Kristof De Wispelaere

Kristof De Wispelaere is a postdoctoral researcher at the Center for Molecular Modeling (CMM) at Ghent University. He graduated as chemical engineer at Ghent University in 2011, received a predoctoral fellowship from the Research Foundation Flanders (FWO) and obtained his PhD in 2015 under supervision of Prof. Veronique Van Speybroeck. During his PhD he studied advanced molecular simulations of reaction mechanisms and complex reaction environments in the methanol to olefins process. He stayed six months in the computational chemistry group of the van ‘t Hoff Institute for Molecular Sciences at University of Amsterdam under the supervision of Prof. E. J. Meijer, working on the application of advanced molecular dynamics simulations to the study of zeolite-catalyzed reactions.

In 2016-2017 he was a Belgian American Educational Foundation (BAEF) postdoctoral fellow in the SUNCAT Center for Interface Science and Catalysis of Prof. Jens Nørskov at Stanford University (http://suncat.stanford.edu/). He also holds a postdoctoral fellowship from the Research Foundation Flanders (FWO). From September 2017, he is a visiting researcher at Karlsruhe Institute of Technology in the group of Felix Studt.

His current computational catalysis research focuses on active site engineering for propene-on-demand processes and controlling selectivity and deactivation for zeolite-catalyzed conversions by using molecular models that mimic realistic operating conditions.

A1 Publications

Published

2020

Insight into the effects of confined hydrocarbon species on the lifetime of methanol conversion catalysts , I. Lezcano-Gonzalez, E. Campbell, A.E.J. Hoffman, M. Bocus, I.V. Sazanovich, M. Towrie, M. Agote-Aran, E.K. Gibson, A. Greenaway, K. De Wispelaere, V. Van Speybroeck, A.M. Beale , Nature Materials , 19, 1081–1087 , 2020 , IF: 38.663 , 1/159 [Q1]
Mechanistic insight into the framework methylation ofH-ZSM-5 for varying methanol loading and Si/Al ratiousing first principles molecular dynamics simulations , S. A. F. Nastase, P. Cnudde, L. Vanduyfhuys, K. De Wispelaere, V. Van Speybroeck, C.R.A. Catlow, A. J. Logsdail , ACS Catalysis , 10, 15, 8904-8915 , 2020 , IF: 12.221 , 12/159 [Q1]

2019

A Supramolecular View on the Cooperative Role of Brønsted andLewis Acid Sites in Zeolites for Methanol Conversion , S. Bailleul, I. Yarulina, A.E.J. Hoffman, A. Dokania, E. Abou-Hamad, A. Dutta Chowdhury, G. Pieters, J. Hajek, K. De Wispelaere, M. Waroquier, J. Gascon, V. Van Speybroeck , JACS (Journal of the American Chemical Society) , 141 (37), 14823-14842 , 2019 , IF: 14.695 , 12/172 [Q1]
Collective action of water molecules in zeolite dealumination , M. Nielsen, A. Hafreager, R. Brogaard, K. De Wispelaere, H. Falsig, P. Beato, V. Van Speybroeck, S. Svelle , Catalysis Science & Technology , 9 (14), 3721-3725 , 2019 , IF: 5.365 , 27/145 [Q1]
Effect of zeolite topology and reactor configuration on the direct conversion of CO2 to light olefins and aromatics , A. Ramirez Galilea, A. Dutta Chowdhury, A. Dokania, P. Cnudde, M. Caglayan, I. Yarulina, E. Abou-Hamad, L. Gevers, S. Ould-Chikh, K. De Wispelaere, V. Van Speybroeck, J. Gascon , ACS Catalysis , 9, 6320-6334 , 2019 , IF: 11.384 , 11/145 [Q1]
Ethene Dimerization on Zeolite-Hosted Ni ions: Reversible Mobilization of the Active Site , R. Brogaard, M. Kømurcu, M. Dyballa, A. Botan, V. Van Speybroeck, U. Olsbye, K. De Wispelaere , ACS Catalysis , 9, 5645−5650 , 2019 , IF: 11.384 , 11/145 [Q1]

