 HG00.308 Collisions of simple molecules for fundamental studies
Carlo Saporiti Milan Monday, Nov-11-2024 12:45 HG00.308
Hannes Jónsson Iceland Tuesday, Nov-05-2024 13:30 Mercator 3
Etienne Walraven TCC Monday, Sep-30-2024 12:45 HG00.308 Colliding Ammonia: a dipole-dipole story, Or is it...?
Gilles de Wijs TCC Monday, Sep-23-2024 12:45 HG00.308
Nikhila Chandran TCC Monday, Sep-16-2024 12:45 HG00.308 Collision induced absorption spectra for interacting pairs of heteroatoms​
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
Tobias Dijkhuis TCC Thursday, July-04-2024 11:00 HG Accurate and Efficient Crystal Structure Prediction using Bayesian Optimization
Gilles de Wijs TCC Thursday, June-27-2024 11:00 HG01.029
Dipanshu Kumar TCC Thursday, June-20-2024 11:00 HG01.029 The fate of the hesitating proton: Ethanol Adsorption in H-MFI
Ad van der Avoird TCC Thursday, June-13-2024 11:00 HG01.029 Para-ortho H2 conversion by collisions with O2 and NO
Joseph Salaris TCC Thursday, June-06-2024 11:00 HG00.065 Project update: development of grid KMC model
Jesse Voorhorst Deventer Thursday, May-23-2024 11:00 HG00.065
Tom Speelman TCC Thursday, May-16-2024 11:00 HG00.065 Spin-Orbit Coupled Calculation of NMR Shieldings
Marlene Bosquez Budapest Thursday, April-25-2024 11:00 HG00.065 Raman spectroscopy of thymine and uracil
Tijs Karman RU Thursday, April-18-2024 11:00 HG00.304 BEC of dipolar molecules
Jasper v/d Kraats TU/e Thursday, April-11-2024 11:00 HG00.304 Non-equilibrium correlation dynamics in the unitary Bose gas
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
Herma Cuppen TCC Tuesday, March-26-2024 11:00 HG01.029
Yuly Chamorro Mena Groningen Tuesday, March-19-2024 11:00 HG01.029
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
Etienne Walraven TCC Tuesday, February-20-2024 11:00 HG01.029 Rotational Repulsion: Rotational state dependence of interactions between polar molecules
Hashem Jabor TCC Tuesday, February-13-2024 11:00 HG00.308
Sasha Kiuberis TCC Tuesday, February-06-2024 11:00 HG00.308
Joseph Salaris TCC Tuesday, December-12-2023 11:00 Mercator 3, 03.057 ERS Ice Age modeling project
Zeno van den Heuvel TCC Tuesday, December-05-2023 11:00 Mercator 3, 03.057
Kevin Pérez TCC Tuesday, November-21-2023 11:00 Mercator 3, 03.057
Nikhila Chandran TCC Tuesday, November-14-2023 11:00 Mercator 3, 03.057 Comprehensive calculation of collision induced absorption spectra for HITRAN database
Tobias Dijkhuis TCC Tuesday, November-07-2023 11:00 Mercator 3, 03.057
Dian Schrauwen TCC Tuesday, October-31-2023 11:00 Mercator 3, 03.057
Dipanshu Kumar TCC Tuesday, October-24-2023 11:00 Mercator 3, 03.057 Revealing the unique role of water in the formation of benzothiazoles
Marijn Man TCC Tuesday, October-03-2023 11:00 Mercator 3, 03.057
Tom Speelman TCC Tuesday, July-04-2023 11:00 HG00.506 Double-edged approach to Ab Initio Solid-state NMR Shieldings
Dian Schrauwen TCC Tuesday, June-20-2023 11:00 HG00.506 On-resonance infrared irradiation of interstellar ice analogues
Gerrit C. Groenenboom TCC Tuesday, June-13-2023 11:00 HG00.506 Diabatic states for CCH+
Kevin Perez Alvarez Groningen MONDAY, June-12-2023 13:30 HG02.032 Radiative Association of Diatomic Molecules: in the Interstellar Medium
Roel van de Ven TCC Tuesday, June-06-2023 11:00 HG00.506 Building blocks for accelerating conformational search using vibrational spectra
Joseph Salaris TCC Tuesday, May-30-2023 11:00 HG00.310 Kinetic Monte Carlo (KMC) simulation of interstellar ice layers
