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
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 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 Benchmarking free energy methods for breathing in Metal-Organic Frameworks
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
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 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 Advanced molecular simulations to accurately characterize metal-organic frameworks
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
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
DFT and experiment: a match made in heaven or in hell? K. Lejaeghere, L. Vanduyfhuys, V. Van Speybroeck, S. Cottenier ISBN/ISSN:Invited talkConference / event / venue Abidev2015Liège, BelgiumTuesday, 28 April, 2015 to Thursday, 30 April, 2015 Read more about DFT and experiment: a match made in heaven or in hell?
Molecular-level understanding of phase transformations and free energy profiles of flexible materials Read more about Molecular-level understanding of phase transformations and free energy profiles of flexible materials
A thermodynamic approach to efficient sampling of the unit cell shape for flexible crystals Read more about A thermodynamic approach to efficient sampling of the unit cell shape for flexible crystals