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Toon Verstraelen
Toon Verstraelen
Center for Molecular Modeling, Ghent Universty
Dirección de correo verificada de UGent.be - Página principal
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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
12292016
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
1662010
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
1532015
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
1162016
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
1162014
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
1092007
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
982016
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
982009
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
922013
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
912015
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
892013
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
822017
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
812016
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
802013
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
782012
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
742014
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
692010
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
682012
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
652008
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
622008
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