Jelle Wieme

PhD-FWO Fellow (EA17)
+32 (0)9 264 65 75
​​​​​Tech Lane Ghent Science Park, Campus A
Technologiepark 903 (from January 1, 2019: Technologiepark 46)​, 9052 Zwijnaarde
Office n°030

A1 publications

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, 4899, 2018, IF: 12.353, 3/64 [Q1]
Protocol for Identifying Accurate Collective Variables in Enhanced Molecular Dynamics Simulations for the Description of Structural Transformations in Flexible Metal–Organic Frameworks, R. Demuynck, J. Wieme, S.M.J. Rogge, K. Dedecker, L. Vanduyfhuys, M. Waroquier, V. Van Speybroeck, Journal of Chemical Theory and Computation, 14 (11), pp 5511–5526, 2018, IF: 5.399, 5/36 [Q1]
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, V. Van Speybroeck, Journal of Computational Chemistry, 39 (16), p. 999-1011, 2018, IF: 3.229, 53/166 [Q2]
Thermodynamic insight into stimuli-responsive behavior of soft porous crystals, L. Vanduyfhuys, S.M.J. Rogge, J. Wieme, S. Vandenbrande, G. Maurin, M. Waroquier, V. Van Speybroeck, Nature Communications, 9, 1, 204, 2018, IF: 12.353, 3/64 [Q1]
Elucidating the Vibrational Fingerprint of the Flexible Metal-Organic Framework MIL-53(Al) Using a Combined Experimental/Computational Approach, A.E.J. Hoffman, L. Vanduyfhuys, I. Nevjestic, J. Wieme, S.M.J. Rogge, H. Depauw, P. Van der Voort, H. Vrielinck, V. Van Speybroeck, Journal of Physical Chemistry C, 122, 5, 2734-2746, 2018, IF: 4.484, 54/285 [Q1]

2017

Efficient Construction of Free Energy Profiles of Breathing Metal-Organic Frameworks Using Advanced Molecular Dynamics Simulations, R. Demuynck, S.M.J. Rogge, L. Vanduyfhuys, J. Wieme, M. Waroquier, V. Van Speybroeck, Journal of Chemical Theory and Computation (JCTC), 13 (12), 5861-5873, 2017, IF: 5.399, 5/36 [Q1]
A series of sulfonic acid functionalized mixed-linker DUT-4 analogues: synthesis, gas sorption properties and catalytic performance, G. Wang, K. Leus, K. Hendrickx, J. Wieme, H. Depauw, Y-Y Liu, V. Van Speybroeck, P. Van der Voort, Dalton Transactions, 46, 14356, 2017, IF: 4.029, 7/46 [Q1]
Mechanical properties of a gallium fumarate metal-organic framework: a joint experimental-modelling exploration, P. Ramaswamy, J. Wieme, E. Alvarez, L. Vanduyfhuys, J.-P. Itié, P. Fabry, V. Van Speybroeck, C. Serre, P.G. Yot, G. Maurin, Journal of Materials Chemistry A, 5 (22), 11047-11054, 2017, IF: 8.867, 4/92 [Q1]

2016

Thermodynamic Insight in the High-Pressure Behavior of UiO-66: Effect of Linker Defects and Linker Expansion, S.M.J. Rogge, J. Wieme, L. Vanduyfhuys, S. Vandenbrande, G. Maurin, T. Verstraelen, M. Waroquier, V. Van Speybroeck, Chemistry of Materials, 28 (16), 5721-5732, 2016, IF: 9.466, 15/275 [Q1]
Exploring the flexibility of MIL-47(V)-type materials using force field molecular dynamics simulations, J. Wieme, L. Vanduyfhuys, S.M.J. Rogge, M. Waroquier, V. Van Speybroeck, Journal of Physical Chemistry C, 120 (27), 14934-14947, 2016, IF: 4.536, 43/275 [Q1]
A breathing zirconium metal-organic framework with reversible loss of crystallinity by correlated nanodomain formation, B. Bueken, F. Vermoortele, M.J. Cliffe, M.T. Wharmby, D. Foucher, J. Wieme, L. Vanduyfhuys, C. Martineau, N. Stock, F. Taulelle, V. Van Speybroeck, A.L. Goodwin, D. De Vos, Chemistry - A European Journal, 2016, 22, 1-5, 2016, IF: 5.771, 24/163 [Q1]

