Extension of the QuickFF force field protocol for an improved accuracy of structural, vibrational, mechanical and thermal properties of metal–organic frameworks

por Vanduyfhuys, Louis, Vandenbrande, Steven, Wieme, Jelle, Waroquier, Michel, Verstraelen, Toon, Van Speybroeck, Veronique
Publicado 2018

Thermal Engineering of Metal–Organic Frameworks for Adsorption Applications: A Molecular Simulation Perspective

por Wieme, Jelle, Vandenbrande, Steven, Lamaire, Aran, Kapil, Venkat, Vanduyfhuys, Louis, Van Speybroeck, Veronique
Publicado 2019

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

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

Thermodynamic Insight in the High-Pressure Behavior of UiO-66: Effect of Linker Defects and Linker Expansion

por Rogge, Sven M. J., Wieme, Jelle, Vanduyfhuys, Louis, Vandenbrande, Steven, Maurin, Guillaume, Verstraelen, Toon, Waroquier, Michel, Van Speybroeck, Veronique
Publicado 2016

Elucidating the Vibrational Fingerprint of the Flexible Metal–Organic Framework MIL-53(Al) Using a Combined Experimental/Computational Approach

por Hoffman, Alexander E. J., Vanduyfhuys, Louis, Nevjestić, Irena, Wieme, Jelle, Rogge, Sven M. J., Depauw, Hannes, Van Der Voort, Pascal, Vrielinck, Henk, Van Speybroeck, Veronique
Publicado 2018

Crystals springing into action: metal–organic framework CUK-1 as a pressure-driven molecular spring

por Iacomi, Paul, Lee, Ji Sun, Vanduyfhuys, Louis, Cho, Kyung Ho, Fertey, Pierre, Wieme, Jelle, Granier, Dominique, Maurin, Guillaume, Van Speybroeck, Veronique, Chang, Jong-San, Yot, Pascal G.
Publicado 2021