Artykuły udostępnione publicznie: - Toon VerstraelenWięcej informacji
Niedostępne w żadnym miejscu: 27
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
Upoważnienia: US National Institutes of Health, Research Foundation (Flanders)
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
Upoważnienia: Research Foundation (Flanders)
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
Upoważnienia: Research Foundation (Flanders)
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
Upoważnienia: Research Foundation (Flanders)
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
Upoważnienia: Research Foundation (Flanders)
Modeling Gas Adsorption in Flexible Metal-Organic Frameworks via Hybrid Monte Carlo/Molecular Dynamics Schemes
SMJ Rogge, R Goeminne, R Demuynck, JJ Gutiérrez‐Sevillano, ...
Advanced Theory and Simulations 2 (4), 1800177, 2019
Upoważnienia: Research Foundation (Flanders), European Commission
The significance of parameters in charge equilibration models
T Verstraelen, P Bultinck, V Van Speybroeck, PW Ayers, D Van Neck, ...
Journal of Chemical Theory and Computation 7 (6), 1750-1764, 2011
Upoważnienia: Research Foundation (Flanders)
When is the Fukui function not normalized? The danger of inconsistent energy interpolation models in density functional theory
F Heidar-Zadeh, RA Miranda-Quintana, T Verstraelen, P Bultinck, ...
Journal of Chemical Theory and Computation 12 (12), 5777-5787, 2016
Upoważnienia: Research Foundation (Flanders), Natural Sciences and Engineering Research …
Direct computation of parameters for accurate polarizable force fields
T Verstraelen, S Vandenbrande, PW Ayers
The Journal of Chemical Physics 141 (19), 2014
Upoważnienia: Research Foundation (Flanders)
IOData: A python library for reading, writing, and converting computational chemistry file formats and generating input files
T Verstraelen, W Adams, L Pujal, A Tehrani, BD Kelly, L Macaya, F Meng, ...
Journal of Computational Chemistry 42 (6), 458-464, 2021
Upoważnienia: Research Foundation (Flanders), Natural Sciences and Engineering Research …
DFT-Quality adsorption simulations in metal–organic frameworks enabled by machine learning Potentials
R Goeminne, L Vanduyfhuys, V Van Speybroeck, T Verstraelen
Journal of Chemical Theory and Computation 19 (18), 6313-6325, 2023
Upoważnienia: Research Foundation (Flanders)
Conformational Sampling of Macrocyclic Alkenes Using a Kennard Stone-Based Algorithm
DD Claeys, T Verstraelen, E Pauwels, CV Stevens, M Waroquier, ...
The Journal of Physical Chemistry A 114 (25), 6879-6887, 2010
Upoważnienia: Research Foundation (Flanders)
Influence of protein environment on the electron paramagnetic resonance properties of flavoprotein radicals: a QM/MM study
E Pauwels, R Declerck, T Verstraelen, B De Sterck, CWM Kay, ...
The Journal of Physical Chemistry B 114 (49), 16655-16665, 2010
Upoważnienia: Research Foundation (Flanders)
Md-tracks: a productive solution for the advanced analysis of molecular dynamics and monte carlo simulations
T Verstraelen, M Van Houteghem, V Van Speybroeck, M Waroquier
Journal of Chemical Information and Modeling 48 (12), 2414-2424, 2008
Upoważnienia: Research Foundation (Flanders)
The gradient curves method: An improved strategy for the derivation of molecular mechanics valence force fields from ab initio data
T Verstraelen, D Van Neck, PW Ayers, V Van Speybroeck, M Waroquier
Journal of Chemical Theory and Computation 3 (4), 1420-1434, 2007
Upoważnienia: Research Foundation (Flanders)
The influence of Ser-154, Cys-113, and the phosphorylated threonine residue on the catalytic reaction mechanism of Pin1
E Vohringer-Martinez, T Verstraelen, PW Ayers
The Journal of Physical Chemistry B 118 (33), 9871-9880, 2014
Upoważnienia: Research Foundation (Flanders)
Catalytic Performance of Vanadium MIL‐47 and Linker‐Substituted Variants in the Oxidation of Cyclohexene: A Combined Theoretical and Experimental Approach
M Vandichel, S Biswas, K Leus, J Paier, J Sauer, T Verstraelen, ...
ChemPlusChem 79 (8), 1183-1197, 2014
Upoważnienia: Research Foundation (Flanders), European Commission
Diphosphonylation of aromatic diazaheterocycles and theoretical rationalization of product yields
A De Blieck, S Catak, W Debrouwer, J Drabowicz, K Hemelsoet, ...
European Journal of Organic Chemistry 2013 (6), 1058-1067, 2013
Upoważnienia: Research Foundation (Flanders)
Temperature study of a glycine radical in the solid state adopting a DFT periodic approach: vibrational analysis and comparison with EPR experiments
E Pauwels, T Verstraelen, H De Cooman, V Van Speybroeck, ...
The Journal of Physical Chemistry B 112 (25), 7618-7630, 2008
Upoważnienia: Research Foundation (Flanders)
The local response of global descriptors
F Heidar-Zadeh, S Fias, E Vöhringer-Martinez, T Verstraelen, PW Ayers
Theoretical Chemistry Accounts 136, 1-9, 2017
Upoważnienia: Research Foundation (Flanders), Natural Sciences and Engineering Research …
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