| 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 | 741 | 2016 |
| 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 | 146 | 2010 |
| 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 | 124 | 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), 224102, 2007 | 104 | 2007 |
| 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 | 94 | 2014 |
| 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 | 84 | 2009 |
| 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 | 78 | 2016 |
| 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 | 76 | 2015 |
| 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 | 76 | 2013 |
| 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 | 74 | 2013 |
| 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 | 74 | 2012 |
| 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 | 73 | 2016 |
| 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 | 67 | 2013 |
| 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 | 67 | 2010 |
| 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 | 61 | 2014 |
| 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 | 59 | 2012 |
| 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 | 56 | 2008 |
| 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 | 55 | 2017 |
| 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 | 53 | 2008 |
| Computation of charge distribution and electrostatic potential in silicates with the use of chemical potential equalization models T Verstraelen, SV Sukhomlinov, V Van Speybroeck, M Waroquier, ... The Journal of Physical Chemistry C 116 (1), 490-504, 2012 | 52 | 2012 |
Paul W. AyersProfessor of Chemistry & Chemical Biology, McMaster UniversityVerified email at chemistry.mcmaster.ca
