Minimal Basis Iterative Stockholder (MBIS) Atoms-in-Molecules for Force-Field Development T. Verstraelen, S. Vandenbrande, L. Vanduyfhuys, M. Waroquier, V. Van Speybroeck ISBN/ISSN:PosterConference / event / venue Quantum Chemistry in Belgium 12Leuven, BelgiumTuesday, 16 February, 2016 Read more about Minimal Basis Iterative Stockholder (MBIS) Atoms-in-Molecules for Force-Field Development
Predicting sound in planetary inner cores using quantum physics J. Jaeken, A. Rivoldini, T. Van Hoolst, V. Van Speybroeck, M. Waroquier, S. Cottenier ISBN/ISSN:PosterConference / event / venue VSC user dayAntwerp, BelgiumMonday, 30 November, 2015 Read more about Predicting sound in planetary inner cores using quantum physics
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 Euromat2015Warschau, PolandMonday, 21 September, 2015 to Wednesday, 23 September, 2015 Read more about Extracting complete non-covalent force fields from ab initio computed electron densities
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
Catalytic role of UiO-66 and UiO-66-NH2 in Fischer esterification: a mechanistic study C. Caratelli, J. Hajek, G. Cirujano, A. Corma, M. Waroquier, F.X. Llabres i Xamena, V. Van Speybroeck ISBN/ISSN:PosterConference / event / venue NCCC XVIINoordwijkerhout, The NetherlandsMonday, 7 March, 2016 to Wednesday, 9 March, 2016 Read more about Catalytic role of UiO-66 and UiO-66-NH2 in Fischer esterification: a mechanistic study
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
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
Combined Theoretical and Experimental Study on the Influence of Zeolitic Acid Strength on the Methanol Conversion Process K. De Wispelaere, M. Westgård Erichsen, K. Hemelsoet, S.L. Moors, T. Deconinck, S. Svelle, M. Waroquier, U. Olsbye, V. Van Speybroeck ISBN/ISSN:PosterConference / event / venue IAP Annual MeetingHasselt, BelgiumFriday, 11 September, 2015 Read more about Combined Theoretical and Experimental Study on the Influence of Zeolitic Acid Strength on the Methanol Conversion Process
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
Mechanistic studies of reactions on UiO-66 type Metal-Organic Frameworks J. Hajek, M. Vandichel, M. Waroquier, V. Van Speybroeck, B. Van de Voorde, B. Bueken, D. De Vos ISBN/ISSN:PosterConference / event / venue EUROMOF2015Potsdam am Templiner See (Berlin), GermanySunday, 11 October, 2015 to Wednesday, 14 October, 2015 Read more about Mechanistic studies of reactions on UiO-66 type Metal-Organic Frameworks