2018

How chain length and branching influence the alkene cracking reactivity on H-ZSM-5 , P. Cnudde, K. De Wispelaere, L. Vanduyfhuys, R. Demuynck, J. Van der Mynsbrugge, M. Waroquier, V. Van Speybroeck , ACS Catalysis , 8, 9579 − 9595 , 2018 , IF: 11.384 , 11/145 [Q1]
Structure–performance descriptors and the role of Lewis acidity in the methanol-to-propylene process , I. Yarulina, K. De Wispelaere, S. Bailleul, J. Goetze, M. Radersma, E. Abou-Hamad, I. Vollmer, M. Goesten, B. Mezari, E.J.M. Hensen, J. S. Martínez-Espín, M. Morten, S. Mitchell, J. Perez-Ramirez, U. Olsbye, B.M. Weckhuysen, V. Van Speybroeck, F. Kapteijn, J. Gascon , Nature Chemistry , 10 (8), 804-812 , 2018 , IF: 25.870 , 4/166
Understanding zeolite-catalyzed benzene methylation reactions by methanol and dimethyl ether at operating conditions from first principle microkinetic modeling and experiments , K. De Wispelaere, J. S. Martínez-Espín, M. J. Hoffmann, S. Svelle, U. Olsbye, T. Bligaard , Catalysis Today , 312, 35-43 , 2018 , IF: 4.636 , 6/72 [Q1]
On the intrinsic dynamic nature of the rigid UiO-66 metal-organic framework , J. Hajek, C. Caratelli, R. Demuynck, K. De Wispelaere, L. Vanduyfhuys, M. Waroquier, V. Van Speybroeck , Chemical Science , 9 (10), 2723-2732 , 2018 , IF: 8.688 , 17/166 [Q1]

2017

Hydrogen transfer versus methylation: on the genesis of aromatics formation in the Methanol-To-Hydrocarbons over H-ZSM-5 , J. S. Martínez-Espín, K. De Wispelaere, T. V. Janssens, S. Svelle, K. P. Lillerud, P. Beato, V. Van Speybroeck, U. Olsbye , ACS Catalysis , 7, 5773–5780 , 2017 , IF: 10.614 , 11/145 [Q1]
Benzene co-reaction with methanol and dimethyl ether over zeolite and zeotype catalysts: Evidence of parallel reaction paths to toluene and diphenylmethane , J. S. Martínez-Espín, K. De Wispelaere, M. Westgård Erichsen, S. Svelle, T. V. Janssens, V. Van Speybroeck, P. Beato, U. Olsbye , Journal of Catalysis , 349, 136-148 , 2017 , IF: 6.844 , 5/135 [Q1]
Effect of temperature and branching on the nature and stability of alkene cracking intermediates in H-ZSM-5 , P. Cnudde, K. De Wispelaere, J. Van der Mynsbrugge, M. Waroquier, V. Van Speybroeck , Journal of Catalysis , 345, 53-69 , 2017 , IF: 6.844 , 5/135 [Q1]

2016

Suppression of the Aromatic Cycle in Methanol-to-Olefins Reaction over ZSM-5 by Post-Synthetic Modification Using Calcium , I. Yarulina, S. Bailleul, A. Pustovarenko, J. Ruiz-Martinez, K. De Wispelaere, J. Hajek, B.M. Weckhuysen, K. Houben, M. Baldus, V. Van Speybroeck, F. Kapteijn, J. Gascon , ChemCatChem , 8 (19) 3057–3063 , 2016 , IF: 4.724 , 29/144 [Q1]
On the stability and nature of adsorbed pentene in Brønsted acid zeolite H-ZSM-5 at 323 K , J. Hajek, J. Van der Mynsbrugge, K. De Wispelaere, P. Cnudde, L. Vanduyfhuys, M. Waroquier, V. Van Speybroeck , Journal of Catalysis , 340, 227 - 235 , 2016 , IF: 7.354 , 4/135 [Q1]
Towards molecular control of elementary reactions in zeolite catalysis by advanced molecular simulations mimicking operating conditions , K. De Wispelaere, S. Bailleul, V. Van Speybroeck , Catalysis Science & Technology , 6, 2686 – 2705 , 2016 , IF: 5.287 , 28/144 [Q1]
Insight into the Effect of Water on the Methanol-to-Olefins Conversion in H-SAPO-34 from Molecular Simulations and in Situ Microspectroscopy , K. De Wispelaere, C.S. Wondergem, B. Ensing, K. Hemelsoet, E.J. Meijer, B.M. Weckhuysen, V. Van Speybroeck, J. Ruiz-Martinez , ACS Catalysis , 6, 1991-2002 , 2016 , IF: 9.307 , 11/144 [Q1]

