Jelle Wieme
Jelle Wieme
Center for Molecular Modeling, Ghent University
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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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
A series of sulfonic acid functionalized mixed-linker DUT-4 analogues: synthesis, gas sorption properties and catalytic performance
GB Wang, K Leus, K Hendrickx, J Wieme, H Depauw, YY Liu, ...
Dalton Transactions 46 (41), 14356-14364, 2017
Fine-tuning the theoretically predicted structure of MIL-47 (V) with the aid of powder X-ray diffraction
T Bogaerts, L Vanduyfhuys, DEP Vanpoucke, J Wieme, M Waroquier, ...
CrystEngComm 17 (45), 8612-8622, 2015
On the importance of anharmonicities and nuclear quantum effects in modelling the structural properties and thermal expansion of MOF-5
A Lamaire, J Wieme, SMJ Rogge, M Waroquier, V Van Speybroeck
The Journal of Chemical Physics 150 (9), 094503, 2019
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
Atomistic insight in the flexibility and heat transport properties of the stimuli-responsive metal-organic framework MIL-53 (Al) for water-adsorption applications using …
A Lamaire, J Wieme, AEJ Hoffman, V Van Speybroeck
Faraday Discussions, 2020
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