Jelle Wieme
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Published
2022
Unfolding the terahertz spectrum of soft porous crystals: rigid unit modes and their impact on phase transitions , , Journal of Materials Chemistry A , 10 (33), 17254-17266 , 2022 , IF: 14.511 , 26/345 [Q1]
2021
Correlating MOF-808 parameters with mixed-matrix membrane (MMM) CO2 permeation for a more rational MMM development , , Journal of Materials Chemistry A , 9 (21), 12782-12796 , 2021 , IF: 14.511 , 9/119 [Q1]
High-rate nanofluidic energy absorption in porous zeolitic frameworks , , Nature Materials , 20 (7), 1015–1023 , 2021 , IF: 47.656 , 1/163 [Q1]
Chlorination of a Zeolitic-Imidazolate Framework Tunes Packing and van der Waals Interaction of Carbon Dioxide for Optimized Adsorptive Separation , , JACS (Journal of the American Chemical Society) , 143 (13), 4962-4968 , 2021 , IF: 16.383 , 16/179 [Q1]
Crystals springing into action: metal-organic framework CUK-1 as a pressure-driven molecular spring dagger , , Chemical Science , 12, 5682-5687 , 2021 , IF: 9.969 , 25/179 [Q1]
Unravelling thermal stress due to thermal expansion mismatch in metal-organic frameworks for methane storage , , Journal of Materials Chemistry A , 11 (8), 4898-4906 , 2021 , IF: 14.511 , 9/119 [Q1]
Atomistic insight in the flexibility and heat transport properties of the stimuli-responsive metal-organic framework MIL-53(Al) for water-adsorption applications using molecular simulations , , Faraday Discussions , 225, 301-323 , 2021 , IF: 4.394 , 71/163 [Q2]
2019
Thermal Engineering of Metal-Organic Frameworks for Adsorption Applications: A Molecular Simulations Perspective , , ACS Applied Materials & Interfaces , 11 (42), 38697-38707 , 2019 , IF: 8.456 , 27/293 [Q1]
Pillared-layered metal-organic frameworks for mechanical energy storage applications , , Journal of Materials Chemistry A , 7 (39), 22663-22674 , 2019 , IF: 11.301 , 8/112 [Q1]
The impact of lattice vibrations on the macroscopic breathing behavior of MIL-53(Al) , , Zeitschrift für Kristallographie - Crystalline Materials , 234 (7-8), 529-545 , 2019 , IF: 1.408 , 17/26 [Q3]
Structure–Mechanical Stability Relations of Metal-Organic Frameworks via Machine Learning , , Matter , 1 (1), 219-234 , 2019 , IF: 15.589 , 22/335 [Q1]
Modeling the structural and thermal properties of loaded metal-organic frameworks. An interplay of quantum and anharmonic fluctuations , , Journal of Chemical Theory and Computation , 15 (5), 3237-3249 , 2019 , IF: 5.399 , 5/37 [Q1]
i-PI 2.0: A Universal Force Engine for Advanced Molecular Simulations , , Computer Physics Communications , 236, 214-223 , 2019 , IF: 3.748 , 1/55 [Q1]
On the importance of anharmonicities and nuclear quantum effects in modelling the structural properties and thermal expansion of MOF-5 , , Journal of Chemical Physics , 150 (9), 094503 , 2019 , IF: 2.991 , 12/37 [Q2]
2018
Tuning the balance between dispersion and entropy to design temperature-responsive flexible metal-organic frameworks , , 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 , , Journal of Chemical Theory and Computation , 14 (11), pp 5511–5526 , 2018 , IF: 5.313 , 6/36 [Q1]
Extension of the QuickFF force field protocol for an improved accuracy of structural, vibrational, mechanical and thermal properties of Metal Organic Frameworks , , Journal of Computational Chemistry , 39 (16), p. 999-1011 , 2018 , IF: 3.229 , 53/166 [Q2]
Elucidating the Vibrational Fingerprint of the Flexible Metal-Organic Framework MIL-53(Al) Using a Combined Experimental/Computational Approach , , Journal of Physical Chemistry C , 122, 5, 2734-2746 , 2018 , IF: 4.309 , 60/293 [Q1]
Thermodynamic insight into stimuli-responsive behavior of soft porous crystals , , Nature Communications , 9, 1, 204 , 2018 , IF: 11.878 , 5/69 [Q1]
2017
Efficient Construction of Free Energy Profiles of Breathing Metal-Organic Frameworks Using Advanced Molecular Dynamics Simulations , , 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 , , 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 , , 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 , , 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 , , 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 , , 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 , , CrystEngComm , 17, 8612–8622 , 2015 , IF: 3.849 , 4/26 [Q1]