2015

Shape-selective diffusion of olefins in 8-ring solid acid microporous zeolites , A. Ghysels, S.L. Moors, K. Hemelsoet, K. De Wispelaere, M. Waroquier, G. Sastre, V. Van Speybroeck , Journal of Physical Chemistry C , 119, 41, 23721-23734 , 2015 , IF: 4.509 , 38/271 [Q1]
How zeolitic acid strength and composition alter the reactivity of alkenes and aromatics towards methanol , M.W. Erichsen, K. De Wispelaere, K. Hemelsoet, S.L. Moors, T. Deconinck, M. Waroquier, S. Svelle, V. Van Speybroeck, U. Olsbye , Journal of Catalysis , 328, 186-196 , 2015 , IF: 7.354 , 4/135 [Q1]
Complex reaction environments and competing reaction mechanisms in zeolite catalysis: insights from advanced molecular dynamics , K. De Wispelaere, B. Ensing, A. Ghysels, E.J. Meijer, V. Van Speybroeck , Chemistry - A European Journal , 21 (26), 9385-9396 , 2015 , IF: 5.771 , 24/163 [Q1]

2014

First principle chemical kinetics in zeolites: The Methanol-to-Olefin process as a case study , V. Van Speybroeck, K. De Wispelaere, J. Van der Mynsbrugge, M. Vandichel, K. Hemelsoet, M. Waroquier , Chemical Society Reviews , 43 (21), 7326-7357 , 2014 , IF: 33.383 , 2/157 [Q1]
Insight into the Formation and Reactivity of Framework-Bound Methoxide Species in H-ZSM-5 from Static and Dynamic Molecular Simulations , J. Van der Mynsbrugge, S.L. Moors, K. De Wispelaere, V. Van Speybroeck , ChemCatChem , 6 (7), 1906-1918 , 2014 , IF: 4.556 , 31/139 [Q1]

2013

Identification of intermediates in zeolite-catalyzed reactions using in-situ UV/Vis micro-spectroscopy and a complementary set of molecular simulations , K. Hemelsoet, Q. Qian, T. De Meyer, K. De Wispelaere, B. De Sterck, B.M. Weckhuysen, M. Waroquier, V. Van Speybroeck , Chemistry - A European Journal , 19, 49, 16595-16606 , 2013 , IF: 5.696 , 22/148 [Q1]
Molecular dynamics kinetic study on the zeolite-catalyzed benzene methylation in ZSM-5 , S.L. Moors, K. De Wispelaere, J. Van der Mynsbrugge, M. Waroquier, V. Van Speybroeck , ACS Catalysis , 2013 (3), 2556–2567 , 2013 , IF: 7.572 , 15/136 [Q1]
Unraveling the Reaction Mechanisms Governing Methanol-to-Olefins Catalysis by Theory and Experiment , K. Hemelsoet, J. Van der Mynsbrugge, K. De Wispelaere, M. Waroquier, V. Van Speybroeck , ChemPhysChem , 14 (8),1526-1545 , 2013 , IF: 3.360 , 7/33 [Q1]
Complete low-barrier side-chain route for olefin formation during methanol conversion in H-SAPO-34 , K. De Wispelaere, K. Hemelsoet, M. Waroquier, V. Van Speybroeck , Journal of Catalysis , 305, 76-80 , 2013 , IF: 6.073 , 4/133 [Q1]
Mechanistic Studies on Chabazite-Type Methanol-to-Olefin Catalysts: Insights from Time-Resolved UV/Vis Microspectroscopy Combined with Theoretical Simulations , V. Van Speybroeck, K. Hemelsoet, K. De Wispelaere, Q. Qian, J. Van der Mynsbrugge, B. De Sterck, B.M. Weckhuysen, M. Waroquier , ChemCatChem , 5 (1), 173-184 , 2013 , IF: 5.044 , 26/136 [Q1]

