| 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 | 2456 | 2016 |
| 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 | 255 | 2016 |
| 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 | 214 | 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 | 212 | 2010 |
| 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 | 172 | 2017 |
| 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 | 156 | 2014 |
| 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), 2013 | 150 | 2013 |
| eReaxFF: a pseudoclassical treatment of explicit electrons within reactive force field simulations MM Islam, G Kolesov, T Verstraelen, E Kaxiras, ACT Van Duin Journal of chemical theory and computation 12 (8), 3463-3472, 2016 | 145 | 2016 |
| 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 | 143 | 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 | 139 | 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 | 134 | 2007 |
| Machine learning potentials for metal-organic frameworks using an incremental learning approach S Vandenhaute, M Cools-Ceuppens, S DeKeyser, T Verstraelen, ... npj Computational Materials 9 (1), 19, 2023 | 126 | 2023 |
| 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 | 120 | 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), 2009 | 113 | 2009 |
| 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 | 101 | 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 | 101 | 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 | 93 | 2012 |
| ReaxFF Parameter Optimization with Monte-Carlo and Evolutionary Algorithms: Guidelines and Insights G Shchygol, A Yakovlev, T Trnka, ACT van Duin, T Verstraelen Journal of chemical theory and computation, 2019 | 91 | 2019 |
| Extension of the quickff force field protocol for an improved accuracy of structural, vibrational, mechanical and thermal properties of metal-organic frameworks L Vanduyfhuys, S Vandenbrande, J Wieme, M Waroquier, T Verstraelen, ... Journal of computational chemistry 39 (16), 999-1011, 2018 | 91 | 2018 |
| 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 | 88 | 2008 |
Paul W. AyersProfessor of Chemistry & Chemical Biology, McMaster UniversityVerified email at chemistry.mcmaster.ca
