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Researcher
Kristof De Wispelaere
Profile
Projects
Publications
Activities
Awards & Distinctions
49
Results
2020
Insight into the effects of confined hydrocarbon species on the lifetime of methanol conversion catalysts
I. Lezcano-Gonzalez
E. Campbell
Alexander Hoffman
Massimo Bocus
I. V. Sazanovich
M. Towrie
M. Agote-Aran
E. K. Gibson
A. Greenaway
Kristof De Wispelaere
et al.
A1
Journal Article
in
NATURE MATERIALS
2020
Mechanistic insight into the framework methylation of H-ZSM-5 for varying methanol loadings and Si/Al ratios using first-principles molecular dynamics simulations
Stefan A. F. Nastase
Pieter Cnudde
Louis Vanduyfhuys
Kristof De Wispelaere
Veronique Van Speybroeck
C. Richard A. Catlow
Andrew J. Logsdail
A1
Journal Article
in
ACS CATALYSIS
2020
2019
A supramolecular view on the cooperative role of Brønsted and Lewis acid sites in zeolites for methanol conversion
Simon Bailleul
Irina Yarulina
Alexander Hoffman
Abhay Dokania
Edy Abou-Hamad
Abhishek Dutta Chowdhury
Giovanni Pieters
Julianna Hajek
Kristof De Wispelaere
Michel Waroquier
et al.
A1
Journal Article
in
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
2019
Collective action of water molecules in zeolite dealumination
Malte Nielsen
Anders Hafreager
Rasmus Yding Brogaard
Kristof De Wispelaere
Hanne Falsig
Pablo Beato
Veronique Van Speybroeck
Stian Svelle
A1
Journal Article
in
CATALYSIS SCIENCE & TECHNOLOGY
2019
Effect of zeolite topology and reactor configuration on the direct conversion of CO2 to light olefins and aromatics
Adrian Ramirez
Abhishek Dutta Chowdhury
Abhay Dokania
Pieter Cnudde
Mustafa Caglayan
Irina Yarulina
Edy Abou-Hamad
Lieven Gevers
Samy Ould-Chikh
Kristof De Wispelaere
et al.
A1
Journal Article
in
ACS CATALYSIS
2019
Ethene dimerization on zeolite-hosted Ni ions : reversible mobilization of the active site
Rasmus Yding Brogaard
Mustafa Kømurcu
Michael Martin Dyballa
Alexandru Botan
Veronique Van Speybroeck
Unni Olsbye
Kristof De Wispelaere
A1
Journal Article
in
ACS CATALYSIS
2019
2018
How chain length and branching influence the alkene cracking reactivity on H-ZSM-5
Pieter Cnudde
Kristof De Wispelaere
Louis Vanduyfhuys
Ruben Demuynck
Jeroen Van der Mynsbrugge
Michel Waroquier
Veronique Van Speybroeck
A1
Journal Article
in
ACS CATALYSIS
2018
On the intrinsic dynamic nature of the rigid UiO-66 metal-organic framework
Julianna Hajek
Chiara Caratelli
Ruben Demuynck
Kristof De Wispelaere
Louis Vanduyfhuys
Michel Waroquier
Veronique Van Speybroeck
A1
Journal Article
in
CHEMICAL SCIENCE
2018
Structure–performance descriptors and the role of Lewis acidity in the methanol-to-propylene process
Irina Yarulina
Kristof De Wispelaere
Simon Bailleul
Joris Goetze
Mike Radersma
Edy Abou-Hamad
Ina Vollmer
Maarten Goesten
Brahim Mezari
Emiel J. M. Hensen
et al.
Correction
2018
Structure–performance descriptors and the role of Lewis acidity in the methanol-to-propylene process
Irina Yarulina
Kristof De Wispelaere
Simon Bailleul
Joris Goetze
Mike Radersma
Edy Abou-Hamad
Ina Vollmer
Maarten Goesten
Brahim Mezari
Emiel J. M. Hensen
et al.