2011

Experimental and theoretical IR study of methanol and ethanol conversion over H-SAPO-34 , K. Hemelsoet, A. Ghysels, D. Mores, K. De Wispelaere, V. Van Speybroeck, B.M. Weckhuysen, M. Waroquier , Catalysis Today , 177 (1), 12-24 , 2011 , IF: 3.407 , 12/133 [Q1]

Other Publications

B publications

2017

A Theoretical Toolbox for a Better Catalytic Understanding , M. Waroquier, K. De Wispelaere, J. Hajek, S.M.J. Rogge, J. Van der Mynsbrugge, V. Van Speybroeck , Wiley-VCH , ISBN 978-3-527-339 , 2017
Modelling and Simulation in the Science of Micro- and Meso-Porous Materials , K. De Wispelaere, L. Vanduyfhuys, V. Van Speybroeck , Elsevier , ISBN 9780128050576 , 2017

Miscellaneous

Correction to “Shape-Selective Diffusion of Olefins in 8-Ring Solid Acid Microporous Zeolites” , A. Ghysels, S.L. Moors, K. Hemelsoet, K. De Wispelaere, M. Waroquier, G. Sastre, V. Van Speybroeck , JOURNAL OF PHYSICAL CHEMISTRY C , 2017 , pubs.acs.org

Dissertations

(D1) , Advanced Molecular Simulations of Reaction Mechanisms and Complex Reaction Environments in the Methanol to Olefins Process , K. De Wispelaere , Supervisor(s): Prof. Dr. ir. Veronique Van Speybroeck , 29/05/2015
(D2) , Ab Initio Studie naar de Deactivering van Zeoliet- en Zeotypekatalysatoren in het MTO-proces , K. De Wispelaere , Supervisor(s): Prof. Dr. ir. Veronique Van Speybroeck, Prof. Dr. Michel Waroquier , 2011

Keynote / Plenary / Invited talks

2018

Invited talk
Challenges in zeolite catalysis from an operando theoretical perspective , K. De Wispelaere , Delft University of Technology , Delft, The Netherlands , Tue, 06/11/2018
Invited talk
Challenges in the methanol-to-olefins process from an operando theoretical perspective , K. De Wispelaere , Lecture at Institute of Catalysis Research and Technology (IKFT) , Karlsruhe, Germany , Mon, 07/05/2018

2016

Invited talk
Research at the Center for Molecular Modeling , K. De Wispelaere , ExxonMobil European R&D Days 2016 , Brussels, Belgium , Mon, 14/11/2016 to Thu, 17/11/2016
Invited talk
Molecular level insights into the MTO process from advanced molecular dynamics simulations , K. De Wispelaere , Visit to State Key Laboratory of Coal Conversion , Taiyuan, China , Tue, 12/07/2016 to Fri, 15/07/2016
Plenary
Recent advances in the elucidation of the methanol conversion mechanism: molecular simulations lead the way , K. De Wispelaere , Post-symposium on Catalysis for Syngas and Methanol Conversion (PSCSMC-2016) of the 16th International Congress on Catalysis (ICC) , Beijing, China , Sat, 09/07/2016 to Mon, 11/07/2016

2014

Invited talk
Towards simulations of complex chemical conversions in zeolites , V. Van Speybroeck, K. De Wispelaere , Dutch Zeolite Association “On Hybrids and Zeolites” , Gent , Tue, 07/10/2014
Invited talk
Unraveling the reaction mechanism of methanol conversion: insights from static models and molecular dynamics simulations , K. De Wispelaere , ACMM Winter Symposium , Amsterdam, The Netherlands , Fri, 07/02/2014

2013

Invited talk
The Mechanism of Methanol Conversion: Insight from Extended Cluster Models and Molecular Dynamics , K. De Wispelaere, K. Hemelsoet, S.L. Moors, J. Van der Mynsbrugge, M. Waroquier, V. Van Speybroeck , 4th Annual Global Congress of Catalysis (GCC-2013) , Dalian, China , Sat, 29/06/2013 to Mon, 01/07/2013