Brian Ferrari Leiden Tuesday, May-23-2023 11:00 HG00.303 Floating in Space: How to Treat the Weak Interaction between CO Molecules in Interstellar Ices
Bernd Ensing UvA Wednesday, May-17-2023 10:15 HG00.514 Chemical data science entering the fifth paradigm of scientific discoveryspectroscopy in thermotropic Liquid Crystals
Balakrishnan Naduvalath University of Nevada Monday, May-15-2023 11:00 HG00.303 Chemistry in the Extreme Quantum Regime
Laura Cattaneo Max-Planck-Institut,Heidelberg Thursday, May-11-2023 16:30 HG00.310 THz spectroscopy in thermotropic Liquid Crystals
Daniel Stuefer TCC Tuesday, May-9-2023 11:00 HG00.506
Etienne Walraven TCC Tuesday, April-11-2023 11:00 HG00.506 How to become the chosen one: Deterministic tweezer loading of ultracold molecules
Dipanshu Kumar TCC Tuesday, March-21-2023 11:00 HG02.028 Hybrid QM:QM methods for adsorption of ethanol in H-MFI
Jacqueline Zeitler TCC Tuesday, March-14-2023 11:00 HG02.028 tba
Kim Steenbakkers TCC Tuesday, March-7-2023 11:00 HG02.028 The rare-gas effect on Renner-Teller molecules
Tijs Karman TCC Tuesday, February-28-2023 11:00 HG02.028 Thermalization
Ad van der Avoird TCC Tuesday, February-14-2023 11:00 HG02.028 Rovibrational transition rates in molecular collisions for astrophysical modeling
Gilles de Wijs TCC Tuesday, February-07-2023 11:00 HG02.028 Progress report on GIPAW NMR shielding with spin-orbit
Aleksandra Kiuberis Groningen Thursday, December-08-2022 11:00 Zoom Theoretical study of exotic molecules
Dipanshu Kumar TCC Thursday, November-24-2022 11:00 HG00.506 Understanding the mechanism of water catalyzed reactions of 2-Methylbenzothiazole using metadynamics
Amjad Sharafeddien TCC Thursday, November-17-2022 11:00 HG00.506 Field control of molecular collisions
Ahmad Adam Wuppertal Thursday, November-10-2022 11:00 zoom The Internal Motion of a Free Radical: A Variational Approach
Nicolo' Villa Polimi Milano Thursday, November-03-2022 11:00 HG00.506 Modelling the adsorption of organic friction modifiers on steel surfaces
Roel van de Ven TCC Thursday, October-27-2022 11:00 HG00.506 Accelerating the conformational search by combining neural networks and vibrational spectroscopy
Kim Steenbakkers FELIX+TCC Thursday, October-20-2022 11:00 HG00.506 Probing covalent binding of noble gases: Proof of principle study with ArOH+
Carlos Rocha Leiden Thursday, October-06-2022 11:00 HG00.506 and Zoom Potential energy surfaces of astrochemically relevant molecules: a short story in several acts
Tom Speelman TCC Thursday, September-29-2022 11:00 HG00.506 Molecular Dynamics of CO2, H2O and H2 in Mg-MOF74
Marijn Man TCC Thursday, September-1-2022 11:00 HG03.085 and Zoom Practice for CHAINS -- short talk
Jop Wolffs TCC Tuesday, July-12-2022 15:00 HG03.054 and Zoom A DFT study of the magneto-elastic and magnetocaloric properties of new candidate materials for room temperature refrigeration
Gilles A. de Wijs TCC Tuesday, July-05-2022 11:00 HG02.053 and Zoom Developments concerning NMR parameters: testing and application
Lele Fang TCC Tuesday, June-28-2022 11:00 HG02.053 and Zoom Investigation of anion mobility in YOH with computational first-principles methods
Daria Galimberti TCC Tuesday, June-21-2022 11:00 HG03.085 and Zoom Vibrational Circular Dichroism from DFT-MD simulations
Bas van Beek VU Tuesday, June-14-2022 11:00 Zoom CAT: A Compound Attachment Tool for the construction of composite organic-inorganic chemical species
