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ACS Catalysis|September 6, 2023
Operando Modeling of Zeolite-Catalyzed Reactions Using First-Principles Molecular Dynamics SimulationsVeronique Van Speybroeck, Massimo Bocus, Pieter Cnudde, et al.
Journal of Chemical Theory and Computation|August 29, 2023
DFT-Quality Adsorption Simulations in Metal-Organic Frameworks Enabled by Machine Learning PotentialsRuben Goeminne, Louis Vanduyfhuys, Veronique Van Speybroeck, et al.
Annual Review of Physical Chemistry|February 23, 2026
First-Principles Simulations of Chemical Transformations in Nanoporous Materials and Industrial CatalystsVeronique Van Speybroeck, Wim Temmerman, Massimo Bocus, et al.
Journal of Chemical Theory and Computation|December 12, 2023
OGRe: Optimal Grid Refinement Protocol for Accurate Free Energy Surfaces and Its Application in Proton Hopping in Zeolites and 2D COF StackingSander Borgmans, Sven M J Rogge, Louis Vanduyfhuys, et al.
The Journal of Physical Chemistry. C, Nanomaterials and Interfaces|December 5, 2024
Long-Range and Coupled Rotor Dynamics in NO<sub>2</sub>-MIL-53(Al) by Classical Molecular DynamicsSrinidhi Mula, Joris Bierkens, Louis Vanduyfhuys, et al.
JACS Au|March 7, 2022
Mechanistic Characterization of Zeolite-Catalyzed Aromatic Electrophilic Substitution at Realistic Operating ConditionsMassimo Bocus, Louis Vanduyfhuys, Frank De Proft, et al.
Journal of Computational Chemistry|February 4, 2018
Extension of the QuickFF force field protocol for an improved accuracy of structural, vibrational, mechanical and thermal properties of metal-organic frameworksLouis Vanduyfhuys, Steven Vandenbrande, Jelle Wieme, et al.
Journal of Computational Chemistry|March 6, 2015
QuickFF: A program for a quick and easy derivation of force fields for metal-organic frameworks from ab initio inputLouis Vanduyfhuys, Steven Vandenbrande, Toon Verstraelen, et al.
ACS Applied Materials & Interfaces|September 27, 2019
Thermal Engineering of Metal-Organic Frameworks for Adsorption Applications: A Molecular Simulation PerspectiveJelle Wieme, Steven Vandenbrande, Aran Lamaire, et al.
Journal of Chemical Theory and Computation|June 10, 2024
Reaching Quantum Accuracy in Predicting Adsorption Properties for Ethane/Ethene in Zeolitic Imidazolate Framework-8 at Low Pressure RegimeSiddharth Ravichandran, Mahsa Najafi, Ruben Goeminne, et al.
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