Research Explorer

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Researcher

Jelle Wieme

26 Results

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 LamaireJelle WiemeAlexander HoffmanVeronique Van Speybroeck

A1 Journal Article in FARADAY DISCUSSIONS

Chlorination of a zeolitic-imidazolate framework tunes packing and van der Waals interaction of carbon dioxide for optimized adsorptive separation

Lik H. WeeSteven VandenbrandeSven RoggeJelle WiemeKarel AsselmanErika O. JardimJoaquin Silvestre-AlberoJorge A. R. NavarroVeronique Van SpeybroeckJohan A. MartensChristine E. A. Kirschhock

A1 Journal Article in JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Correlating MOF-808 parameters with mixed-matrix membrane (MMM) CO2 permeation for a more rational MMM development

Raymond ThürDaan Van HavereNiels Van VelthovenSimon SmoldersAran LamaireJelle WiemeVeronique Van SpeybroeckDirk De VosIvo F. J. Vankelecom

A1 Journal Article in JOURNAL OF MATERIALS CHEMISTRY A

Crystals springing into action : metal–organic framework CUK-1 as a pressure-driven molecular spring

Paul IacomiJi Sun LeeLouis VanduyfhuysKyung Ho ChoPierre FerteyJelle WiemeDominique GranierGuillaume MaurinVeronique Van SpeybroeckJong-San ChangPascal G. Yot

A1 Journal Article in CHEMICAL SCIENCE

High-rate nanofluidic energy absorption in porous zeolitic frameworks

Yueting SunSven RoggeAran LamaireSteven VandenbrandeJelle WiemeClive R. SiviourVeronique Van SpeybroeckJin-Chong Tan

A1 Journal Article in NATURE MATERIALS

Unravelling thermal stress due to thermal expansion mismatch in metal–organic frameworks for methane storage

Jelle WiemeVeronique Van Speybroeck

A1 Journal Article in JOURNAL OF MATERIALS CHEMISTRY A

2019

Advanced molecular simulations to computationally model phase stability and thermal properties of metal-organic frameworks

Jelle WiemeVeronique Van Speybroeck

Modeling the structural and thermal properties of loaded metal–organic frameworks : an interplay of quantum and anharmonic fluctuations

Venkat KapilJelle WiemeSteven VandenbrandeAran LamaireVeronique Van SpeybroeckMichele Ceriotti

A1 Journal Article in JOURNAL OF CHEMICAL THEORY AND COMPUTATION

On the importance of anharmonicities and nuclear quantum effects in modelling the structural properties and thermal expansion of MOF-5

Aran LamaireJelle WiemeSven RoggeMichel WaroquierVeronique Van Speybroeck

A1 Journal Article in JOURNAL OF CHEMICAL PHYSICS

Pillared-layered metal-organic frameworks for mechanical energy storage applications

Jelle WiemeSven RoggePascal G YotLouis VanduyfhuysSu-Kyung LeeJong-San ChangMichel WaroquierGuillaume MaurinVeronique Van Speybroeck

A1 Journal Article in JOURNAL OF MATERIALS CHEMISTRY A

Structure-mechanical stability relations of metal-organic frameworks via machine learning

Peyman Z. MoghadamSven RoggeAurelia LiChun-Man ChowJelle WiemeNoushin MoharramiMarta Aragones-AngladaGareth ConduitDiego A. Gomez-GualdronVeronique Van SpeybroeckDavid Fairen-Jimenez

A1 Journal Article in MATTER

The impact of lattice vibrations on the macroscopic breathing behavior of MIL-53(Al)

Alexander HoffmanJelle WiemeSven RoggeLouis VanduyfhuysVeronique Van Speybroeck

A1 Journal Article in Z. Krist.-Cryst. Mater.

Thermal engineering of metal–organic frameworks for adsorption applications : a molecular simulation perspective

Jelle WiemeSteven VandenbrandeAran LamaireVenkat KapilLouis VanduyfhuysVeronique Van Speybroeck

A1 Journal Article in ACS APPLIED MATERIALS & INTERFACES

i-PI 2.0 : a universal force engine for advanced molecular simulations

Venkat KapilMariana RossiOndrej MarsalekRiccardo PetragliaYair LitmanThomas SpuraBingqing ChengAlice CuzzocreaRobert H. MeißnerDavid M. WilkinsBenjamin A. HelfrechtPrzemysław JudaSébastien P. BienvenueWei FangJan KesslerIgor PoltavskySteven VandenbrandeJelle WiemeClemence CorminboeufThomas D. KühneDavid E. ManolopoulosThomas E. MarklandJeremy O. RichardsonAlexandre TkatchenkoGareth A. TribelloVeronique Van SpeybroeckMichele Ceriotti

