Follow
Jelle Wieme
Jelle Wieme
Center for Molecular Modeling, Ghent University
Verified email at ugent.be
Title
Cited by
Cited by
Year
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
2812019
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
2202019
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
1192018
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
1182016
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
1022018
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
792018
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
762018
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
652019
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
592017
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
592016
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
552021
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
482016
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
432019
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
292017
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
282019
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
262021
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
262019
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
262018
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
212021
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
202021
The system can't perform the operation now. Try again later.
Articles 1–20