A1
Journal Article
in
NATURE CHEMISTRY
2018
2017
Benzene co-reaction with methanol and dimethyl ether over zeolite and zeotype catalysts : evidence of parallel reaction paths to toluene and diphenylmethane
Juan S Martinez-Espin
Kristof De Wispelaere
Marius Westgard Erichsen
Stian Svelle
Ton VW Janssens
Veronique Van Speybroeck
Pablo Beato
Unni Olsbye
A1
Journal Article
in
JOURNAL OF CATALYSIS
2017
Correction to “Shape-Selective Diffusion of Olefins in 8-Ring Solid Acid Microporous Zeolites”
An Ghysels
Samuel Moors
Karen Hemelsoet
Kristof De Wispelaere
Michel Waroquier
German Sastre
Veronique Van Speybroeck
Correction
2017
Effect of temperature and branching on the nature and stability of alkene cracking intermediates in H-ZSM-5
Pieter Cnudde
Kristof De Wispelaere
Jeroen Van der Mynsbrugge
Michel Waroquier
Veronique Van Speybroeck
A1
Journal Article
in
JOURNAL OF CATALYSIS
2017
Entropy contributions to transition state modeling
Kristof De Wispelaere
Louis Vanduyfhuys
Veronique Van Speybroeck
Bookchapter
in
Modelling and simulation in the science of micro- and Meso-Porous materials
2017
Hydrogen transfer versus methylation : on the genesis of aromatics formation in the Methanol-To-Hydrocarbons reaction over H-ZSM-5
Juan S. Martínez-Espín
Kristof De Wispelaere
Ton V. W. Janssens
Stian Svelle
Karl Petter Lillerud
Pablo Beato
Veronique Van Speybroeck
Unni Olsbye
A1
Journal Article
in
ACS CATALYSIS
2017
Theoretical tool box for a better catalytic understanding
Michel Waroquier
Kristof De Wispelaere
Julianna Hajek
Sven Rogge
Jeroen Van der Mynsbrugge
Veronique Van Speybroeck
Bookchapter
in
Nanotechnology in catalysis : applications in the chemical industry, energy development, and environment protection
2017
2016
Insight into the effect of water on the methanol-to-olefins conversion in H-SAPO-34 from molecular simulations and in situ microspectroscopy
Kristof De Wispelaere
Caterina S Wondergem
Bernd Ensing
Karen Hemelsoet
Evert Jan Meijer
Bert M Weckhuysen
Veronique Van Speybroeck
Javier Ruiz-Martinez
A1
Journal Article
in
ACS CATALYSIS
2016
On the stability and nature of adsorbed pentene in Bronsted acid zeolite H-ZSM-5 at 323 K
Julianna Hajek
Jeroen Van der Mynsbrugge
Kristof De Wispelaere
Pieter Cnudde
Louis Vanduyfhuys
Michel Waroquier
Veronique Van Speybroeck
A1
Journal Article
in
JOURNAL OF CATALYSIS
2016
Suppression of the aromatic cycle in methanol-to-olefins reaction over ZSM-5 by post-synthetic modification using calcium
Irina Yarulina
Simon Bailleul
Alexey Pustovarenko
Javier Ruiz Martinez
Kristof De Wispelaere
Julianna Hajek
Bert M. Weckhuysen
Klaartje Houben
Marc Baldus
Veronique Van Speybroeck
et al.
