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Researcher
Jelle Wieme
Profile
Projects
Publications
Activities
Awards & Distinctions
28
Results
2024
Water motifs in zirconium metal-organic frameworks induced by nanoconfinement and hydrophilic adsorption sites
Aran Lamaire
Jelle Wieme
Sander Vandenhaute
Ruben Goeminne
Sven Rogge
Veronique Van Speybroeck
U
Journal Article
in
NATURE COMMUNICATIONS
2024
2022
Unfolding the terahertz spectrum of soft porous crystals : rigid unit modes and their impact on phase transitions
Alexander Hoffman
Irena Senkovska
Jelle Wieme
Alexander Krylov
Stefan Kaskel
Veronique Van Speybroeck
A1
Journal Article
in
JOURNAL OF MATERIALS CHEMISTRY A
2022
2021
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
Aran Lamaire
Jelle Wieme
Alexander Hoffman
Veronique Van Speybroeck
A1
Journal Article
in
FARADAY DISCUSSIONS
2021
Chlorination of a zeolitic-imidazolate framework tunes packing and van der Waals interaction of carbon dioxide for optimized adsorptive separation
Lik H. Wee
Steven Vandenbrande
Sven Rogge
Jelle Wieme
Karel Asselman
Erika O. Jardim
Joaquin Silvestre-Albero
Jorge A. R. Navarro
Veronique Van Speybroeck
Johan A. Martens
et al.
A1
Journal Article
in
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
2021
Correlating MOF-808 parameters with mixed-matrix membrane (MMM) CO2 permeation for a more rational MMM development
Raymond Thür
Daan Van Havere
Niels Van Velthoven
Simon Smolders
Aran Lamaire
Jelle Wieme
Veronique Van Speybroeck
Dirk De Vos
Ivo F. J. Vankelecom
A1
Journal Article
in
JOURNAL OF MATERIALS CHEMISTRY A
2021
Crystals springing into action : metal–organic framework CUK-1 as a pressure-driven molecular spring
Paul Iacomi
Ji Sun Lee
Louis Vanduyfhuys
Kyung Ho Cho
Pierre Fertey
Jelle Wieme
Dominique Granier
Guillaume Maurin
Veronique Van Speybroeck
Jong-San Chang
et al.
A1
Journal Article
in
CHEMICAL SCIENCE
2021
High-rate nanofluidic energy absorption in porous zeolitic frameworks
Yueting Sun
Sven Rogge
Aran Lamaire
Steven Vandenbrande
Jelle Wieme
Clive R. Siviour
Veronique Van Speybroeck
Jin-Chong Tan
A1
Journal Article
in
NATURE MATERIALS
2021
Unravelling thermal stress due to thermal expansion mismatch in metal–organic frameworks for methane storage
Jelle Wieme
Veronique Van Speybroeck
A1
Journal Article
in
JOURNAL OF MATERIALS CHEMISTRY A
2021
2019
Advanced molecular simulations to computationally model phase stability and thermal properties of metal-organic frameworks
Jelle Wieme
Veronique Van Speybroeck
Dissertation
2019
Modeling the structural and thermal properties of loaded metal–organic frameworks : an interplay of quantum and anharmonic fluctuations
Venkat Kapil
Jelle Wieme
Steven Vandenbrande
Aran Lamaire
Veronique Van Speybroeck
Michele Ceriotti
A1
Journal Article
in
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
2019
On the importance of anharmonicities and nuclear quantum effects in modelling the structural properties and thermal expansion of MOF-5
Aran Lamaire
Jelle Wieme
Sven Rogge
Michel Waroquier
Veronique Van Speybroeck
A1
Journal Article
in
JOURNAL OF CHEMICAL PHYSICS
2019
Pillared-layered metal-organic frameworks for mechanical energy storage applications
Jelle Wieme
Sven Rogge
Pascal G Yot
Louis Vanduyfhuys
Su-Kyung Lee
Jong-San Chang
Michel Waroquier
Guillaume Maurin
Veronique Van Speybroeck
A1
Journal Article
in
JOURNAL OF MATERIALS CHEMISTRY A
2019
Structure-mechanical stability relations of metal-organic frameworks via machine learning
Peyman Z. Moghadam
Sven Rogge
Aurelia Li
Chun-Man Chow
Jelle Wieme
Noushin Moharrami
Marta Aragones-Anglada
Gareth Conduit
Diego A. Gomez-Gualdron
Veronique Van Speybroeck
et al.
A1
Journal Article
in
MATTER
2019
The impact of lattice vibrations on the macroscopic breathing behavior of MIL-53(Al)
Alexander Hoffman
Jelle Wieme
Sven Rogge
Louis Vanduyfhuys
Veronique Van Speybroeck
A1
Journal Article
in
Z. Krist.-Cryst. Mater.
2019
Thermal engineering of metal–organic frameworks for adsorption applications : a molecular simulation perspective
Jelle Wieme
Steven Vandenbrande
Aran Lamaire
Venkat Kapil
Louis Vanduyfhuys
Veronique Van Speybroeck
A1
Journal Article
in
ACS APPLIED MATERIALS & INTERFACES
2019
i-PI 2.0 : a universal force engine for advanced molecular simulations
Venkat Kapil
Mariana Rossi
Ondrej Marsalek
Riccardo Petraglia
Yair Litman
Thomas Spura
Bingqing Cheng
Alice Cuzzocrea
Robert H. Meißner
David M. Wilkins
et al.