Talks

2018

Modeling Zeolite Catalysis at Operating Conditions by Combining Advanced Molecular Dynamics and Microkinetic Modeling , K. De Wispelaere, T. Bligaard, V. Van Speybroeck , International Symposium on Zeolites and Microporous Crystals (ZMPC) 2018 , Yokohama, Japan , Sun, 05/08/2018 to Thu, 09/08/2018
Understanding zeolite-catalyzed reactions at operating conditions from first principle microkinetic modeling , K. De Wispelaere , 19th Netherlands' Catalysis and Chemistry Conference (NCCC XIX) , Noordwijkerhout, The Netherlands , Mon, 05/03/2018 to Wed, 07/03/2018

2017

Unraveling the behavior of UiO-66 during the dehydration process at elevated temperature , J. Hajek, K. De Wispelaere, R. Demuynck, M. Waroquier, V. Van Speybroeck , EUROMAT 2017 , Thessaloniki, Greece , Sun, 17/09/2017 to Fri, 22/09/2017
Analyzing the stability and reactivity of carbenium ion intermediates in H-ZSM-5 catalyzed octene cracking , P. Cnudde, K. De Wispelaere, M. Waroquier, J. Van der Mynsbrugge, V. Van Speybroeck , Europacat 2017 , Florence, Italy , Sun, 27/08/2017 to Thu, 31/08/2017
Modeling zeolite catalysis at operating conditions: an advanced molecular dynamics benchmark study , S. Bailleul, K. De Wispelaere, R. Demuynck, V. Van Speybroeck , Europacat 2017 , Florence, Italy , Sun, 27/08/2017 to Thu, 31/08/2017
Benzene co-reaction with methanol and dimethyl ether over zeolitic catalysts , J. S. Martínez-Espín, K. De Wispelaere, M. Westgård Erichsen, S. Svelle, T. V. Janssens, V. Van Speybroeck, P. Beato, U. Olsbye , 25th North American Meeting of the Catalysis Society (NAM25) , Denver, CO, USA , Sun, 04/06/2017 to Fri, 09/06/2017
On the Formation and Special Role of Formaldehyde in the Conversion of Methanol into Hydrocarbons , K. De Wispelaere, J. S. Martínez-Espín, S. Svelle, P. Beato, U. Olsbye, V. Van Speybroeck , 25th North American Meeting of the Catalysis Society (NAM25) , Denver, CO, USA , Sun, 04/06/2017 to Fri, 09/06/2017
Elucidating the methanol conversion mechanism: current status and challenges , K. De Wispelaere , SUNCAT theory group meeting, Stanford University , Stanford, USA , Wed, 17/05/2017
Entropy sampling for zeolite-catalyzed reactions at operating conditions , K. De Wispelaere, T. Bligaard, J. K. Nørskov, V. Van Speybroeck , 253rd American Chemical Society Meeting , San Francisco, CA, USA , Sun, 02/04/2017 to Fri, 07/04/2017
Active sites engineering in UiO-66 and their application in catalysis , J. Hajek, K. De Wispelaere, M. Waroquier, V. Van Speybroeck , NCCC XVIII , Noordwijkerhout, The Netherlands , Mon, 06/03/2017 to Wed, 08/03/2017
Exploring the nature and reactivity of alkene cracking intermediates in H-ZSM-5 with molecular simulations , P. Cnudde, K. De Wispelaere, J. Van der Mynsbrugge, M. Waroquier, V. Van Speybroeck , XVIIIth Netherlands' Catalysis and Chemistry Conference (NCCC XVIII) , Noordwijkerhout, The Netherlands , Mon, 06/03/2017 to Wed, 08/03/2017

