Toon Verstraelen
Title
Cited by
Cited by
Year
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
4782016
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
1272010
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
1032015
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), 224102, 2007
942007
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
872014
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), 044127, 2009
792009
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
672012
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
642013
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
642013
Opposite regiospecific ring opening of 2-(cyanomethyl)aziridines by hydrogen bromide and benzyl bromide: experimental study and theoretical rationalization
S Catak, M D’hooghe, T Verstraelen, K Hemelsoet, A Van Nieuwenhove, ...
The Journal of organic chemistry 75 (13), 4530-4541, 2010
592010
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
582016
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
572015
Assessment of atomic charge models for gas-phase computations on polypeptides
T Verstraelen, E Pauwels, F De Proft, V Van Speybroeck, P Geerlings, ...
Journal of chemical theory and computation 8 (2), 661-676, 2012
542012
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
522016
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), 074108, 2013
522013
ZEOBUILDER: A GUI toolkit for the construction of complex molecular structures on the nanoscale with building blocks
T Verstraelen, V Van Speybroeck, M Waroquier
Journal of chemical information and modeling 48 (7), 1530-1541, 2008
512008
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
502008
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
462014
Computation of charge distribution and electrostatic potential in silicates with the use of chemical potential equalization models
T Verstraelen, SV Sukhomlinov, V Van Speybroeck, M Waroquier, ...
The Journal of Physical Chemistry C 116 (1), 490-504, 2012
462012
Calculating reaction rates with partial Hessians: Validation of the mobile block Hessian approach
A Ghysels, V Van Speybroeck, T Verstraelen, D Van Neck, M Waroquier
Journal of chemical theory and computation 4 (4), 614-625, 2008
422008
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Articles 1–20