Combining experimental and computational research to investigate the properties of Metal-Organic Frameworks A.E.J. Hoffman Master of Science in Engineering Physics2017Supervisors Prof. Dr. ir. Veronique Van Speybroeck, Prof. Dr. H. Vrielinck Read more about Combining experimental and computational research to investigate the properties of Metal-Organic Frameworks
Application of flexible metal-organic frameworks as nanosized shock absorbers R. Claeys Master of Science in Engineering Physics2017Supervisors Prof. Dr. ir. Veronique Van Speybroeck Read more about Application of flexible metal-organic frameworks as nanosized shock absorbers
Ab initio computed AIM densities as the basis for complete non-covalent force fields S. Vandenbrande, M. Waroquier, L. Vanduyfhuys, V. Van Speybroeck, T. Verstraelen ISBN/ISSN:PosterConference / event / venue Density- and response density-based models for Intermolecular Interactions in Molecular Assemblies and in SolidsNancy, FranceMonday, 20 June, 2016 to Thursday, 23 June, 2016 Read more about Ab initio computed AIM densities as the basis for complete non-covalent force fields
Density-functional theory and experiment: a match made in heaven or in hell? K. Lejaeghere, V. Van Speybroeck, L. Vanduyfhuys, T. Verstraelen, S. Cottenier ISBN/ISSN:TalkConference / event / venue ICAMM 2016Rennes, FranceMonday, 5 September, 2016 to Wednesday, 7 September, 2016 Read more about Density-functional theory and experiment: a match made in heaven or in hell?
Investigating the heat capacity of metal-organic frameworks via path integral molecular dynamics simulations J. Wieme, L. Vanduyfhuys, S.M.J. Rogge, S. Vandenbrande, V. Van Speybroeck ISBN/ISSN:PosterConference / event / venue CECAM/Psi-k school on Path Integral Quantum Mechanics: Theory, Simulation and ApplicationLausanne, SwitzerlandMonday, 13 June, 2016 to Friday, 17 June, 2016 Read more about Investigating the heat capacity of metal-organic frameworks via path integral molecular dynamics simulations
Unraveling the breathing in Metal-Organic Frameworks: from force fields to thermodynamic insights L. Vanduyfhuys, S. Vandenbrande, R. Demuynck, S.M.J. Rogge, A. Ghysels, T. Verstraelen, M. Waroquier, V. Van Speybroeck ISBN/ISSN:TalkConference / event / venue EUROMAT2015Warsaw, PolandSunday, 20 September, 2015 to Thursday, 24 September, 2015 Read more about Unraveling the breathing in Metal-Organic Frameworks: from force fields to thermodynamic insights
Constructing complete non-covalent force fields based on ab initio monomer densities S. Vandenbrande, L. Vanduyfhuys, M. Waroquier, V. Van Speybroeck, T. Verstraelen ISBN/ISSN:TalkConference / event / venue Solvay Workshop - Conceptual Quantum Chemistry: Present Aspects and Challenges for the FutureBrussels, BelgiumTuesday, 5 April, 2016 to Friday, 8 April, 2016 Read more about Constructing complete non-covalent force fields based on ab initio monomer densities
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
Force fields derived from electronic structure computations T. Verstraelen, S. Vandenbrande, L. Vanduyfhuys, V. Van Speybroeck ISBN/ISSN:TalkConference / event / venue IAP 7/05, PL3 Meeting “Multiscale modeling and model guided design”Ghent, BelgiumTuesday, 1 March, 2016 Read more about Force fields derived from electronic structure computations
Uncertainty prediction in molecular simulations using ab initio derived force fields Read more about Uncertainty prediction in molecular simulations using ab initio derived force fields