A1
Journal Article
in
ChemCatChem
2016
Towards molecular control of elementary reactions in zeolite catalysis by advanced molecular simulations mimicking operating conditions
Kristof De Wispelaere
Simon Bailleul
Veronique Van Speybroeck
A1
Journal Article
in
CATALYSIS SCIENCE & TECHNOLOGY
2016
2015
Advanced molecular simulations of reaction mechanisms and complex reaction environments in the methanol to olefins process
Kristof De Wispelaere
Veronique Van Speybroeck
Dissertation
2015
Complex reaction environments and competing reaction mechanisms in zeolite catalysis: insights from advanced molecular dynamics
Kristof De Wispelaere
B Ensing
An Ghysels
EJ Meijer
Veronique Van Speybroeck
A1
Journal Article
in
CHEMISTRY-A EUROPEAN JOURNAL
2015
Exploring new frontiers in modeling complex zeolite-catalyzed reactions using advanced molecular dynamics techniques
Kristof De Wispelaere
B Ensing
An Ghysels
EJ Meijer
Veronique Van Speybroeck
C3
Conference
2015
How zeolitic acid strength and composition alter the reactivity of alkenes and aromatics towards methanol
Marius Westgård Erichsen
Kristof De Wispelaere
Karen Hemelsoet
Samuel Moors
Thomas Deconinck
Michel Waroquier
Stian Svelle
Veronique Van Speybroeck
Unni Olsbye
A1
Journal Article
in
JOURNAL OF CATALYSIS
2015
Shape-selective diffusion of olefins in 8-ring solid acid microporous zeolites
An Ghysels
Samuel Moors
Karen Hemelsoet
Kristof De Wispelaere
Michel Waroquier
German Sastre
Veronique Van Speybroeck
A1
Journal Article
in
JOURNAL OF PHYSICAL CHEMISTRY C
2015
2014
Dynamic ab initio study towards new hydrocarbon pool cycles for the MTO-conversion in H-SAPO-5
Thomas Deconinck
Kristof De Wispelaere
Jeroen Van der Mynsbrugge
Samuel Moors
M Westgård Erichsen
S Svelle
U Olsbye
Karen Hemelsoet
Veronique Van Speybroeck
C3
Conference
2014
First principle chemical kinetics in zeolites: the methanol-to-olefin process as a case study
Veronique Van Speybroeck
Kristof De Wispelaere
Jeroen Van der Mynsbrugge
Matthias Vandichel
Karen Hemelsoet
Michel Waroquier
A1
Journal Article
in
CHEMICAL SOCIETY REVIEWS
2014
First-principle kinetic study of butene cracking on H-ZSM-5
Pieter Cnudde
Jeroen Van der Mynsbrugge
Kristof De Wispelaere
Karen Hemelsoet
Veronique Van Speybroeck
C3
Conference
2014
Insight into the formation and reactivity of framework-bound methoxide species in H-ZSM-5 from static and dynamic molecular simulations
Jeroen Van der Mynsbrugge
Samuel Moors
Kristof De Wispelaere
Veronique Van Speybroeck
A1
Journal Article
in
CHEMCATCHEM
2014
Selective catalytic reduction of NOx by ammonia: adsorption of NO on Cu-SSZ-13 using Ab initio simulations
Tom Van Den Heede
Kristof De Wispelaere
Jeroen Van der Mynsbrugge
I Lezcano-Gonzalez
A Baele
BM Weckhuysen
Veronique Van Speybroeck
Karen Hemelsoet
C3
Conference
2014
2013
Complete low-barrier side-chain route for olefin formation during methanol conversion in H-SAPO-34
Kristof De Wispelaere
Karen Hemelsoet
Michel Waroquier
Veronique Van Speybroeck
A1
Journal Article
in
JOURNAL OF CATALYSIS
2013
Identification of intermediates in zeolite-catalyzed reactions by in situ UV/Vis microspectroscopy and a complementary set of molecular simulations
Karen Hemelsoet
Qingyun Qian
Thierry De Meyer
Kristof De Wispelaere
Bart De Sterck
Bert M Weckhuysen
Michel Waroquier
Veronique Van Speybroeck
A1
Journal Article
in
CHEMISTRY-A EUROPEAN JOURNAL
2013
Low-barrier route for the MTO reaction in H-SAPO-34: insight from extended cluster models and molecular dynamics
Kristof De Wispelaere
Karen Hemelsoet
Samuel Moors
Michel Waroquier
Veronique Van Speybroeck
C3
Conference
2013
Mechanistic studies on chabazite-type methanol-to-olefin catalysts: insights from time-resolved UV/Vis microspectroscopy combined with theoretical simulations
