Group Meetings Theoretical Chemistry


The Theoretical Chemistry group aims to organize an informal group meeting every two weeks. On this web page you can find the schedule for the upcoming group meetings.

If you have stumbled across some interesting science which you want to share with the group, or if you want some useful feedback on the status of your current research, please send an e-mail to E.Monfardini at science dot ru dot nl and we will plan you in for one of the next meetings.

Upcoming meetings

Thijs Geurts Thursday 24-March-2016 15.00 HG 00.058 Ion Mobility Calculations on Alkali Metal + Buffer Gas Systems, Using a 12-6-4 Potential Fit

Previous meetings

Person Date Time Location Topic
Ad van der Avoird Thursday 29-October-2015 14.00 HG 00.622 From the spectra of molecular complexes and scattering resonances to rate coefficients for astrophysical modeling
Boy Lankhaar Thursday 22-October-2015 11.00 HG 00.622 Zeeman effect in methanol
Joost van den Ende Tuesday 20-October-2015 15.00 HG 00.086 On the Sixth Blind Test of Organic Crystal-Structure Methods
dr. ir. Bernd Ensing Thursday 15-October-2015 11.30 HG 00.622 Molecular simulation of complex transitions
Daniel de Jong Tuesday 28-July-2015 14:30 - 15:00 HG01.058 Crystal Structure Prediction of Organic Compounds, Strategies for the Sixth Blind Test
Glenn Viveen Thursday 16-July-2015 15:30 - 16:00 HG 01.058 The mobility and sticking of CO2 on interstellar ice grains
Mark Koenis Wednesday 15-July-2015 14:30 - 15:00 HG 01.028 Aluminium and cation configurations in Ferrierite
Femke Bangma Tuesday 07-July-2015 16:30 - 17:00 HG01.058 Reactivity of C2H3+ and C3H4 (allene) with possible isomerisation products
Sjoerd Rijpkema Tuesday 30-June-2015 14:00 - 14:30 Hg00.308 A better understanding of the zeolite beta structure using DFT calculations and 1H and 27Al Solid State NMR
Adrien Fredon Monday 29-June-2015 16:00 - 16:30 HG01.058 Modelling the energy dissipation of exothermic reactions occuring on interstellar ices surfaces
Tijs Karman Wednesady 17-June-2015 16:30 - 17:30 HG00.310 Collision-induced absorption with anisotropic interactions: Theory and application to N2-N2
Thijs Smolders Thursday 28-May-2015 16:30 - 17:00 HG00.633 Simulations of a manganese cluster spin system in high magnetic fields
Eduardo Penteado Tuesday 19-May-2015 14:00 - 14:30 HG03.632 Spectroscopic constraints on CH3OH formation: CO mixed with CH3OH in ice sources towards Young Stellar Objects
Xander de Vries Tuesday 19-May-2015 11:00 - 11:30 HG00.633 Characterization of carbon dioxide ice for submillimeter observations
Prasenjit Roy Thursday 30-April-2015 14:30 - 15:00 HG03.632 Latent heat of magnetization of MnFeSiP-system
Guillaume Dhont Monday 20-April-2015 14:00 - 15:00 HG00.071 Qualitative analysis of few-body systems
Mark Koenis Thursday 16-April-2015 10:00 - 10:30 HG 02.032 Collision induced absorption in atmospheric gasses" and "Aluminium Positioning in Ferrierite
Prasenjit Roy Wednesday 01-April-2015 10:00 - 10:30 HG01.057 Pressure induced phase transition in Fe2P based crystals
Lei Song Tuesday 03-March-2015 16:00h - 17:15h HG01.058 Ab initio study of inelastic collision processes for astrochemical applications
Lei Song Wednesday 03-December-2014 14:30-15:30 HG00.633 Ab initio study of H+CO ro-vibrational inelastic collision for astrochemical applications
Xander de Vries Wednesday 19-November-2014 14:00-15:00 HG01.028 Markov chain limits in kinetic Monte Carlo simulations
Jorg Meijer (Leiden University) Friday 12-September-2014 14:00-15:00 HG01.060 Time to dissipate? - Energy conversion during surface chemical reactions from first principles
Davide Migliorini Thursday 10-July-2014 11:00-12:00 HG00.308 Graphene edge hydrogenation: a theoretical study
Adrien Fredon Wednesday 9-July-2014 11:00-12:00 HG00.633 Electronic relaxation in gaseous phase bio-relevant systems, toward modelling the photochemical stability of some constituents of life
