Extracting complete non-covalent force fields from ab initio computed electron densities S. Vandenbrande, T. Verstraelen, L. Vanduyfhuys, M. Waroquier, V. Van Speybroeck ISBN/ISSN:PosterConference / event / venue Quantum Chemistry in Belgium 12Leuven, BelgiumTuesday, 16 February, 2016 Read more about Extracting complete non-covalent force fields from ab initio computed electron densities
Metal-organic frameworks under pressure: A thermodynamic exploration S.M.J. Rogge, J. Wieme, L. Vanduyfhuys, A. Ghysels, M. Waroquier, T. Verstraelen, G. Maurin, V. Van Speybroeck ISBN/ISSN:TalkConference / event / venue MolSim 2016: Understanding Molecular SimulationsAmsterdam, The NetherlandsFriday, 8 January, 2016 Read more about Metal-organic frameworks under pressure: A thermodynamic exploration
Advanced molecular simulations to accurately characterize metal-organic frameworks J. Wieme, L. Vanduyfhuys, K. Lejaeghere, S.M.J. Rogge, V. Van Speybroeck ISBN/ISSN:PosterConference / event / venue MolSimAmsterdam, NetherlandsMonday, 4 January, 2016 to Friday, 15 January, 2016 Read more about Advanced molecular simulations to accurately characterize metal-organic frameworks
Benchmarking free energy methods for breathing in Metal-Organic Frameworks R. Demuynck, L. Vanduyfhuys, A. Ghysels, S.M.J. Rogge, V. Van Speybroeck ISBN/ISSN:PosterConference / event / venue IAP Annual MeetingHasselt, BelgiumFriday, 11 September, 2015 Read more about Benchmarking free energy methods for breathing in Metal-Organic Frameworks
Minimal Basis Iterative Stockholder: a Concise and Reliable Representation of the Electron Density T. Verstraelen, L. Vanduyfhuys, S. Vandenbrande, M. Waroquier, V. Van Speybroeck ISBN/ISSN:PosterConference / event / venue Annual IAP MeetingHasselt, BelgiumFriday, 11 September, 2015 Read more about Minimal Basis Iterative Stockholder: a Concise and Reliable Representation of the Electron Density
Minimal Basis Iterative Stockholder: a Self-Consistent Hirshfeld Method Tailored to Force-Field Development T. Verstraelen, S. Vandenbrande, L. Vanduyfhuys, V. Van Speybroeck ISBN/ISSN:TalkConference / event / venue Chemical Physics SymposiumWaterloo, ON, CanadaFriday, 6 November, 2015 to Sunday, 8 November, 2015 Read more about Minimal Basis Iterative Stockholder: a Self-Consistent Hirshfeld Method Tailored to Force-Field Development
Recent Developments in Hirshfeld Density Partitioning Methods T. Verstraelen, S. Vandenbrande, L. Vanduyfhuys, V. Van Speybroeck ISBN/ISSN:TalkConference / event / venue FEMS EUROMAT 2015Warsaw, PolandSunday, 20 September, 2015 to Thursday, 24 September, 2015 Read more about Recent Developments in Hirshfeld Density Partitioning Methods
Insights in the Behaviour of Metal-Organic Frameworks through Molecular Modeling: from Force Field Derivation to Thermodynamic Analysis L. Vanduyfhuys Wed, 04/11/2015Ghent University AULA, Voldersstraat, Ghenthttp://hdl.handle.net/1854/LU-6976303Supervisors Prof. Dr. ir. Veronique Van Speybroeck Read more about Insights in the Behaviour of Metal-Organic Frameworks through Molecular Modeling: from Force Field Derivation to Thermodynamic Analysis
Advanced molecular simulations to accurately characterize metal-organic frameworks J. Wieme, L. Vanduyfhuys, K. Lejaeghere, S.M.J. Rogge, M. Waroquier, V. Van Speybroeck ISBN/ISSN:PosterConference / event / venue IAP Annual MeetingHasselt, BelgiumFriday, 11 September, 2015 Read more about Advanced molecular simulations to accurately characterize metal-organic frameworks
Explicit sampling of the unit cell shape for a more accurate estimation of the free energy profile for flexible crystals S. Caroes Master of Science in Physics and Astronomy2016Supervisors Prof. Dr. ir. A. Ghysels, Prof. Dr. ir. Veronique Van Speybroeck Read more about Explicit sampling of the unit cell shape for a more accurate estimation of the free energy profile for flexible crystals