2015

Fine-tuning the theoretically predicted structure of MIL-47(V) with the aid of powder X-ray diffraction, T. Bogaerts, L. Vanduyfhuys, D.E.P. Vanpoucke, J. Wieme, M. Waroquier, P. Van der Voort, V. Van Speybroeck, CrystEngComm, 17, 8612–8622, 2015, IF: 3.849, 4/26 [Q1]

A2 publications

B publications

P1 publications

Keynote / Plenary / Invited talks

2018

Invited talk

Towards modeling long-range disorder in MOFs: Development of a computational toolbox to extend the length scale in molecular simulations, S.M.J. Rogge, R. Demuynck, A. De Vos, K. Hendrickx, K. Lejaeghere, G. Maurin, S. Vandenbrande, S. Vandenhaute, P. Van der Voort, L. Vanduyfhuys, T. Verstraelen, M. Waroquier, J. Wieme, V. Van Speybroeck, CECAM workshop: Multi-scale modelling of flexible and disordered porous materials, Paris, France, Mon, 11/06/2018 to Wed, 13/06/2018

Talks

2018

Designing temperature-responsive flexible metal-organic frameworks by tuning the balance between dispersion and entropy, K. Lejaeghere, J. Wieme, G. Kresse, V. Van Speybroeck, COMDI 2018, Lausanne, Switserland, Mon, 10/09/2018 to Wed, 12/09/2018
Towards a molecular level understanding of chemical and physical phenomena in metal-organic frameworks, J. Wieme, C. Caratelli, R. Demuynck, A. De Vos, J. Hajek, A.E.J. Hoffman, A. Lamaire, K. Lejaeghere, S.M.J. Rogge, S. Vandenbrande, L. Vanduyfhuys, M. Waroquier, V. Van Speybroeck, Congrès français des MOFs, Paris, France, Wed, 16/05/2018 to Thu, 17/05/2018
A full computational characterization of the impact of defects on the mechanical stability and gas separation ability of MOFs, S.M.J. Rogge, J. Wieme, R. Demuynck, L. Vanduyfhuys, S. Vandenbrande, T. Verstraelen, M. Waroquier, G. Maurin, V. Van Speybroeck, docMOF Symposium, Raitenhaslach, Germany, Mon, 30/04/2018 to Wed, 02/05/2018
Modelling phase transitions in temperature-responsive flexible metal-organic frameworks: the delicate balance between dispersion and entropy, K. Lejaeghere, J. Wieme, R. Demuynck, S.M.J. Rogge, L. Vanduyfhuys, M. Waroquier, G. Kresse, V. Van Speybroeck, From Electrons to Phase Transitions, Vienna, Austria, Wed, 04/04/2018 to Fri, 06/04/2018

2017

Thermodynamic Insight into Stimuli-Responsive Behavior of Soft Porous Crystals, L. Vanduyfhuys, S.M.J. Rogge, J. Wieme, S. Vandenbrande, G. Maurin, M. Waroquier, V. Van Speybroeck, EuroMOF 2017, Delft, The Netherlands, Tue, 31/10/2017
A thermodynamic approach to accurately determine the flexibility and loss of crystallinity in metal-organic frameworks, S.M.J. Rogge, J. Wieme, L. Vanduyfhuys, S. Vandenbrande, G. Maurin, T. Verstraelen, M. Waroquier, V. Van Speybroeck, EUROMAT 2017, Thessaloníki, Greece, Thu, 21/09/2017
A thermodynamic characterization of mechanical, thermal and adsorption properties of flexible metal-organic frameworks, L. Vanduyfhuys, S.M.J. Rogge, J. Wieme, S. Vandenbrande, M. Waroquier, V. Van Speybroeck, EUROMAT 2017, Thessaloniki, Greece, Sun, 17/09/2017 to Fri, 22/09/2017
Exploring the flexibility of MIL-47(V)-type materials using force field molecular dynamics simulations, J. Wieme, L. Vanduyfhuys, S.M.J. Rogge, M. Waroquier, V. Van Speybroeck, EUROMAT 2017, Thessaloniki, Greece, Sun, 17/09/2017 to Fri, 22/09/2017
Impact of the mechanical pressure under various conditions on the flexibility of various metal-organic frameworks, P.G. Yot, P. Ramaswamy, J. Wieme, L. Vanduyfhuys, C. Serre, V. Van Speybroeck, G. Maurin, EUROMAT 2017, Thessaloniki, Greece, Sun, 17/09/2017 to Fri, 22/09/2017
Thermodynamic approach to accurately determine pressure profiles for metal-organic frameworks to assess their flexibility and loss of crystallinity, S.M.J. Rogge, J. Wieme, L. Vanduyfhuys, S. Vandenbrande, G. Maurin, T. Verstraelen, M. Waroquier, V. Van Speybroeck, Thermodynamics 2017, Edinburgh, UK, Wed, 06/09/2017
Exploring the mechanical and thermal properties of MOFs via force field molecular dynamics, J. Wieme, S.M.J. Rogge, L. Vanduyfhuys, M. Waroquier, V. Van Speybroeck, Research stay @ COSMO-EPFL, Lausanne, Switzerland, Tue, 07/02/2017

