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Journal of Chemical Theory and Computation|November 14, 2017
Efficient Construction of Free Energy Profiles of Breathing Metal-Organic Frameworks Using Advanced Molecular Dynamics SimulationsRuben Demuynck, Sven M J Rogge, Louis Vanduyfhuys, et al.The Journal of Chemical Physics|September 18, 2012
Analysis of the basis set superposition error in molecular dynamics of hydrogen-bonded liquids: application to methanolMarc Van Houteghem, Toon Verstraelen, An Ghysels, et al.Chemical Science|May 8, 2018
On the intrinsic dynamic nature of the rigid UiO-66 metal-organic frameworkJulianna Hajek, Chiara Caratelli, Ruben Demuynck, et al.Journal of Chemical Theory and Computation|October 19, 2018
Protocol for Identifying Accurate Collective Variables in Enhanced Molecular Dynamics Simulations for the Description of Structural Transformations in Flexible Metal-Organic FrameworksRuben Demuynck, Jelle Wieme, Sven M J Rogge, et al.Angewandte Chemie (International Ed. in English)|October 1, 2025
Best-Practice Reporting for Porous Materials Adsorption DataDaniel W Siderius, Jack D Evans, Paul Iacomi, et al.Journal of Chemical Theory and Computation|July 8, 2016
Minimal Basis Iterative Stockholder: Atoms in Molecules for Force-Field DevelopmentToon Verstraelen, Steven Vandenbrande, Farnaz Heidar-Zadeh, et al.ACS Catalysis|October 16, 2018
How Chain Length and Branching Influence the Alkene Cracking Reactivity on H-ZSM-5Pieter Cnudde, Kristof De Wispelaere, Louis Vanduyfhuys, et al.Chemistry of Materials : a Publication of the American Chemical Society|September 6, 2016
Thermodynamic Insight in the High-Pressure Behavior of UiO-66: Effect of Linker Defects and Linker ExpansionSven M J Rogge, Jelle Wieme, Louis Vanduyfhuys, et al.ACS Catalysis|September 14, 2020
Mechanistic Insight into the Framework Methylation of H-ZSM-5 for Varying Methanol Loadings and Si/Al Ratios Using First-Principles Molecular Dynamics SimulationsStefan A F Nastase, Pieter Cnudde, Louis Vanduyfhuys, et al.The Journal of Physical Chemistry. C, Nanomaterials and Interfaces|February 17, 2018
Elucidating the Vibrational Fingerprint of the Flexible Metal-Organic Framework MIL-53(Al) Using a Combined Experimental/Computational ApproachAlexander E J Hoffman, Louis Vanduyfhuys, Irena Nevjestić, et al.Pageof 3