Nuclear quantum effects in metal-organic frameworks A. Lamaire, J. Wieme, S.M.J. Rogge, L. De Bruecker, V. Van Speybroeck ISBN/ISSN:PosterConference / event / venue Ab initio Modeling in Solid State ChemistryTorino, ItalyWednesday, 5 September, 2018 Read more about Nuclear quantum effects in metal-organic frameworks
Nuclear quantum effects in metal-organic frameworks A. Lamaire, J. Wieme, S.M.J. Rogge, L. De Bruecker, V. Van Speybroeck ISBN/ISSN:PosterConference / event / venue Path Integral Quantum Mechanics: From the Basics to the Latest DevelopmentsLausanne, SwitzerlandWednesday, 27 June, 2018 Read more about Nuclear quantum effects in metal-organic frameworks
A full computational characterization of the impact of defects on the mechanical stability and gas separation ability of MOFs S.M.J. Rogge, J. Wieme, R. Demuynck, L. Vanduyfhuys, S. Vandenbrande, T. Verstraelen, M. Waroquier, G. Maurin, V. Van Speybroeck ISBN/ISSN:TalkConference / event / venue docMOF SymposiumRaitenhaslach, GermanyMonday, 30 April, 2018 to Wednesday, 2 May, 2018 Read more about A full computational characterization of the impact of defects on the mechanical stability and gas separation ability of MOFs
Nuclear quantum effects in metal-organic frameworks A. Lamaire, J. Wieme, S.M.J. Rogge, L. De Bruecker, V. Van Speybroeck ISBN/ISSN:PosterConference / event / venue Solvay New Horizons Lectures in ChemistryZwijnaarde, BelgiumFriday, 1 June, 2018 Read more about Nuclear quantum effects in metal-organic frameworks
Towards modeling long-range disorder in MOFs: Development of a computational toolbox to extend the length scale in molecular simulations S.M.J. Rogge, R. Demuynck, A. De Vos, K. Hendrickx, K. Lejaeghere, G. Maurin, S. Vandenbrande, S. Vandenhaute, P. Van der Voort, L. Vanduyfhuys, T. Verstraelen, M. Waroquier, J. Wieme, V. Van Speybroeck ISBN/ISSN:Invited talkConference / event / venue CECAM workshop: Multi-scale modelling of flexible and disordered porous materialsParis, FranceMonday, 11 June, 2018 to Wednesday, 13 June, 2018 Read more about Towards modeling long-range disorder in MOFs: Development of a computational toolbox to extend the length scale in molecular simulations
Towards a molecular level understanding of chemical and physical phenomena in metal-organic frameworks J. Wieme, C. Caratelli, R. Demuynck, A. De Vos, J. Hajek, A.E.J. Hoffman, A. Lamaire, K. Lejaeghere, S.M.J. Rogge, S. Vandenbrande, L. Vanduyfhuys, M. Waroquier, V. Van Speybroeck ISBN/ISSN:TalkConference / event / venue Congrès français des MOFsParis, FranceWednesday, 16 May, 2018 to Thursday, 17 May, 2018 Read more about Towards a molecular level understanding of chemical and physical phenomena in metal-organic frameworks
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 MARVEL School on Variationally Enhanced Sampling 2017Lugano, SwitzerlandTuesday, 14 February, 2017 to Friday, 17 February, 2017 Read more about Benchmarking free energy methods for breathing in Metal-Organic Frameworks
Benchmarking systematic methods to identify appropriate collective variables in flexible metal-organic frameworks Read more about Benchmarking systematic methods to identify appropriate collective variables in flexible metal-organic frameworks
Mechanical (in)stability at increased temperature: why do nanopores breathe? Read more about Mechanical (in)stability at increased temperature: why do nanopores breathe?
Investigating the impact of localized defects on the thermal and mechanical properties of ZIF-8 Read more about Investigating the impact of localized defects on the thermal and mechanical properties of ZIF-8