| 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 | 336 | 2019 |
| Structure-mechanical stability relations of metal-organic frameworks via machine learning PZ Moghadam, SMJ Rogge, A Li, CM Chow, J Wieme, N Moharrami, ... Matter 1 (1), 219-234, 2019 | 258 | 2019 |
| 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 | 128 | 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 | 126 | 2018 |
| Tuning the balance between dispersion and entropy to design temperature-responsive flexible metal-organic frameworks J Wieme, K Lejaeghere, G Kresse, V Van Speybroeck Nature Communications 9 (1), 4899, 2018 | 112 | 2018 |
| 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 | 88 | 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 | 85 | 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 | 84 | 2018 |
| 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 | 67 | 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 | 66 | 2021 |
| 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 | 62 | 2016 |
| 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 | 52 | 2016 |
| Pillared-layered metal–organic frameworks for mechanical energy storage applications J Wieme, SMJ Rogge, PG Yot, L Vanduyfhuys, SK Lee, JS Chang, ... Journal of Materials Chemistry A 7 (39), 22663-22674, 2019 | 47 | 2019 |
| 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 | 37 | 2019 |
| Correlating MOF-808 parameters with mixed-matrix membrane (MMM) CO 2 permeation for a more rational MMM development R Thür, D Van Havere, N Van Velthoven, S Smolders, A Lamaire, ... Journal of Materials Chemistry A 9 (21), 12782-12796, 2021 | 34 | 2021 |
| Mechanical properties of a gallium fumarate metal–organic framework: a joint experimental-modelling exploration P Ramaswamy, J Wieme, E Alvarez, L Vanduyfhuys, JP Itié, P Fabry, ... Journal of Materials Chemistry A 5 (22), 11047-11054, 2017 | 30 | 2017 |
| 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 | 29 | 2021 |
| Protocol for Identifying Accurate Collective Variables in Enhanced Molecular Dynamics Simulations for the Description of Structural Transformations in Flexible Metal–Organic … R Demuynck, J Wieme, SMJ Rogge, KD Dedecker, L Vanduyfhuys, ... Journal of Chemical Theory and Computation 14 (11), 5511-5526, 2018 | 28 | 2018 |
| The impact of lattice vibrations on the macroscopic breathing behavior of MIL-53 (Al) AEJ Hoffman, J Wieme, SMJ Rogge, L Vanduyfhuys, V Van Speybroeck Zeitschrift für Kristallographie-Crystalline Materials 234 (7-8), 529-545, 2019 | 27 | 2019 |
| Crystals springing into action: metal–organic framework CUK-1 as a pressure-driven molecular spring P Iacomi, JS Lee, L Vanduyfhuys, KH Cho, P Fertey, J Wieme, D Granier, ... Chemical Science 12 (15), 5682-5687, 2021 | 26 | 2021 |
Veronique Van SpeybroeckFull professor, Ghent UniversityVerified email at ugent.be