A1
Journal Article
in
COMPUTER PHYSICS COMMUNICATIONS
2019
2018
Elucidating the vibrational fingerprint of the flexible metal-organic framework MIL-53(Al) using a combined experimental/computational approach
Alexander Hoffman
Louis Vanduyfhuys
Irena Nevjestic
Jelle Wieme
Sven Rogge
Hannes Depauw
Pascal Van Der Voort
Henk Vrielinck
Veronique Van Speybroeck
A1
Journal Article
in
JOURNAL OF PHYSICAL CHEMISTRY C
2018
Extension of the QuickFF force field protocol for an improved accuracy of structural, vibrational, mechanical and thermal properties of metal-organic frameworks
Louis Vanduyfhuys
Steven Vandenbrande
Jelle Wieme
Michel Waroquier
Toon Verstraelen
Veronique Van Speybroeck
A1
Journal Article
in
JOURNAL OF COMPUTATIONAL CHEMISTRY
2018
Protocol for identifying accurate collective variables in enhanced molecular dynamics simulations for the description of structural transformations in flexible metal-organic frameworks
Ruben Demuynck
Jelle Wieme
Sven Rogge
Karen Dedecker
Louis Vanduyfhuys
Michel Waroquier
Veronique Van Speybroeck
A1
Journal Article
in
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
2018
Thermodynamic insight into stimuli-responsive behaviour of soft porous crystals
Louis Vanduyfhuys
Sven Rogge
Jelle Wieme
Steven Vandenbrande
G Maurin
Michel Waroquier
Veronique Van Speybroeck
A1
Journal Article
in
NATURE COMMUNICATIONS
2018
Tuning the balance between dispersion and entropy to design temperature-responsive flexible metal-organic frameworks
Jelle Wieme
Kurt Lejaeghere
Georg Kresse
Veronique Van Speybroeck
A1
Journal Article
in
NATURE COMMUNICATIONS
2018
2017
A series of sulfonic acid functionalized mixed-linker DUT-4 analogues : synthesis, gas sorption properties and catalytic performance
Guangbo Wang
Karen Leus
Kevin Hendrickx
Jelle Wieme
Hannes Depauw
Ying-Ya Liu
Veronique Van Speybroeck
Pascal Van Der Voort
A1
Journal Article
in
DALTON TRANSACTIONS
2017
Efficient construction of free energy profiles of breathing metal–organic frameworks using advanced molecular dynamics simulations
Ruben Demuynck
Sven Rogge
Louis Vanduyfhuys
Jelle Wieme
Michel Waroquier
Veronique Van Speybroeck
A1
Journal Article
in
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
2017
Mechanical properties of a gallium fumarate metal–organic framework : a joint experimental-modelling exploration
Padmini Ramaswamy
Jelle Wieme
Elsa Alvarez
Louis Vanduyfhuys
Jean-Paul Itié
Paul Fabry
Veronique Van Speybroeck
Christian Serre
Pascal. G. Yot
Guillaume Maurin
A1
Journal Article
in
JOURNAL OF MATERIALS CHEMISTRY A
2017
2016
A breathing zirconium metal-organic framework with reversible loss of crystallinity by correlated nanodomain formation
Bart Bueken
Frederik Vermoortele
Matthew J Cliffe
Michael T Wharmby
Damien Foucher
Jelle Wieme
Louis Vanduyfhuys
Charlotte Martineau
Norbert Stock
Francis Taulelle
et al.
A1
Journal Article
in
CHEMISTRY-A EUROPEAN JOURNAL
2016
Exploring the flexibility of MIL-47(V)-type materials using force field molecular dynamics simulations
Jelle Wieme
Louis Vanduyfhuys
Sven Rogge
Michel Waroquier
Veronique Van Speybroeck
A1
Journal Article
in
JOURNAL OF PHYSICAL CHEMISTRY C
2016
Thermodynamic insight in the high-pressure behavior of UiO-66: effect of linker defects and linker expansion
Sven Rogge
Jelle Wieme
Louis Vanduyfhuys
Steven Vandenbrande
Guillaume Maurin
Toon Verstraelen
Michel Waroquier
Veronique Van Speybroeck
A1
Journal Article
in
CHEMISTRY OF MATERIALS
2016
2015
Fine-tuning the theoretically predicted structure of MIL-47(V) with the aid of powder X-ray diffraction
Thomas Bogaerts
Louis Vanduyfhuys
Danny Vanpoucke
Jelle Wieme
Michel Waroquier
Pascal Van Der Voort
Veronique Van Speybroeck
A1
Journal Article
in
CRYSTENGCOMM
2015