Veronique Van Speybroeck
Karen Hemelsoet
Kristof De Wispelaere
Qingyun Qian
Jeroen Van der Mynsbrugge
Bart De Sterck
BM Weckhuysen
Michel Waroquier
A1
Journal Article
in
CHEMCATCHEM
2013
Molecular dynamics kinetic study on the zeolite-catalyzed benzene methylation in ZSM-5
Samuel Moors
Kristof De Wispelaere
Jeroen Van der Mynsbrugge
Michel Waroquier
Veronique Van Speybroeck
A1
Journal Article
in
ACS CATALYSIS
2013
The mechanism of methanol conversion: insight from extended cluster models and molecular dynamics
Kristof De Wispelaere
Karen Hemelsoet
Samuel Moors
Jeroen Van der Mynsbrugge
Michel Waroquier
Veronique Van Speybroeck
C3
Conference
2013
UV/Vis spectra of carbonaceous methanol-to-olefins intermediates using TD-DFT combined with molecular dynamics
Karen Hemelsoet
Qingyun Qian
Kristof De Wispelaere
Thierry De Meyer
Andy Van Yperen-De Deyne
Michel Waroquier
Bert M Weckhuysen
Veronique Van Speybroeck
C3
Conference
2013
Unraveling the reaction mechanism of methanol conversion : the synergy between extended cluster models and molecular dynamics
Kristof De Wispelaere
Karen Hemelsoet
Samuel Moors
Jeroen Van der Mynsbrugge
Michel Waroquier
Veronique Van Speybroeck
C3
Conference
2013
Unraveling the reaction mechanisms governing methanol-to-olefins catalysis by theory and experiment
Karen Hemelsoet
Jeroen Van der Mynsbrugge
Kristof De Wispelaere
Michel Waroquier
Veronique Van Speybroeck
A1
Journal Article
in
CHEMPHYSCHEM
2013
2012
A combined theoretical and in-situ spectroscopy study to obtain mechanistic insight into active MTO routes in chabazite derived topologies
Veronique Van Speybroeck
Karen Hemelsoet
Kristof De Wispelaere
Jeroen Van der Mynsbrugge
Michel Waroquier
Q Qian
BM Weckhuysen
C3
Conference
2012
Ab initio study on the active olefin producing reaction cycles during methanol conversion in H-SAPO-34
Kristof De Wispelaere
Karen Hemelsoet
Michel Waroquier
Veronique Van Speybroeck
C3
Conference
2012
Active olefin producing reaction cycles during methanol conversion in H-SAPO-34: an ab initio study
Kristof De Wispelaere
Karen Hemelsoet
Michel Waroquier
Veronique Van Speybroeck
C3
Conference
2012
Computation of chemical kinetics: olefin producing reaction routes during methanol conversion as a case study
Kristof De Wispelaere
Karen Hemelsoet
Michel Waroquier
Veronique Van Speybroeck
C3
Conference
2012
Identification of carbonaceous compounds in H-SAPO-34: a combined TDDFT and in-situ spectroscopy study
Karen Hemelsoet
Q Qian
Kristof De Wispelaere
Michel Waroquier
BM Weckhuysen
Veronique Van Speybroeck
C3
Conference
2012
2011
A theoretical and experimental spectroscopy study on methanol and ethanol conversion over H-SAPO-34
Karen Hemelsoet
An Ghysels
Davide Mores
Kristof De Wispelaere
Veronique Van Speybroeck
Bert M Weckhuysen
Michel Waroquier
C3
Conference
2011
Ab initio study on the deactivation of an H-SSZ-13 and H-SAPO-34 catalyst during the MTO process
Kristof De Wispelaere
Jeroen Van der Mynsbrugge
Bart De Sterck
Karen Hemelsoet
Michel Waroquier
Veronique Van Speybroeck
C3
Conference
2011
Ab initio study on the deactivation of zeolite and zeotype catalysts during the MTO process
Kristof De Wispelaere
Jeroen Van der Mynsbrugge
Bart De Sterck
Karen Hemelsoet
Michel Waroquier
Veronique Van Speybroeck
C3
Conference
2011
Experimental and theoretical IR study of methanol and ethanol conversion over H-SAPO-34
Karen Hemelsoet
An Ghysels
Davide Mores
Kristof De Wispelaere
Veronique Van Speybroeck
Bert M Weckhuysen
Michel Waroquier
A1
Journal Article
in
CATALYSIS TODAY
2011
Investigation of confinement effects on zeolite-catalyzed methylation reactions
Jeroen Van der Mynsbrugge
Kristof De Wispelaere
Jeroen De Ridder
Karen Hemelsoet
Michel Waroquier
Veronique Van Speybroeck
C3
Conference
2011