Research Explorer

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Project

First principle molecular dynamics simulations for complex chemical transformations in nanoporous materials

Outputs and Outcomes

Publications

Operando modeling of zeolite-catalyzed reactions using first-principles molecular dynamics simulations

Veronique Van SpeybroeckMassimo BocusPieter CnuddeLouis Vanduyfhuys

A1 Journal Article in ACS CATALYSIS

Challenges in modelling dynamic processes in realistic nanostructured materials at operating conditions

Veronique Van Speybroeck

A1 Journal Article in PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES

How water and ion mobility affect the NMR fingerprints of the hydrated JBW zeolite : a combined computational‐experimental investigation

Siebe VanlommelAlexander HoffmanSam SmetSambhu RadhakrishnanKarel AsselmanC. Vinod ChandranEric BreynaertChristine E. A. KirschhockJohan A. MartensVeronique Van Speybroeck

A1 Journal Article in CHEMISTRY-A EUROPEAN JOURNAL

An embedded interfacial network stabilizes inorganic CsPbI3 perovskite thin films

Julian A. SteeleTom BraeckeveltVittal PrakasamGiedrius DegutisHaifeng YuanHandong JinEduardo SolanoPascal PuechShreya BasakMaria Isabel Pintor-MonroyHans Van GorpGuillaume FleuryRuo Xi YangZhenni LinHaowei HuangElke DebroyeDmitry ChernyshovBin ChenMingyang WeiYi HouRobert GehlhaarJan GenoeSteven De FeyterSven RoggeAron WalshEdward H. SargentPeidong YangJohan HofkensVeronique Van SpeybroeckMaarten B. J. Roeffaers et al.

A1 Journal Article in NATURE COMMUNICATIONS

Acidity effect on benzene methylation kinetics over substituted H-MeAlPO-5 catalysts

Magnus MorténTomás Cordero-LanzacPieter CnuddeEvgeniy A. RedekopStian SvelleVeronique Van SpeybroeckUnni Olsbye

A1 Journal Article in JOURNAL OF CATALYSIS

Elucidation of the pre-nucleation phase directing metal-organic framework formation

Matthias FilezChiara CaratelliMiguel Rivera-TorrenteFrancesco Muniz MirandaMax HoekMaarten AltelaarAlbert J. R. HeckVeronique Van SpeybroeckBert M. Weckhuysen

A1 Journal Article in CELL REPORTS PHYSICAL SCIENCE

Engineering a highly defective stable UiO-66 with tunable Lewis-Brønsted acidity : the role of the hemilabile linker

Xiao FengJulianna HajekJena HimanshuGuangbo WangSavita Kaliya Perumal VeerapandianRino MorentNathalie De GeyterKaren LeyssensAlexander HoffmanVera MeynenCarlos MarquezDirk E De VosVeronique Van SpeybroeckKaren LeusPascal Van Der Voort et al.

A1 Journal Article in JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Dynamic interplay between defective UiO‐66 and protic solvents in activated processes

Chiara CaratelliJulianna HajekEvert Jan MeijerMichel WaroquierVeronique Van Speybroeck

A1 Journal Article in CHEMISTRY-A EUROPEAN JOURNAL

Unraveling the thermodynamic criteria for size-dependent spontaneous phase separation in soft porous crystals

Sven RoggeMichel WaroquierVeronique Van Speybroeck

A1 Journal Article in NATURE COMMUNICATIONS

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 et al.

A1 Journal Article in MATTER

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

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

Unraveling the thermodynamic conditions for negative gas adsorption in soft porous crystals

Louis VanduyfhuysVeronique Van Speybroeck

A1 Journal Article in COMMUNICATIONS PHYSICS

Thermal unequilibrium of strained black CsPbI3 thin films

Julian A. SteeleHandong JinIurii DovgaliukRobert F. BergerTom BraeckeveltHaifeng YuanCristina MartinEduardo Solano MinuesaKurt LejaeghereSven RoggeCharlotte NotebaertWouter VandezandeKris P. F. JanssenBart GoderisElke DebroyeYa-Kun WangYitong DongDongxin MaMakhsud SaidaminovHairen TanZhenghong LuVadim DyadkinDmitry ChernyshovVeronique Van SpeybroeckEdward H. SargentJohan HofkensMaarten B. J. Roeffaers et al.

