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An Ghysels
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Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
Y Shao, Z Gan, E Epifanovsky, ATB Gilbert, M Wormit, J Kussmann, ...
Molecular Physics 113 (2), 184-215, 2015
30102015
First principle kinetic studies of zeolite-catalyzed methylation reactions
V Van Speybroeck, J Van der Mynsbrugge, M Vandichel, K Hemelsoet, ...
Journal of the American Chemical Society 133 (4), 888-899, 2011
1972011
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
1912010
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
1222007
Normal mode analysis in zeolites: toward an efficient calculation of adsorption entropies
BA De Moor, A Ghysels, MF Reyniers, V Van Speybroeck, M Waroquier, ...
Journal of Chemical Theory and Computation 7 (4), 1090-1101, 2011
1142011
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
1042015
Permeability of membranes in the liquid ordered and liquid disordered phases
A Ghysels, A Krämer, RM Venable, WE Teague Jr, E Lyman, K Gawrisch, ...
Nature communications 10 (1), 5616, 2019
882019
Water coordination and dehydration processes in defective UiO-66 type metal organic frameworks
M Vandichel, J Hajek, A Ghysels, A De Vos, M Waroquier, ...
CrystEngComm 18 (37), 7056-7069, 2016
732016
Shape-selective diffusion of olefins in 8-ring solid acid microporous zeolites
A Ghysels, SLC Moors, K Hemelsoet, K De Wispelaere, M Waroquier, ...
The Journal of Physical Chemistry C 119 (41), 23721-23734, 2015
722015
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
712008
On the thermodynamics of framework breathing: A free energy model for gas adsorption in MIL-53
A Ghysels, L Vanduyfhuys, M Vandichel, M Waroquier, V Van Speybroeck, ...
The Journal of Physical Chemistry C 117 (22), 11540-11554, 2013
692013
Comparative study of various normal mode analysis techniques based on partial Hessians
A Ghysels, V Van Speybroeck, E Pauwels, S Catak, BR Brooks, ...
Journal of computational chemistry 31 (5), 994-1007, 2010
682010
Vibrational subsystem analysis: A method for probing free energies and correlations in the harmonic limit
HL Woodcock, W Zheng, A Ghysels, Y Shao, J Kong, BR Brooks
The Journal of chemical physics 129 (21), 2008
682008
Cartesian formulation of the mobile block Hessian approach to vibrational analysis in partially optimized systems
A Ghysels, D Van Neck, M Waroquier
The Journal of chemical physics 127 (16), 2007
672007
Position-dependent diffusion tensors in anisotropic media from simulation: oxygen transport in and through membranes
A Ghysels, RM Venable, RW Pastor, G Hummer
Journal of chemical theory and computation 13 (6), 2962-2976, 2017
622017
Complex reaction environments and competing reaction mechanisms in zeolite catalysis: insights from advanced molecular dynamics
K De Wispelaere, B Ensing, A Ghysels, EJ Meijer, V Van Speybroeck
Chemistry–A European Journal 21 (26), 9385-9396, 2015
622015
Membrane permeability of small molecules from unbiased molecular dynamics simulations
A Krämer, A Ghysels, E Wang, RM Venable, JB Klauda, BR Brooks, ...
The Journal of Chemical Physics 153 (12), 2020
542020
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Y Shao, Z Gan, E Epifanovsky, ATB Gilbert, M Wormit, J Kussmann, ...
Chem. Commun 54, 6883-6886, 2018
542018
Experimental and theoretical IR study of methanol and ethanol conversion over H-SAPO-34
K Hemelsoet, A Ghysels, D Mores, K De Wispelaere, V Van Speybroeck, ...
Catalysis today 177 (1), 12-24, 2011
522011
Q-Chem, version 3.0. Q-chem
Y Shao, L Fusti-Molnar, Y Jung, J Kussmann, C Ochsenfeld, ST Brown, ...
Inc.: Pittsburgh, PA, 2007
492007
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