2016

Insights in the Behaviour of MOFs through Molecular Modeling: from Force Field Derivation to Thermodynamic Analysis, L. Vanduyfhuys, S. Vandenbrande, R. Demuynck, S.M.J. Rogge, J. Wieme, A. Ghysels, T. Verstraelen, G. Maurin, R. Schmid, M. Waroquier, V. Van Speybroeck, DAMP, Montpellier, France, Thu, 17/11/2016
Advanced molecular dynamics simulations to construct free energy profiles of complex transformations in nanoporous materials, R. Demuynck, L. Vanduyfhuys, S.M.J. Rogge, J. Wieme, V. Van Speybroeck, From molecular trajectories to reaction coordinates, Lorentz Center , Leiden, the Netherlands, Mon, 29/08/2016 to Fri, 02/09/2016
Unraveling the mechanical behaviour of MOFs: A thermodynamic exploration, S.M.J. Rogge, J. Wieme, L. Vanduyfhuys, A. Ghysels, M. Waroquier, T. Verstraelen, G. Maurin, V. Van Speybroeck, DAMP, Montpellier, France, Mon, 18/07/2016
Metal-organic frameworks under pressure: A thermodynamic exploration, S.M.J. Rogge, J. Wieme, L. Vanduyfhuys, A. Ghysels, M. Waroquier, T. Verstraelen, G. Maurin, V. Van Speybroeck, MolSim 2016: Understanding Molecular Simulations, Amsterdam, The Netherlands, Fri, 08/01/2016

Posters

2018

Nuclear quantum effects in metal-organic frameworks, A. Lamaire, J. Wieme, S.M.J. Rogge, L. De Bruecker, V. Van Speybroeck, Ab initio Modeling in Solid State Chemistry, Torino, Italy, Wed, 05/09/2018
Nuclear quantum effects in metal-organic frameworks, A. Lamaire, J. Wieme, S.M.J. Rogge, L. De Bruecker, V. Van Speybroeck, Path Integral Quantum Mechanics: From the Basics to the Latest Developments, Lausanne, Switzerland, Wed, 27/06/2018
Nuclear quantum effects in metal-organic frameworks, A. Lamaire, J. Wieme, S.M.J. Rogge, L. De Bruecker, V. Van Speybroeck, Solvay New Horizons Lectures in Chemistry, Zwijnaarde, Belgium, Fri, 01/06/2018
Elucidating the Vibrational Fingerprint of the Flexible Metal-Organic Framework MIL-53(Al) Using a Combined Experimental/Computational Approach, A.E.J. Hoffman, L. Vanduyfhuys, I. Nevjestic, S.M.J. Rogge, J. Wieme, P. Van der Voort, H. Vrielinck, V. Van Speybroeck, MolSim 2018, Amsterdam, The Netherlands, Thu, 11/01/2018
On the importance of NQEs in modelling the structural properties and thermal expansion of MOF-5, A. Lamaire, J. Wieme, S.M.J. Rogge, V. Van Speybroeck, MolSim 2018, Amsterdam, The Netherlands, Thu, 11/01/2018

