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
Bridging the gap between conceptual DFT and polarizable force fields T. Verstraelen ISBN/ISSN:TalkConference / event / venue International Conference on Chemical Bonding (ICCB2015)Lihue, HI, USThursday, 2 July, 2015 to Monday, 6 July, 2015 Read more about Bridging the gap between conceptual DFT and polarizable force fields
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
Understanding The Flexibility In Metal-Organic Frameworks From molecular To Thermodynamic Insights L. Vanduyfhuys, S. Vandenbrande, R. Demuynck, S.M.J. Rogge, A. Ghysels, T. Verstraelen, M. Waroquier, V. Van Speybroeck ISBN/ISSN:KeynoteConference / event / venue CHITEL2015Torino, ItalySunday, 26 July, 2015 to Friday, 31 July, 2015 Read more about Understanding The Flexibility In Metal-Organic Frameworks From molecular To Thermodynamic Insights
A comparison of barostats for the mechanical characterisation of MOFs S.M.J. Rogge, L. Vanduyfhuys, T. Verstraelen, M. Waroquier, G. Maurin, V. Van Speybroeck ISBN/ISSN:PosterConference / event / venue Hands-on workshop density-functional theory and beyond: First-principles simulations of molecules and materialsBerlin, GermanyMonday, 13 July, 2015 to Thursday, 23 July, 2015 Read more about A comparison of barostats for the mechanical characterisation of MOFs
Hirshfeld-I charges: from molecules to solids: implementation, pitfalls and applications D.E.P. Vanpoucke, S. Cottenier, T. Verstraelen, V. Van Speybroeck, S. Van Damme, P. Bultinck, I. Van Driessche ISBN/ISSN:PosterConference / event / venue Quantum Chemistry in BelgiumNamur, BelgiumThursday, 23 January, 2014 Read more about Hirshfeld-I charges: from molecules to solids: implementation, pitfalls and applications
Modeling breathing of Mil-53: from force fields to thermodynamic insights L. Vanduyfhuys, T. Verstraelen, A. Ghysels, S. Vandenbrande, R. Demuynck, S.M.J. Rogge, R. Schmid, G. Maurin, M. Waroquier, V. Van Speybroeck ISBN/ISSN:PosterConference / event / venue Flexibility and disorder in Metal-Organic FrameworksParis, FranceWednesday, 3 June, 2015 to Friday, 5 June, 2015 Read more about Modeling breathing of Mil-53: from force fields to thermodynamic insights
Application of charge schemes to study reactivity of Metal-Organic Frameworks (MOFs) Read more about Application of charge schemes to study reactivity of Metal-Organic Frameworks (MOFs)