Research Explorer

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Researcher

Jeroen Van der Mynsbrugge

Awards & Distinctions

40 Results

2018

How chain length and branching influence the alkene cracking reactivity on H-ZSM-5

Pieter CnuddeKristof De WispelaereLouis VanduyfhuysRuben DemuynckJeroen Van der MynsbruggeMichel WaroquierVeronique Van Speybroeck

A1 Journal Article in ACS CATALYSIS

Understanding brønsted-acid catalyzed monomolecular reactions of Alkanes in Zeolite Pores by combining insights from experiment and theory

Jeroen Van der MynsbruggeAmber JandaLi-Chiang LinVeronique Van SpeybroeckMartin Head-GordonAlexis T. Bell

A1 Journal Article in CHEMPHYSCHEM

2017

Effect of temperature and branching on the nature and stability of alkene cracking intermediates in H-ZSM-5

Pieter CnuddeKristof De WispelaereJeroen Van der MynsbruggeMichel WaroquierVeronique Van Speybroeck

A1 Journal Article in JOURNAL OF CATALYSIS

Theoretical analysis of the influence of pore geometry on monomolecular cracking and dehydrogenation of n-Butane in Brønsted acidic zeolites

Jeroen Van der MynsbruggeAmber JandaShaama Mallikarjun SharadaLi-Chiang LinVeronique Van SpeybroeckMartin Head-GordonAlexis T Bell

A1 Journal Article in ACS CATALYSIS

Theoretical tool box for a better catalytic understanding

Michel WaroquierKristof De WispelaereJulianna HajekSven RoggeJeroen Van der MynsbruggeVeronique Van Speybroeck

Bookchapter in Nanotechnology in catalysis : applications in the chemical industry, energy development, and environment protection

2016

On the stability and nature of adsorbed pentene in Bronsted acid zeolite H-ZSM-5 at 323 K

Julianna HajekJeroen Van der MynsbruggeKristof De WispelaerePieter CnuddeLouis VanduyfhuysMichel WaroquierVeronique Van Speybroeck

A1 Journal Article in JOURNAL OF CATALYSIS

2014

Dynamic ab initio study towards new hydrocarbon pool cycles for the MTO-conversion in H-SAPO-5

Thomas DeconinckKristof De WispelaereJeroen Van der MynsbruggeSamuel MoorsM Westgård ErichsenS SvelleU OlsbyeKaren HemelsoetVeronique Van Speybroeck

First principle chemical kinetics in zeolites: the methanol-to-olefin process as a case study

Veronique Van SpeybroeckKristof De WispelaereJeroen Van der MynsbruggeMatthias VandichelKaren HemelsoetMichel Waroquier

A1 Journal Article in CHEMICAL SOCIETY REVIEWS

First-principle kinetic study of butene cracking on H-ZSM-5

Pieter CnuddeJeroen Van der MynsbruggeKristof De WispelaereKaren HemelsoetVeronique Van Speybroeck

Insight into the formation and reactivity of framework-bound methoxide species in H-ZSM-5 from static and dynamic molecular simulations

Jeroen Van der MynsbruggeSamuel MoorsKristof De WispelaereVeronique Van Speybroeck

A1 Journal Article in CHEMCATCHEM

Molecular-level understanding of adsorption and zeolite-catalyzed reactions in the methanol-to-olefins process

Jeroen Van der MynsbruggeVeronique Van Speybroeck

Selective catalytic reduction of NOx by ammonia: adsorption of NO on Cu-SSZ-13 using Ab initio simulations

Tom Van Den HeedeKristof De WispelaereJeroen Van der MynsbruggeI Lezcano-GonzalezA BaeleBM WeckhuysenVeronique Van SpeybroeckKaren Hemelsoet

2013

Enthalpy and entropy barriers explain the effects of topology on the kinetics of zeolite-catalyzed reactions

Jeroen Van der MynsbruggeJeroen De RidderKaren HemelsoetMichel WaroquierVeronique Van Speybroeck

A1 Journal Article in CHEMISTRY-A EUROPEAN JOURNAL

Mechanistic studies on chabazite-type methanol-to-olefin catalysts: insights from time-resolved UV/Vis microspectroscopy combined with theoretical simulations

Veronique Van SpeybroeckKaren HemelsoetKristof De WispelaereQingyun QianJeroen Van der MynsbruggeBart De SterckBM WeckhuysenMichel Waroquier

A1 Journal Article in CHEMCATCHEM

Molecular dynamics kinetic study on the zeolite-catalyzed benzene methylation in ZSM-5

Samuel MoorsKristof De WispelaereJeroen Van der MynsbruggeMichel WaroquierVeronique Van Speybroeck

A1 Journal Article in ACS CATALYSIS

The mechanism of methanol conversion: insight from extended cluster models and molecular dynamics

Kristof De WispelaereKaren HemelsoetSamuel MoorsJeroen Van der MynsbruggeMichel WaroquierVeronique Van Speybroeck

Unraveling the reaction mechanism of methanol conversion : the synergy between extended cluster models and molecular dynamics

Kristof De WispelaereKaren HemelsoetSamuel MoorsJeroen Van der MynsbruggeMichel WaroquierVeronique Van Speybroeck

Unraveling the reaction mechanisms governing methanol-to-olefins catalysis by theory and experiment

Karen HemelsoetJeroen Van der MynsbruggeKristof De WispelaereMichel WaroquierVeronique Van Speybroeck