Daniel T. de Jong Monday 7-July-2014 15:00-16:00 HG01.028 Bachelor research presentation: Molecular Dynamics of the alfa- and beta- polymorphs of DL-norleucine - Influence of the size of the simulation cell
Eduardo M. Penteado Monday 23-June-2014 15:00-15:30 HG00.058 Modelling the chemical evolution of molecular clouds as a function of metallicity
Joost van den Ende Thursday 15-May-2014 15:00-15:30 HG00.633 Solid-to-solid polymorphic transitions in amino acid crystals
Eduardo M. Penteado Monday 24-Mar-2014 15:00-15:30 HG01.058 What infrared spectroscopy can tell us on the structure of interstellar ices: the case of CO and CH3OH
Lei Song Monday 24-Mar-2014 15:30-16:00 HG01.058 Ab initio study of H+CO ro-vibration inelastic collision for astronomical applications
Simon Guckel Monday 03-Mar-2014 15:00-15:30 HG03.632 Depolarization of O(1D) in collisions with helium and neon
Leendertjan Karssemeijer Friday 31-Jan-2014 11:00-11:30 HG00.310 Long timescale dynamics of adsorbed CO on water ice surfaces
Dr. Liesbeth M. C. Janssen Friday 17-Jan-2014 11:30-12:15 HG00.071 Cracking the glass transition
Tijs Karman 04-12-2013 15:00 HG00.633 Collision-induced rotation-translation spectra of N2 pairs
Boy Lankhaar 10-07-2013 16:00 HG03.054 The equation-of-motion technique; ab initio calculations on Sc-He and Na-He
Tijs Karman 22-04-2013 16:30 HG00.633 Understanding collisions in molecular oxygen: towards accurate detection of greenhouse gas emission.
Tijs Karman 17-01-2013 14:00 HG01.057 Cold collision dynamics of Scandium
Xander de Vries 08-10-2012 16:30 HG02.028 Bachelor research presentation: Periodic calculations to obtain atomic charges for amino acids
Mark Verleg 08-10-2012 16:00 HG02.028 Bachelor research presentation: Calculations on the CO-CO2 potential energy surface
Eduardo Montardini Penteado 29-08-2012 16:00 HG00.086 Graduation plan presentation
Maxime Klusman 29-08-2012 16:45 HG00.086 Differential cross sections of helium collisions with molecules oxygen
Lei Song 23-07-2012 16:00 HG00.086 Graduation plan presentation
Joost van den Ende 18-07-2012 16:00 HG00.086 Modelling polymorphic transitions in molecular crystals
Jolijn Onvlee 11-07-2012 16:00 HG00.086 Order and disorder of amino acid crystals
Dick Tanis 14-05-2012 15:45 HG02.028 Three-dimensional potentials of the X2Π state of the OH-He complex
Leendertjan Karssemeijer 11-05-2012 15:30 HG02.028 Modeling Molecular Diffusion on Interstellar Dust Grains
Gleb Fedoseev (Leiden University) 23-04-2012 15:30 HG02.028 Efficient Surface Formation Route of Interstellar Hydroxylamine: NO hydrogenation
Leendertjan Karssemeijer 11-11-2011 11:00 HG02.032 IMM graduation plan presentation
Simone Casolo (University of Milan) 24-10-2011 15:30 HG03.085 The role of symmetry in designing graphene-based materials
Simone Tatoli 11-10-2011 16:00 HG03.054 Theoretical and computational study of reaction mechanisms in complex systems
Andreas Pedersen (University of Iceland) 26-09-2011 16:00 HG00.086 Towards long time scale simulations of ice using distributed computing
Marloes van Beek 31-08-2011 14:00 HG03.632 Photodissociation of ClO
Jolijn Onvlee 24-06-2011 09:15 HG00.062 Photodissociation of OH+ and H2O+
Ad van der Avoird 07-06-2011 16:00 HG03.632 Searching for resonances in molecular collisions
Koos Gubbels 11-05-2011 11:30 HG03.044 Cold collisions of small molecules with rare-gas atoms
Herma Cuppen 02-05-2011 15:45 HG03.632 Overview of Astrochemistry
Alexander Atamas (University of Leiden) 26-04-2011 15:45 HG03.632 Free energy calulations in clathrate structures.
Dennis Grimminck 13-04-2011 15:45 HG03.054 Theory of visible light absorption in atmospheric oxygen.
Leendertjan Karssemeijer 28-03-2011 15:45 HG02.028 Modeling kinetic processes in H2O:CO mixed interstellar ices.