2016

A theoretical study of reactive intermediates in H-ZSM-5 catalyzed alkene cracking , P. Cnudde, K. De Wispelaere, J. Van der Mynsbrugge, J. Hajek, M. Waroquier, V. Van Speybroeck , Chemical Research in Flanders (CRF-1) , Blankenberge, Belgium , Mon, 24/10/2016 to Wed, 26/10/2016
Generation of active sites for catalysis in UiO-66 studied by a complementary set of static and dynamic simulations , J. Hajek, K. De Wispelaere, A. De Vos, M. Waroquier, D. De Vos, V. Van Speybroeck , Annual IAP Meeting IAP-PAI P7/05 , Liège, Belgium , Mon, 12/09/2016
On the stability and nature of adsorbed pentene in Brønsted acid zeolite H-ZSM-5 , J. Hajek, J. Van der Mynsbrugge, K. De Wispelaere, P. Cnudde, M. Waroquier, V. Van Speybroeck , 252nd American Chemical Society (ACS) National Meeting , Philadelphia, PA, USA , Sun, 21/08/2016 to Thu, 25/08/2016
Exploring the nature of active sites for catalysis in UiO-66 , J. Hajek, K. De Wispelaere, M. Waroquier, V. Van Speybroeck , 252nd American Chemical Society (ACS) National Meeting , Philadelphia, PA, USA , Sun, 21/08/2016 to Thu, 25/08/2016
Unraveling the nature of reactive intermediates in H-MFI catalyzed pentene cracking using molecular dynamics simulations , P. Cnudde, K. De Wispelaere, J. Hajek, J. Van der Mynsbrugge, M. Waroquier, V. Van Speybroeck , 18th International Zeolite Conference (IZC18) , Rio de Janeiro, Brazil , Sun, 19/06/2016 to Fri, 24/06/2016
Advanced molecular simulations of elementary steps in zeolite catalysis under reaction conditions , K. De Wispelaere, S. Bailleul, V. Van Speybroeck , 251st American Chemical Society (ACS) National Meeting , San Diego, CA, USA , Sun, 13/03/2016 to Thu, 17/03/2016
Advanced molecular simulations of reaction mechanisms and complex reaction environments in the methanol to olefins process , K. De Wispelaere, V. Van Speybroeck , ACS' 251st National Meeting & Exposition , San Diego, CA, USA , Sun, 13/03/2016 to Thu, 17/03/2016
Ab initio molecular dynamics study on the role of water in the side-chain mechanism during methanol conversion in H-SAPO-34 , S. Bailleul, K. De Wispelaere, V. Van Speybroeck , XVIIth Netherlands' Catalysis and Chemistry Conference (NCCC XVII) , Noordwijkerhout, The Netherlands , Mon, 07/03/2016 to Wed, 09/03/2016
Advanced molecular simulations of elementary steps in zeolite catalysis , K. De Wispelaere, S. Bailleul, V. Van Speybroeck , XVIIth Netherlands' Catalysis and Chemistry Conference (NCCC XVII) , Noordwijkerhout, The Netherlands , Mon, 07/03/2016 to Wed, 09/03/2016
Towards molecular control of zeolite-catalyzed reactions by advanced molecular simulations mimicking operating conditions , K. De Wispelaere, S. Bailleul, V. Van Speybroeck , IAP 7 - PL3 meeting , Ghent, Belgium , Tue, 01/03/2016