Dipanshu Kumar TCC Tuesday, June-07-2022 11:00 HG03.085 and Zoom Hybrid QM:QM methods for adsorption of ethanol in H-MFI
Prof. Gerrit Groenenboom TCC Tuesday, May-31-2022 11:00 HG03.085 and Zoom Computing intensities in Renner-Teller spectra
Pascal Vermeeren VU Tuesday, May-24-2022 11:00 Zoom Iminium Catalysis and the Story of Asynchronicity
Tijs Karman TCC Tuesday, May-10-2022 11:00 HG03.085 and zoom Improv
Bauke Smits Leiden Tuesday, April-26-2022 11:00 Zoom Accurate Description of the Quantum Dynamical Surface Temperature Effects on the Dissociative Chemisorption of H2 from Cu(111)
Malek Ben Khalifa KU Leuven Tuesday, April-05-2022 11:00 Zoom Inelastic scattering of interstellar Methyl isocyanide (CH3NC) by Helium : Cross-sections and rate coefficients for A− and E−CH3NC-He
Gijs Schaftenaar TCC Tuesday, March-29-2022 11:00 Zoom tba
Erwan Privat TCC Tuesday, March-22-2022 11:00 Zoom tba
Marijn Man TCC Tuesday, March-8-2022 11:00 Zoom tba
Prof. Herma Cuppen TCC Tuesday, February-22-2022 11:00 Zoom tba
Alberto Pérez de Alba Ortíz Utrecht Tuesday, February-15-2022 11:00 Zoom Traversing the free-energy pathways of intricate biomolecular processes
Etienne Walraven TCC Tuesday, February-8-2022 11:00 Zoom Nuclear tunneling events in low-temperature glasses
Ad van der Avoird TCC Tuesday, February-1-2022 11:00 Zoom The ammonia dimer story
Bernadette Mohr UvA Tuesday, December-14-2021 11:00 Zoom Rational discovery of cardiolipin-selective small molecules by coarse-grained high-throughput simulations
Saba Ghasemlou TCC Tuesday, November-23-2021 11:00 Zoom tba
Maximilian Menger Groningen Tuesday, November-16-2021 11:00 Zoom Non-adiabatic Molecular Dynamics: A data-driven approach
Prof. Herma Cuppen TCC Tuesday, November-02-2021 11:00 Zoom Energy dissipation and restructuring in interstellar ice
Jesús Pérez Ríos Fritz Haber Tuesday, October-26-2021 11:00 Zoom Few-body processes in atom-ion hybrid systems
Dipanshu Kumar TCC Tuesday, October-19-2021 11:00 Zoom Energy transfer in formaldehyde-graphene collision
Alice Cuzzocrea Twente Tuesday, October-05-2021 11:00 Zoom Modeling photo-excitations with quantum Monte Carlo
Prof. Gerrit Groenenboom TCC Tuesday, September-28-2021 11:00 Zoom Anharmonic vibrations
Caroline Stadler TCC Tuesday, July-27-2021 11:00 Zoom The gas-grain modelling of the chemical evolution of molecular clouds as a function of metallicity
Flavio Siro Brigiano VU Brussel Tuesday, July-22-2021 11:00 Zoom Reactivity at aqueous interfaces by enhanced sampling MD simulations
MSc Saba Ghasemlou TCC Tuesday, July-13-2021 11:00 Zoom Simulation of the phase transition in DL-methionine
Erwan Privat TCC Tuesday, July-06-2021 11:00 Zoom Quantum dynamics of the oxygen isotopic exchange: lifetimes of metastable states of the ozone intermediate complex
Fabian Berger HU Berlin Tuesday, June-29-2021 11:00 Zoom MD Simulations with Chemical Accuracy - Adsorption in Zeolites
Daria Galimberti TCC Tuesday, June-22-2021 11:00 Zoom Vibrational specrtra from MD simulations: strengths and weaknesses
Lieke Geessinck TCC Tuesday, June-15-2021 11:00 Zoom Potential energy surfaces of the tagged Renner Teller ion C2H+
Mattew D. Frye Durham University Tuesday, June-08-2021 11:00 Zoom tba
Prof. Herma Cuppen TCC Tuesday, June-01-2021 11:00 Zoom tba
MSc Kim Steenbakkers FELIX+TCC Tuesday, May-25-2021 11:00 Zoom Elucidation of Renner-Teller and spin-orbit splitting patterns for Ne-C2H+ weakly bound complex

History, 2011-2016

Meetings 2011-2016

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