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
pKa calculations based on advanced MD simulations T. De Meyer, B. Ensing, K. Hemelsoet, K. De Clerck, V. Van Speybroeck, E.J. Meijer ISBN/ISSN:PosterConference / event / venue CHAINS 2015Veldhoven, AmsterdamTuesday, 1 December, 2015 to Wednesday, 2 December, 2015 Read more about pKa calculations based on advanced MD simulations
Advanced molecular simulations of elementary steps in zeolite catalysis under reaction conditions K. De Wispelaere, S. Bailleul, V. Van Speybroeck ISBN/ISSN:TalkConference / event / venue 251st American Chemical Society (ACS) National MeetingSan Diego, CA, USASunday, 13 March, 2016 to Thursday, 17 March, 2016 Read more about Advanced molecular simulations of elementary steps in zeolite catalysis under reaction conditions
Advanced molecular simulations of elementary steps in zeolite catalysis K. De Wispelaere, S. Bailleul, V. Van Speybroeck ISBN/ISSN:TalkConference / event / venue XVIIth Netherlands' Catalysis and Chemistry Conference (NCCC XVII)Noordwijkerhout, The NetherlandsMonday, 7 March, 2016 to Wednesday, 9 March, 2016 Read more about Advanced molecular simulations of elementary steps in zeolite catalysis
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
pKa calculations based on advanced MD simulations T. De Meyer, B. Ensing, K. Hemelsoet, K. De Clerck, V. Van Speybroeck, E.J. Meijer 58ISBN/ISSN:PosterConference / event / venue Holland Research School of Molecular Chemistry Symposium 2015Vrije Universiteit, Amsterdam, The NetherlandsThursday, 5 November, 2015 Read more about pKa calculations based on advanced MD simulations