Dissertations
(D1) , Advanced Molecular Simulations to Computationally Model Phase Stability and Thermal Properties of Metal-Organic Frameworks , , Supervisor(s): Prof. Veronique Van Speybroeck , 10/12/2019
(D2) , Development of accurate force fields for a Pareto screening of high-performance metal-organic frameworks , , Supervisor(s): Prof. Dr. ir. Veronique Van Speybroeck, Prof. Dr. Stefaan Cottenier , 2015
2018
Invited talk
Towards modeling long-range disorder in MOFs: Development of a computational toolbox to extend the length scale in molecular simulations , , CECAM workshop: Multi-scale modelling of flexible and disordered porous materials , Paris, France , Mon, 11/06/2018 to Wed, 13/06/2018 2022 - 2024
Unfolding the terahertz spectrum of soft porous crystals: rigid unit modes and their impact on phonon properties , , MOF2022 , Dresden, Germany , Sun, 04/09/2022 to Wed, 07/09/2022
2021
Harder, better, faster, stronger: Designing hydrophobic cage-type materials as efficient high-rate shock absorbers , , EuroMOF2021 , Online , Wed, 15/09/2021
2019
Towards modeling long-range disorder in MOFs: Development of a computational toolbox to extend the length scale in molecular simulations , , Hybrid Materials Group , Cambridge, United Kingdom , Wed, 21/08/2019
Towards modeling long-range disorder in MOFs: Development of a computational toolbox to extend the length scale in molecular simulations , , The Grey Group , Cambridge, United Kingdom , Tue, 20/08/2019
Towards modeling long-range disorder in MOFs: Development of a computational toolbox to extend the length scale in molecular simulations , , The Goodwin Group , Oxford, United Kingdom , Mon, 22/07/2019
ZIF-8 as a high-impact shock absorber? Unraveling the anomalous high-rate water intrusion in ZIF-8 by simulation and experiment , , MMC , Oxford, United Kingdom , Tue, 18/06/2019
Reliably modeling the mechanical stability of MOFs at increasing length scales to unleash their full industrial potential , , MMC , Oxford, United Kingdom , Tue, 04/06/2019
2018
Tuning the balance between dispersion and entropy to design temperature-responsive flexible metal-organic frameworks , , MOF2018 , Auckland, New Zealand , Sun, 09/12/2018 to Thu, 13/12/2018
Reliably modeling the mechanical stability of MOFs at increasing length scales to unleash their full industrial potential , , MOF2018 , Auckland, New Zealand , Sun, 09/12/2018 to Thu, 13/12/2018
Designing temperature-responsive flexible metal-organic frameworks by tuning the balance between dispersion and entropy , , 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 , , 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 , , 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 , , 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 , , 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 , , EUROMAT 2017 , Thessaloníki, Greece , Thu, 21/09/2017
Impact of the mechanical pressure under various conditions on the flexibility of various metal-organic frameworks , , EUROMAT 2017 , Thessaloniki, Greece , Sun, 17/09/2017 to Fri, 22/09/2017
A thermodynamic characterization of mechanical, thermal and adsorption properties of flexible metal-organic frameworks , , 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 , , 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 , , Thermodynamics 2017 , Edinburgh, UK , Wed, 06/09/2017
Exploring the mechanical and thermal properties of MOFs via force field molecular dynamics , , 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 , , DAMP , Montpellier, France , Thu, 17/11/2016
Advanced molecular dynamics simulations to construct free energy profiles of complex transformations in nanoporous materials , , 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 , , DAMP , Montpellier, France , Mon, 18/07/2016
Metal-organic frameworks under pressure: A thermodynamic exploration , , MolSim 2016: Understanding Molecular Simulations , Amsterdam, The Netherlands , Fri, 08/01/2016
2022 - 2024
Atomistic insight in the flexibility and heat transport properties of MIL-53(Al) for water-adsorption applications , , MOF2022 , Dresden, Germany , Mon, 05/09/2022 to Tue, 06/09/2022
2021
