| i-PI 2.0: A universal force engine for advanced molecular simulations V Kapil, M Rossi, O Marsalek, R Petraglia, Y Litman, T Spura, B Cheng, ... Computer Physics Communications 236, 214-223, 2019 | 282 | 2019 |
| 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 | 181 | 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 | 154 | 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 | 119 | 2018 |
| 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 | 118 | 2016 |
| Light olefin diffusion during the MTO process on H-SAPO-34: A complex interplay of molecular factors P Cnudde, R Demuynck, S Vandenbrande, M Waroquier, G Sastre, ... Journal of the American Chemical Society 142 (13), 6007-6017, 2020 | 90 | 2020 |
| 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 | 76 | 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 | 71 | 2019 |
| The monomer electron density force field (MEDFF): A physically inspired model for noncovalent interactions S Vandenbrande, M Waroquier, VV Speybroeck, T Verstraelen Journal of Chemical Theory and Computation 13 (1), 161-179, 2017 | 71 | 2017 |
| High-rate nanofluidic energy absorption in porous zeolitic frameworks Y Sun, SMJ Rogge, A Lamaire, S Vandenbrande, J Wieme, CR Siviour, ... Nature Materials 20 (7), 1015-1023, 2021 | 57 | 2021 |
| 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 | 47 | 2019 |
| Yaff, yet another force field T Verstraelen, L Vanduyfhuys, S Vandenbrande, SMJ Rogge can be found under http://molmod. ugent. be/software, 2022 | 44 | 2022 |
| Methane adsorption in zr-based mofs: Comparison and critical evaluation of force fields S Vandenbrande, T Verstraelen, JJ Gutiérrez-Sevillano, M Waroquier, ... The Journal of Physical Chemistry C 121 (45), 25309-25322, 2017 | 43 | 2017 |
| Direct computation of parameters for accurate polarizable force fields T Verstraelen, S Vandenbrande, PW Ayers The Journal of Chemical Physics 141 (19), 2014 | 35 | 2014 |
| Horton 2.0. 1 T Verstraelen, P Tecmer, F Heidar-Zadeh, CE González-Espinoza, ... URL http://theochem. github. com/horton, 2015 | 33 | 2015 |
| Charting the metal-dependent high-pressure stability of bimetallic UiO-66 materials SMJ Rogge, PG Yot, J Jacobsen, F Muniz-Miranda, S Vandenbrande, ... ACS Materials Letters 2 (4), 438-445, 2020 | 30 | 2020 |
| Modeling the structural and thermal properties of loaded metal–organic frameworks. An interplay of quantum and anharmonic fluctuations V Kapil, J Wieme, S Vandenbrande, A Lamaire, V Van Speybroeck, ... Journal of chemical theory and computation 15 (5), 3237-3249, 2019 | 28 | 2019 |
| Chlorination of a zeolitic-imidazolate framework tunes packing and van der Waals interaction of carbon dioxide for optimized adsorptive separation LH Wee, S Vandenbrande, SMJ Rogge, J Wieme, K Asselman, EO Jardim, ... Journal of the American Chemical Society 143 (13), 4962-4968, 2021 | 21 | 2021 |
| Ab initio evaluation of Henry coefficients using importance sampling S Vandenbrande, M Waroquier, V Van Speybroeck, T Verstraelen Journal of chemical theory and computation 14 (12), 6359-6369, 2018 | 21 | 2018 |
| Influence of a Confined Methanol Solvent on the Reactivity of Active Sites in UiO‐66 C Caratelli, J Hajek, SMJ Rogge, S Vandenbrande, EJ Meijer, ... ChemPhysChem 19 (4), 420-429, 2018 | 19 | 2018 |