A1 Journal Article in SCIENCE

Insight into the role of water on the methylation of hexamethylbenzene in H‐SAPO‐34 from first principle molecular dynamics simulations

Simon BailleulSven RoggeLouis VanduyfhuysVeronique Van Speybroeck

A1 Journal Article in CHEMCATCHEM

A supramolecular view on the cooperative role of Brønsted and Lewis acid sites in zeolites for methanol conversion

Simon BailleulIrina YarulinaAlexander HoffmanAbhay DokaniaEdy Abou-HamadAbhishek Dutta ChowdhuryGiovanni PietersJulianna HajekKristof De WispelaereMichel WaroquierJorge GasconVeronique Van Speybroeck et al.

A1 Journal Article in JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Ethene dimerization on zeolite-hosted Ni ions : reversible mobilization of the active site

Rasmus Yding BrogaardMustafa KømurcuMichael Martin DyballaAlexandru BotanVeronique Van SpeybroeckUnni OlsbyeKristof De Wispelaere

A1 Journal Article in ACS CATALYSIS

Effect of zeolite topology and reactor configuration on the direct conversion of CO2 to light olefins and aromatics

Adrian RamirezAbhishek Dutta ChowdhuryAbhay DokaniaPieter CnuddeMustafa CaglayanIrina YarulinaEdy Abou-HamadLieven GeversSamy Ould-ChikhKristof De WispelaereVeronique Van SpeybroeckJorge Gascon et al.

A1 Journal Article in ACS CATALYSIS

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.

Collective action of water molecules in zeolite dealumination

Malte NielsenAnders HafreagerRasmus Yding BrogaardKristof De WispelaereHanne FalsigPablo BeatoVeronique Van SpeybroeckStian Svelle

A1 Journal Article in CATALYSIS SCIENCE & TECHNOLOGY

Optical properties of isolated and covalent organic framework-embedded ruthenium complexes

Francesco Muniz MirandaLiesbeth De BrueckerArthur De VosFlore Vanden BusscheChristian StevensPascal Van Der VoortKurt LejaeghereVeronique Van Speybroeck

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY A

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

Active role of methanol in post-synthetic linker exchange in the metal–organic framework UiO-66

Joao MarreirosChiara CaratelliJulianna HajekAndraž KrajncGuillaume FleuryBart BuekenDirk E. De VosGregor MaliMaarten B. J. RoeffaersVeronique Van SpeybroeckRob Ameloot et al.

A1 Journal Article in CHEMISTRY OF MATERIALS

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

Modeling gas adsorption in flexible metal-organic frameworks via hybrid Monte Carlo/molecular dynamics schemes

Sven RoggeRuben GoeminneRuben DemuynckJuan José Gutiérrez SevillanoSteven VandenbrandeLouis VanduyfhuysMichel WaroquierToon VerstraelenVeronique Van Speybroeck

A1 Journal Article in ADVANCED THEORY AND SIMULATIONS

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 et al.

A1 Journal Article in COMPUTER PHYSICS COMMUNICATIONS

Ab initio evaluation of Henry coefficients using importance sampling

Steven VandenbrandeMichel WaroquierVeronique Van SpeybroeckToon Verstraelen

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

Hydrogen transfer versus methylation : on the genesis of aromatics formation in the Methanol-To-Hydrocarbons reaction over H-ZSM-5

Juan S. Martínez-EspínKristof De WispelaereTon V. W. JanssensStian SvelleKarl Petter LillerudPablo BeatoVeronique Van SpeybroeckUnni Olsbye

A1 Journal Article in ACS CATALYSIS