A1 Journal Article in CHEMPHYSCHEM

2012

A combined theoretical and in-situ spectroscopy study to obtain mechanistic insight into active MTO routes in chabazite derived topologies

Veronique Van SpeybroeckKaren HemelsoetKristof De WispelaereJeroen Van der MynsbruggeMichel WaroquierQ QianBM Weckhuysen

Efficient approach for the computational study of alcohol and nitrile adsorption in H-ZSM-5

Jeroen Van der MynsbruggeKaren HemelsoetMatthias VandichelMichel WaroquierVeronique Van Speybroeck

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY C

Kinetic study on key reaction steps in methanol-to-olefin conversion: influence of catalyst topology

Jeroen Van der MynsbruggeJeroen De RidderMichel WaroquierVeronique Van Speybroeck

Kinetic study on the effects of zeolite topology on methylation reactions in the methanol-to-olefins process

Jeroen Van der MynsbruggeJeroen De RidderKaren HemelsoetMichel WaroquierVeronique Van Speybroeck

Methylation of benzene by methanol: single-site kinetics over H-ZSM-5 and H-beta zeolite catalysts

Jeroen Van der MynsbruggeMelina VisurUnni OlsbyePablo BeatoMorten BjorgenVeronique Van SpeybroeckStian Svelle

A1 Journal Article in JOURNAL OF CATALYSIS

2011

Ab initio study on the deactivation of an H-SSZ-13 and H-SAPO-34 catalyst during the MTO process

Kristof De WispelaereJeroen Van der MynsbruggeBart De SterckKaren HemelsoetMichel WaroquierVeronique Van Speybroeck

Ab initio study on the deactivation of zeolite and zeotype catalysts during the MTO process

Kristof De WispelaereJeroen Van der MynsbruggeBart De SterckKaren HemelsoetMichel WaroquierVeronique Van Speybroeck

Effects of zeolite topology on methylation reactions in the MTO process from a theoretical perspective

Jeroen De RidderJeroen Van der MynsbruggeBart De SterckKaren HemelsoetMichel WaroquierVeronique Van Speybroeck

First principle kinetic studies of zeolite-catalyzed methylation reactions

Veronique Van SpeybroeckJeroen Van der MynsbruggeMatthias VandichelKaren HemelsoetDavid LesthaegheAn GhyselsGuy MarinMichel Waroquier

A1 Journal Article in JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

First principle study on the kinetics of zeolite-catalyzed methylation reactions

Jeroen Van der MynsbruggeMichel WaroquierVeronique Van Speybroeck

Full theoretical cycle for both Ethene and Propene formation during Methanol-to-Olefin conversion in H-ZSM-5

David LesthaegheJeroen Van der MynsbruggeMatthias VandichelMichel WaroquierVeronique Van Speybroeck

A1 Journal Article in CHEMCATCHEM

Investigation of confinement effects on zeolite-catalyzed methylation reactions

Jeroen Van der MynsbruggeKristof De WispelaereJeroen De RidderKaren HemelsoetMichel WaroquierVeronique Van Speybroeck

Kinetic study of methylation reactions in zeolites

Jeroen Van der MynsbruggeMichel WaroquierVeronique Van Speybroeck

2010

Assembly of cyclic hydrocarbons from ethene and propene in acid zeolite catalysis to produce active catalytic sites for MTO conversion

Matthias VandichelDavid LesthaegheJeroen Van der MynsbruggeMichel WaroquierVeronique Van Speybroeck

A1 Journal Article in JOURNAL OF CATALYSIS

Assessment of a computationally efficient protocol for the study of adsorption complexes in zeolites

Jeroen Van der MynsbruggeKaren HemelsoetMatthias VandichelMichel WaroquierVeronique Van Speybroeck

Development of first principle based force fields to describe adsorption and diffusion in MOFs including lattice dynamics

Veronique Van SpeybroeckLouis VanduyfhuysToon VerstraelenMatthias VandichelJeroen Van der MynsbruggeMichel Waroquier

Diffusion and adsorption of aromatic guests in MOFs studied by ab initio and force field simulations including lattice dynamics

Louis VanduyfhuysToon VerstraelenMatthias VandichelJeroen Van der MynsbruggeMichel WaroquierVeronique Van Speybroeck

First principle kinetic studies of zeolite-catalyzed methylation reactions: towards kinetic accuracy for rate constants

Veronique Van SpeybroeckJeroen Van der MynsbruggeMatthias VandichelKaren HemelsoetDavid LesthaegheMichel Waroquier

Insights on the adsorption behavior of aromatics in MIL-47 and MIL-53 from a theoretical perspective

Matthias VandichelJeroen Van der MynsbruggeToon VerstraelenMichael MaesLuc AlaertsDirk De VosMichel WaroquierVeronique Van Speybroeck

Theoretical study of adsorption complexes in H-ZSM-5

Jeroen Van der MynsbruggeKaren HemelsoetMatthias VandichelMichel WaroquierVeronique Van Speybroeck

Theoretical validation of a fully functional route to both ethene and propene formation for methanol-to-olefin conversion in H-ZSM-5

Jeroen Van der MynsbruggeDavid LesthaegheMatthias VandichelVeronique Van SpeybroeckMichel Waroquier

2009

Theoretical verification of the alkene hydrocarbon pool cycle for MTO conversion in ZSM-5

Jeroen Van der MynsbruggeDavid LesthaegheMatthias VandichelVeronique Van SpeybroeckMichel Waroquier