Efficient Construction of Free Energy Profiles of Breathing Metal–Organic Frameworks Using Advanced Molecular Dynamics Simulations

por Demuynck, Ruben, Rogge, Sven M. J., Vanduyfhuys, Louis, Wieme, Jelle, Waroquier, Michel, Van Speybroeck, Veronique
Publicado 2017

On the intrinsic dynamic nature of the rigid UiO-66 metal–organic framework

por Hajek, Julianna, Caratelli, Chiara, Demuynck, Ruben, De Wispelaere, Kristof, Vanduyfhuys, Louis, Waroquier, Michel, Van Speybroeck, Veronique
Publicado 2018

How Chain Length and Branching Influence the Alkene Cracking Reactivity on H-ZSM-5

por Cnudde, Pieter, De Wispelaere, Kristof, Vanduyfhuys, Louis, Demuynck, Ruben, Van der Mynsbrugge, Jeroen, Waroquier, Michel, Van Speybroeck, Veronique
Publicado 2018

Protocol for Identifying Accurate Collective Variables in Enhanced Molecular Dynamics Simulations for the Description of Structural Transformations in Flexible Metal–Organic Framew...

por Demuynck, Ruben, Wieme, Jelle, Rogge, Sven M. J., Dedecker, Karen D., Vanduyfhuys, Louis, Waroquier, Michel, Van Speybroeck, Veronique
Publicado 2018