| 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 | 203 | 2015 |
| 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 | 202 | 2016 |
| 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 | 146 | 2014 |
| 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 | 134 | 2016 |
| Thermodynamic insight into stimuli-responsive behaviour of soft porous crystals L Vanduyfhuys, SMJ Rogge, J Wieme, S Vandenbrande, G Maurin, ... Nature communications 9 (1), 204, 2018 | 132 | 2018 |
| 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 | 127 | 2015 |
| Mechanical energy storage performance of an aluminum fumarate metal–organic framework PG Yot, L Vanduyfhuys, E Alvarez, J Rodriguez, JP Itié, P Fabry, N Guillou, ... Chemical science 7 (1), 446-450, 2016 | 120 | 2016 |
| Elucidating the vibrational fingerprint of the flexible metal–organic framework MIL-53 (Al) using a combined experimental/computational approach AEJ Hoffman, L Vanduyfhuys, I Nevjestić, J Wieme, SMJ Rogge, ... The Journal of Physical Chemistry C 122 (5), 2734-2746, 2018 | 92 | 2018 |
| Thermal engineering of metal–organic frameworks for adsorption applications: a molecular simulation perspective J Wieme, S Vandenbrande, A Lamaire, V Kapil, L Vanduyfhuys, ... ACS applied materials & interfaces 11 (42), 38697-38707, 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 | 86 | 2018 |
| 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 | 86 | 2012 |
| How chain length and branching influence the alkene cracking reactivity on H-ZSM-5 P Cnudde, K De Wispelaere, L Vanduyfhuys, R Demuynck, ... Acs Catalysis 8 (10), 9579-9595, 2018 | 85 | 2018 |
| 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 |
| Efficient construction of free energy profiles of breathing metal–organic frameworks using advanced molecular dynamics simulations R Demuynck, SMJ Rogge, L Vanduyfhuys, J Wieme, M Waroquier, ... Journal of chemical theory and computation 13 (12), 5861-5873, 2017 | 71 | 2017 |
| On the stability and nature of adsorbed pentene in Brønsted acid zeolite H-ZSM-5 at 323 K J Hajek, J Van der Mynsbrugge, K De Wispelaere, P Cnudde, ... Journal of Catalysis 340, 227-235, 2016 | 67 | 2016 |
| Exploring the flexibility of MIL-47 (V)-type materials using force field molecular dynamics simulations J Wieme, L Vanduyfhuys, SMJ Rogge, M Waroquier, V Van Speybroeck The Journal of Physical Chemistry C 120 (27), 14934-14947, 2016 | 65 | 2016 |
| Modeling Gas Adsorption in Flexible Metal–Organic Frameworks via Hybrid Monte Carlo/Molecular Dynamics Schemes SMJ Rogge, R Goeminne, R Demuynck, JJ Gutiérrez‐Sevillano, ... Advanced Theory and Simulations 2 (4), 1800177, 2019 | 61 | 2019 |
| A breathing zirconium metal–organic framework with reversible loss of crystallinity by correlated nanodomain formation B Bueken, F Vermoortele, MJ Cliffe, MT Wharmby, D Foucher, J Wieme, ... Chemistry–A European Journal 22 (10), 3264-3267, 2016 | 55 | 2016 |
| On the intrinsic dynamic nature of the rigid UiO-66 metal–organic framework J Hajek, C Caratelli, R Demuynck, K De Wispelaere, L Vanduyfhuys, ... Chemical Science 9 (10), 2723-2732, 2018 | 51 | 2018 |
| Yaff, yet another force field T Verstraelen, L Vanduyfhuys, S Vandenbrande, SMJ Rogge can be found under http://molmod. ugent. be/software, 2022 | 49 | 2022 |
