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
20292015
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
1622011
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
1462010
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
1042007
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
922011
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
762015
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), 12B603, 2008
582008
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), 164108, 2007
582007
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
572013
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
562010
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
562008
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
482015
Q-Chem, version 3.0. Q-chem
Y Shao, L Fusti-Molnar, Y Jung, J Kussmann, C Ochsenfeld, ST Brown, ...
Inc.: Pittsburgh, PA, 2006
472006
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
462015
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
432016
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
432008
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
412011
Mobile Block Hessian approach with adjoined blocks: an efficient approach for the calculation of frequencies in macromolecules
A Ghysels, V Van Speybroeck, E Pauwels, D Van Neck, BR Brooks, ...
Journal of chemical theory and computation 5 (5), 1203-1215, 2009
382009
Mechanical properties from periodic plane wave quantum mechanical codes: the challenge of the flexible nanoporous MIL-47 (V) framework
DEP Vanpoucke, K Lejaeghere, V Van Speybroeck, M Waroquier, ...
The Journal of Physical Chemistry C 119 (41), 23752-23766, 2015
362015
Efficient calculation of QM/MM frequencies with the mobile block Hessian
A Ghysels, HL Woodcock III, JD Larkin, BT Miller, Y Shao, J Kong, ...
Journal of chemical theory and computation 7 (2), 496-514, 2011
342011
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