2015

The effects of methanol or dimethyl ether as methylating agent during zeolite catalysed benzene methylation , J. S. Martínez-Espín, M. Westgård Erichsen, K. De Wispelaere, S. Svelle, P. Beato, V. Van Speybroeck, U. Olsbye , 12th European Congress on Catalysis (Europacat XII) , Kazan, Russia , Sun, 30/08/2015 to Fri, 04/09/2015
Toward a more accurate description of adsorption in Brønsted acid zeolites by combining static and dynamic molecular simulations , J. Van der Mynsbrugge, K. De Wispelaere, P. Cnudde, V. Van Speybroeck , 250th ACS National Meeting & Exposition - Division of Catalysis Science and Technology (CATL) , Boston, MA, USA , CATL 322 , Sun, 16/08/2015 to Thu, 20/08/2015
Combined Theoretical and Experimental Study on the Influence of Zeolitic Acid Strength on the Methanol Conversion Process , K. De Wispelaere, M. Westgård Erichsen, K. Hemelsoet, S.L. Moors, T. Deconinck, S. Svelle, M. Waroquier, U. Olsbye, V. Van Speybroeck , ZMPC2015 , Sapporo, Japan , Sun, 28/06/2015 to Thu, 02/07/2015
Exploring New Frontiers in Modeling Complex Zeolite-Catalyzed Reactions Using Advanced Molecular Dynamics Techniques , K. De Wispelaere, B. Ensing, A. Ghysels, E.J. Meijer, V. Van Speybroeck , 24th North American Catalysis Society Meeting (NAM24) , Pittsburgh, PA, USA , O-Th-408-13 , Sun, 14/06/2015 to Fri, 19/06/2015
Complex reaction environments and competing reaction mechanisms in zeolite catalysis: insights from advanced molecular dynamics , K. De Wispelaere, V. Van Speybroeck , IAP work meeting of WP2 “Supramolecular catalysis, photocatalysis and advanced separations" , Leuven, Belgium , Mon, 11/05/2015
Molecular Dynamics Study of Butene Cracking Intermediates in H-ZSM-5 , P. Cnudde, J. Van der Mynsbrugge, K. De Wispelaere, K. Hemelsoet, M. Waroquier, V. Van Speybroeck , XVIth Netherlands' Catalysis and Chemistry Conference (NCCC XVI) , Noordwijkerhout, The Netherlands , Mon, 02/03/2015 to Wed, 04/03/2015
The influence of proton mobility on the zeolite-catalyzed methanol conversion process , K. De Wispelaere, B. Ensing, S.L. Moors, K. Hemelsoet, M. Waroquier, E.J. Meijer, V. Van Speybroeck , 2nd Euro-Asia Zeolite Conference 2015 , Nice, France , Sun, 25/01/2015 to Wed, 28/01/2015

2014

Molecular dynamics study of shape-selective diffusion in 8-ring acidic zeolites , A. Ghysels, S.L. Moors, K. Hemelsoet, K. De Wispelaere, G. Sastre, V. Van Speybroeck , WATOC 2014 Satellite Meeting on Large Condensed and Biological Systems , Concepción, Chili , Mon, 13/10/2014 to Tue, 14/10/2014
Molecular dynamics study of shape-selective diffusion in 8-ring acidic zeolites , S.L. Moors, A. Ghysels, K. De Wispelaere, G. Sastre, K. Hemelsoet, M. Waroquier, V. Van Speybroeck , 6 th FEZA Conference 2014 , Leipzig, Germany , 105 , Mon, 08/09/2014 to Thu, 11/09/2014
Molecular dynamics kinetic study on the zeolite-catalyzed methanol conversion process , K. De Wispelaere, S.L. Moors, B. Ensing, K. Hemelsoet, E.J. Meijer, M. Waroquier, V. Van Speybroeck , 15th Int. Conference of Theoretical Aspects of Catalysis (ICTAC-15) , London, United Kingdom , Mon, 30/06/2014 to Fri, 04/07/2014
Insight into the formation and reactivity of framework-bound methoxide species in H-ZSM-5 from static and dynamic molecular simulations , J. Van der Mynsbrugge, S.L. Moors, K. De Wispelaere, V. Van Speybroeck , 15th International Conference on Theoretical Aspects of Catalysis (ICTAC15) , London, United Kingdom , Mon, 30/06/2014 to Fri, 04/07/2014
The influence of catalyst acid strength on reactions relevant for Methanol To Hydrocarbons (MTH) catalysis , M. Westgård Erichsen, K. De Wispelaere, J. Van der Mynsbrugge, S.L. Moors, T. Deconinck, S. Svelle, K. Hemelsoet, V. Van Speybroeck, U. Olsbye , 16th Nordic Symposium on Catalysis (NSC2014) , Oslo, Norway , Sun, 15/06/2014 to Tue, 17/06/2014
Molecular dynamics kinetic study on zeolite-catalyzed reactions , K. De Wispelaere, S.L. Moors, J. Van der Mynsbrugge, M. Waroquier, V. Van Speybroeck , XVth Netherlands' Catalysis and Chemistry Conference (NCCC XV) , Noordwijkerhout, The Netherlands , Mon, 10/03/2014 to Wed, 12/03/2014
Molecular dynamics study of diffusion in 8-ring zeolites , S.L. Moors, A. Ghysels, K. De Wispelaere, K. Hemelsoet, V. Van Speybroeck, M. Waroquier , NCCC XV , Noordwijkerhout , 1 , Mon, 10/03/2014 to Wed, 12/03/2014
A theoretical assignment scale of aromatic and aliphatic MTO intermediates , K. Hemelsoet, Q. Qian, K. De Wispelaere, T. De Meyer, A. Van Yperen-De Deyne, M. Waroquier, B.M. Weckhuysen, V. Van Speybroeck , XVth Netherlands' Catalysis and Chemistry Conference (NCCC XV) , Noordwijkerhout, The Netherlands , Mon, 10/03/2014 to Wed, 12/03/2014
Application of molecular simulations to study zeolite-catalyzed reactions , K. De Wispelaere , Computational Chemistry group meeting, HIMS, UvA , Amsterdam, The Netherlands , Fri, 21/02/2014

