| 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 | 3243 | 2015 |
| 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 | 206 | 2010 |
| 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 | 199 | 2011 |
| 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 | 128 | 2015 |
| 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 | 126 | 2007 |
| 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 | 123 | 2011 |
| 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 | 108 | 2019 |
| Enantioselective Nickel‐Catalyzed Intramolecular Allylic Alkenylations Enabled by Reversible Alkenylnickel E/Z Isomerization C Yap, GMJ Lenagh‐Snow, SN Karad, W Lewis, LJ Diorazio, HW Lam Angewandte Chemie International Edition 56 (28), 8216-8220, 2017 | 94* | 2017 |
| 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 | 83 | 2015 |
| 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 | 82 | 2008 |
| 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 | 81 | 2016 |
| 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 | 74 | 2017 |
| 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 | 72 | 2013 |
| 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 | 71 | 2007 |
| 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 | 70 | 2008 |
| 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 | 68 | 2010 |
| 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 | 66 | 2020 |
| 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 | 66 | 2015 |
| 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 | 52 | 2015 |
| 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 | 52 | 2011 |