A1 Journal Article in COMPUTER PHYSICS COMMUNICATIONS

2018

Elucidating the vibrational fingerprint of the flexible metal-organic framework MIL-53(Al) using a combined experimental/computational approach

Alexander HoffmanLouis VanduyfhuysIrena NevjesticJelle WiemeSven RoggeHannes DepauwPascal Van Der VoortHenk VrielinckVeronique Van Speybroeck

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY C

Extension of the QuickFF force field protocol for an improved accuracy of structural, vibrational, mechanical and thermal properties of metal-organic frameworks

Louis VanduyfhuysSteven VandenbrandeJelle WiemeMichel WaroquierToon VerstraelenVeronique Van Speybroeck

A1 Journal Article in JOURNAL OF COMPUTATIONAL CHEMISTRY

Protocol for identifying accurate collective variables in enhanced molecular dynamics simulations for the description of structural transformations in flexible metal-organic frameworks

Ruben DemuynckJelle WiemeSven RoggeKaren DedeckerLouis VanduyfhuysMichel WaroquierVeronique Van Speybroeck

A1 Journal Article in JOURNAL OF CHEMICAL THEORY AND COMPUTATION

Thermodynamic insight into stimuli-responsive behaviour of soft porous crystals

Louis VanduyfhuysSven RoggeJelle WiemeSteven VandenbrandeG MaurinMichel WaroquierVeronique Van Speybroeck

A1 Journal Article in NATURE COMMUNICATIONS

Tuning the balance between dispersion and entropy to design temperature-responsive flexible metal-organic frameworks

Jelle WiemeKurt LejaeghereGeorg KresseVeronique Van Speybroeck

A1 Journal Article in NATURE COMMUNICATIONS

2017

A series of sulfonic acid functionalized mixed-linker DUT-4 analogues : synthesis, gas sorption properties and catalytic performance

Guangbo WangKaren LeusKevin HendrickxJelle WiemeHannes DepauwYing-Ya LiuVeronique Van SpeybroeckPascal Van Der Voort

A1 Journal Article in DALTON TRANSACTIONS

Efficient construction of free energy profiles of breathing metal–organic frameworks using advanced molecular dynamics simulations

Ruben DemuynckSven RoggeLouis VanduyfhuysJelle WiemeMichel WaroquierVeronique Van Speybroeck

A1 Journal Article in JOURNAL OF CHEMICAL THEORY AND COMPUTATION

Mechanical properties of a gallium fumarate metal–organic framework : a joint experimental-modelling exploration

Padmini RamaswamyJelle WiemeElsa AlvarezLouis VanduyfhuysJean-Paul ItiéPaul FabryVeronique Van SpeybroeckChristian SerrePascal. G. YotGuillaume Maurin

A1 Journal Article in JOURNAL OF MATERIALS CHEMISTRY A

2016

A breathing zirconium metal-organic framework with reversible loss of crystallinity by correlated nanodomain formation

Bart BuekenFrederik VermoorteleMatthew J CliffeMichael T WharmbyDamien FoucherJelle WiemeLouis VanduyfhuysCharlotte MartineauNorbert StockFrancis TaulelleVeronique Van SpeybroeckAndrew L GoodwinDirk De Vos

A1 Journal Article in CHEMISTRY-A EUROPEAN JOURNAL

Exploring the flexibility of MIL-47(V)-type materials using force field molecular dynamics simulations

Jelle WiemeLouis VanduyfhuysSven RoggeMichel WaroquierVeronique Van Speybroeck

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY C

Thermodynamic insight in the high-pressure behavior of UiO-66: effect of linker defects and linker expansion

Sven RoggeJelle WiemeLouis VanduyfhuysSteven VandenbrandeGuillaume MaurinToon VerstraelenMichel WaroquierVeronique Van Speybroeck

A1 Journal Article in CHEMISTRY OF MATERIALS

2015

Fine-tuning the theoretically predicted structure of MIL-47(V) with the aid of powder X-ray diffraction

Thomas BogaertsLouis VanduyfhuysDanny VanpouckeJelle WiemeMichel WaroquierPascal Van Der VoortVeronique Van Speybroeck

A1 Journal Article in CRYSTENGCOMM