Rationalizing the structural organisation of nanoconfined water by tuning the pore architecture of metal-organic frameworks , , EUROMOF2021 , Krakow (online) , Mon, 13/09/2021 to Wed, 15/09/2021
Tuning terahertz vibrations to control flexibility in soft porous crystals , , EuroMOF2021 , Krakow, Poland (online) , Mon, 13/09/2021 to Wed, 15/09/2021
2019
Modifying the terahertz vibrations in MIL-53-type materials: The impact of building block substitution on the flexibility , , FlexMOF Symposium 2019 , Dresden, Germany , Tue, 03/12/2019 to Thu, 05/12/2019
Structural organisation of water in zirconium-based metal-organic frameworks , , EUROMOF 2019 , Paris, France , Mon, 28/10/2019
Modifying the terahertz vibrations in MIL-53-type materials: The impact of building block substitution on the flexibility , , EuroMOF2019 , Paris, France , Sun, 27/10/2019 to Wed, 30/10/2019
Structural organisation of water in zirconium-based metal-organic frameworks , , MOFSIM2019 , Ghent, Belgium , Thu, 11/04/2019
Elucidating the dynamics of the intricate stacking behaviour in 2D covalent organic frameworks at finite temperatures using MD simulations , , MOFSIM 2019 , Ghent, Belgium , Thu, 11/04/2019
Nuclear quantum effects in metal-organic frameworks , , MOFSIM2019 , Ghent, Belgium , Wed, 10/04/2019 to Fri, 12/04/2019
Designing temperature-responsive flexible metal-organic frameworks by tuning the balance between dispersion and entropy , , MOFSIM 2019 , Ghent, Belgium , Wed, 10/04/2019 to Fri, 12/04/2019
Understanding the breathing behavior of the flexible metal-organic framework MIL-53(Al) using computational vibrational spectroscopy , , MOFSIM2019 , Ghent, Belgium , Wed, 10/04/2019 to Fri, 12/04/2019
Elucidating the dynamics of the intricate stacking behaviour in 2D covalent organic frameworks at finite temperatures using MD simulations , , MOLSIM2019 , Amsterdam, The Netherlands , Thu, 10/01/2019
2018
Understanding the breathing behavior of the flexible metal-organic framework MIL-53(Al) using computational vibrational spectroscopy , , Computational spectroscopy: bridging theory and experiment , Como, Italy , Sun, 09/09/2018 to Fri, 14/09/2018
Nuclear quantum effects in metal-organic frameworks , , Ab initio Modeling in Solid State Chemistry , Torino, Italy , Wed, 05/09/2018
Understanding the breathing behavior of the flexible metal-organic framework MIL-53(Al) using computational vibrational spectroscopy , , Ab initio modeling in solid state chemistry , Torino, Italy , Sun, 02/09/2018 to Fri, 07/09/2018
Nuclear quantum effects in metal-organic frameworks , , Path Integral Quantum Mechanics: From the Basics to the Latest Developments , Lausanne, Switzerland , Wed, 27/06/2018
Nuclear quantum effects in metal-organic frameworks , , 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 , , 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 , , MolSim 2018 , Amsterdam, The Netherlands , Thu, 11/01/2018
2017
Elucidating the Vibrational Fingerprint of the Flexible Metal-Organic Framework MIL-53(Al) Using a Combined Experimental/Computational Approach , , 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 , , EUROMOF 2017 , Delft, The Netherlands , Mon, 30/10/2017
Modeling dispersion interactions in flexible metal-organic frameworks: critical influence on phase stability , , 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 , , EUROMOF 2017 , Delft, The Netherlands , Mon, 30/10/2017
Modeling dispersion interactions in flexible metal-organic frameworks: critical influence on phase stability , , EUROMAT 2017 , Thessaloniki, Greece , Sun, 17/09/2017 to Fri, 22/09/2017
2016
Exploring the Flexibility of MIL-47(V)-Type Materials Using Force Field Molecular Dynamics Simulations , , 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 , , 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 , , 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 , , 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 , , MolSim , Amsterdam, Netherlands , Mon, 04/01/2016 to Fri, 15/01/2016
2015
Advanced molecular simulations to accurately characterize metal-organic frameworks , , IAP Annual Meeting , Hasselt, Belgium , Fri, 11/09/2015
Advanced molecular simulations to accurately characterize metal-organic frameworks , , 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