2017

Modeling dispersion interactions in flexible metal-organic frameworks: critical influence on phase stability, J. Wieme, K. Lejaeghere, V. Van Speybroeck, EUROMOF 2017, Delft, The Netherlands, Mon, 30/10/2017
On the importance of nuclear quantum effects in modelling the structural properties and thermal expansion of MOF-5, A. Lamaire, J. Wieme, S.M.J. Rogge, V. Van Speybroeck, EUROMOF 2017, Delft, The Netherlands, Mon, 30/10/2017
Elucidating the Vibrational Fingerprint of the Flexible Metal-Organic Framework MIL-53(Al) Using a Combined Experimental/Computational Approach, A.E.J. Hoffman, L. Vanduyfhuys, I. Nevjestic, J. Wieme, S.M.J. Rogge, H. Depauw, P. Van der Voort, H. Vrielinck, V. Van Speybroeck, EUROMOF 2017, Delft, The Netherlands, Mon, 30/10/2017
Assessing the flexibility and loss of crystallinity in metal-organic frameworks from a thermodynamic point of view, S.M.J. Rogge, J. Wieme, L. Vanduyfhuys, S. Vandenbrande, G. Maurin, T. Verstraelen, M. Waroquier, V. Van Speybroeck, EUROMOF 2017, Delft, The Netherlands, Mon, 30/10/2017
Modeling dispersion interactions in flexible metal-organic frameworks: critical influence on phase stability, J. Wieme, K. Lejaeghere, V. Van Speybroeck, EUROMAT 2017, Thessaloniki, Greece, Sun, 17/09/2017 to Fri, 22/09/2017

2016

A thermodynamic approach to accurately determine pressure profiles for MOFs to assess their flexibility and loss of crystallinity, S.M.J. Rogge, J. Wieme, L. Vanduyfhuys, A. Ghysels, M. Waroquier, T. Verstraelen, G. Maurin, V. Van Speybroeck, MOF-2016: 5th International Conference on Metal-Organic Frameworks & Open Framework Compounds, Long Beach, CA, USA, Mon, 12/09/2016
Exploring the Flexibility of MIL-47(V)-Type Materials Using Force Field Molecular Dynamics Simulations, J. Wieme, L. Vanduyfhuys, S.M.J. Rogge, M. Waroquier, V. Van Speybroeck, MOF-2016: 5th International Conference on Metal-Organic Frameworks & Open Framework Compounds, Long Beach, CA, USA, Mon, 12/09/2016
A thermodynamic approach to accurately determine pressure profiles for MOFs to assess their flexibility and loss of crystallinity, S.M.J. Rogge, J. Wieme, L. Vanduyfhuys, A. Ghysels, M. Waroquier, T. Verstraelen, G. Maurin, V. Van Speybroeck, Theory and Applications of Computational Chemistry 2016, Seattle, WA, USA, Wed, 31/08/2016
Investigating the heat capacity of metal-organic frameworks via path integral molecular dynamics simulations, J. Wieme, L. Vanduyfhuys, S.M.J. Rogge, S. Vandenbrande, V. Van Speybroeck, CECAM/Psi-k school on Path Integral Quantum Mechanics: Theory, Simulation and Application, Lausanne, Switzerland, Mon, 13/06/2016 to Fri, 17/06/2016
Advanced molecular simulations to accurately characterize metal-organic frameworks, J. Wieme, L. Vanduyfhuys, K. Lejaeghere, S.M.J. Rogge, V. Van Speybroeck, MolSim, Amsterdam, Netherlands, Mon, 04/01/2016 to Fri, 15/01/2016

2015

Advanced molecular simulations to accurately characterize metal-organic frameworks, J. Wieme, L. Vanduyfhuys, K. Lejaeghere, S.M.J. Rogge, M. Waroquier, V. Van Speybroeck, IAP Annual Meeting, Hasselt, Belgium, Fri, 11/09/2015
Advanced molecular simulations to accurately characterize metal-organic frameworks, J. Wieme, L. Vanduyfhuys, K. Lejaeghere, S.M.J. Rogge, V. Van Speybroeck, Hands-on workshop density-functional theory and beyond: First-principles simulations of molecules and materials, Berlin, Germany, Mon, 13/07/2015 to Thu, 23/07/2015

Dissertations

(D2), Development of accurate force fields for a Pareto screening of high-performance metal-organic frameworks, J. Wieme, Supervisor(s): Prof. Dr. ir. Veronique Van Speybroeck, Prof. Dr. Stefaan Cottenier, 2015