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Toon Verstraelen
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The ReaxFF reactive force-field: development, applications and future directions
TP Senftle, S Hong, MM Islam, SB Kylasa, Y Zheng, YK Shin, ...
npj Computational Materials 2 (1), 1-14, 2016
20432016
TAMkin: a versatile package for vibrational analysis and chemical kinetics
A Ghysels, T Verstraelen, K Hemelsoet, M Waroquier, V Van Speybroeck
Journal of chemical information and modeling 50 (9), 1736-1750, 2010
2062010
QuickFF: A program for a quick and easy derivation of force fields for metal‐organic frameworks from ab initio input
L Vanduyfhuys, S Vandenbrande, T Verstraelen, R Schmid, M Waroquier, ...
Journal of Computational Chemistry 36 (13), 1015-1027, 2015
2032015
Minimal basis iterative stockholder: atoms in molecules for force-field development
T Verstraelen, S Vandenbrande, F Heidar-Zadeh, L Vanduyfhuys, ...
Journal of Chemical Theory and Computation 12 (8), 3894-3912, 2016
2022016
Information-Theoretic Approaches to Atoms-in-Molecules: Hirshfeld Family of Partitioning Schemes
F Heidar-Zadeh, PW Ayers, T Verstraelen, I Vinogradov, ...
The Journal of Physical Chemistry A 122 (17), 4219-4245, 2017
1462017
Metal–organic frameworks as potential shock absorbers: the case of the highly flexible MIL-53(Al)
PG Yot, Z Boudene, J Macia, D Granier, L Vanduyfhuys, T Verstraelen, ...
Chemical Communications 50 (67), 9462-9464, 2014
1462014
ACKS2: Atom-condensed Kohn-Sham DFT approximated to second order
T Verstraelen, PW Ayers, V Van Speybroeck, M Waroquier
The Journal of chemical physics 138 (7), 2013
1392013
Thermodynamic insight in the high-pressure behavior of UiO-66: effect of linker defects and linker expansion
SMJ Rogge, J Wieme, L Vanduyfhuys, S Vandenbrande, G Maurin, ...
Chemistry of Materials 28 (16), 5721-5732, 2016
1342016
eReaxFF: a pseudoclassical treatment of explicit electrons within reactive force field simulations
MM Islam, G Kolesov, T Verstraelen, E Kaxiras, ACT Van Duin
Journal of chemical theory and computation 12 (8), 3463-3472, 2016
1312016
A comparison of barostats for the mechanical characterization of metal–organic frameworks
SMJ Rogge, L Vanduyfhuys, A Ghysels, M Waroquier, T Verstraelen, ...
Journal of chemical theory and computation 11 (12), 5583-5597, 2015
1282015
Vibrational modes in partially optimized molecular systems
A Ghysels, D Van Neck, V Van Speybroeck, T Verstraelen, M Waroquier
The Journal of chemical physics 126 (22), 2007
1262007
The electronegativity equalization method and the split charge equilibration applied to organic systems: Parametrization, validation, and comparison
T Verstraelen, V Van Speybroeck, M Waroquier
The Journal of chemical physics 131 (4), 2009
1092009
New functionalized metal-organic frameworks MIL-47-X (X = -Cl, -Br, -CH3, -CF3, -OH, -OCH3) : synthesis, characterization, and CO2 adsorption properties
S Biswas, DEP Vanpoucke, T Verstraelen, M Vandichel, S Couck, K Leus, ...
The Journal of Physical Chemistry C 117 (44), 22784-22796, 2013
1002013
Assessing the accuracy of new geminal-based approaches
P Tecmer, K Boguslawski, PA Johnson, PA Limacher, M Chan, ...
The Journal of Physical Chemistry A 118 (39), 9058-9068, 2014
992014
Hirshfeld-E partitioning: AIM charges with an improved trade-off between robustness and accurate electrostatics
T Verstraelen, PW Ayers, V Van Speybroeck, M Waroquier
Journal of Chemical Theory and Computation 9 (5), 2221-2225, 2013
942013
Extension of the quickff force field protocol for an improved accuracy of structural, vibrational, mechanical and thermal properties of metal-organic frameworks
L Vanduyfhuys, S Vandenbrande, J Wieme, M Waroquier, T Verstraelen, ...
Journal of computational chemistry 39 (16), 999-1011, 2018
862018
Ab initio parametrized force field for the flexible metal–organic framework Mil-53(Al)
L Vanduyfhuys, T Verstraelen, M Vandichel, M Waroquier, ...
Journal of chemical theory and computation 8 (9), 3217-3231, 2012
862012
MFI fingerprint: How pentasil-induced IR bands shift during zeolite nanogrowth
D Lesthaeghe, P Vansteenkiste, T Verstraelen, A Ghysels, ...
The Journal of Physical Chemistry C 112 (25), 9186-9191, 2008
822008
The monomer electron density force field (MEDFF): A physically inspired model for noncovalent interactions
S Vandenbrande, M Waroquier, VV Speybroeck, T Verstraelen
Journal of Chemical Theory and Computation 13 (1), 161-179, 2017
812017
Machine learning potentials for metal-organic frameworks using an incremental learning approach
S Vandenhaute, M Cools-Ceuppens, S DeKeyser, T Verstraelen, ...
npj Computational Materials 9 (1), 19, 2023
802023
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