2013

Unraveling the methanol conversion process: insights from extended cluster models and molecular dynamics , K. De Wispelaere , Computational Chemistry group meeting, HIMS, UvA , Amsterdam, The Netherlands , Fri, 11/10/2013
Characterization of Methanol-to-Olefin Intermediates in Chabazite Zeolites using in-situ UV/Vis Microspectroscopy combined with Ab Initio Simulations , K. Hemelsoet, Q. Qian, K. De Wispelaere, T. De Meyer, A. Van Yperen-De Deyne, M. Waroquier, B.M. Weckhuysen, V. Van Speybroeck , XIth European Congress on Catalysis , Lyon - France , Sun, 01/09/2013 to Fri, 06/09/2013
UV/Vis Spectra of Carbonaceous Methanol-to-Olefins Intermediates using TD-DFT combined with Molecular Dynamics , K. Hemelsoet, K. De Wispelaere, T. De Meyer, A. Van Yperen-De Deyne, M. Waroquier, V. Van Speybroeck, Q. Qian, B.M. Weckhuysen , TD-DFT Conference , Nantes, France , Tue, 23/04/2013 to Fri, 26/04/2013
Low-barrier route for the MTO reaction in H-SAPO-34: insight from extended cluster models and molecular dynamics , K. De Wispelaere, K. Hemelsoet, S.L. Moors, M. Waroquier, V. Van Speybroeck , XIVth Netherlands' Catalysis and Chemistry Conference (NCCC XIV)) , Noordwijkerhout, The Netherlands , p. 140 , Mon, 11/03/2013 to Wed, 13/03/2013

2012

Identification of Carbonaceous Compounds in H-SAPO-34: a Combined TDDFT and In-situ Spectroscopy Study , K. Hemelsoet, Q. Qian, K. De Wispelaere, J. Van der Mynsbrugge, M. Waroquier, B.M. Weckhuysen, V. Van Speybroeck , ZMPC2012 , Hiroshima, Japan , p. 74 , Sat, 28/07/2012 to Wed, 01/08/2012
A combined theoretical and in-situ spectroscopy study to obtain mechanistic insight into active MTO routes in chabazite derived topologies , V. Van Speybroeck, K. Hemelsoet, K. De Wispelaere, J. Van der Mynsbrugge, M. Waroquier, Q. Qian, B.M. Weckhuysen , 15th International Congress on Catalysis (ICC2012) , München, Germany , p. ** , Sun, 01/07/2012 to Fri, 06/07/2012
Identification of Carbonaceous Compounds in H-SAPO-34: a Combined TDDFT and In-situ Spectroscopy Study , K. Hemelsoet, Q. Qian, K. De Wispelaere, M. Waroquier, B.M. Weckhuysen, V. Van Speybroeck , ICTAC-14 , Vlissingen, The Netherlands , p. 44-45 , Tue, 26/06/2012 to Sat, 30/06/2012

2011

Investigation of Confinement Effects on Zeolite-Catalyzed Methylation Reactions , J. Van der Mynsbrugge, K. De Wispelaere, J. De Ridder, K. Hemelsoet, M. Waroquier, V. Van Speybroeck , Ninth Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC) , Santiago de Compostela, Spain , Abstract OC 059 , Sun, 17/07/2011 to Fri, 22/07/2011

Posters

2018

Unraveling the preferred reaction pathways in H-ZSM-5 catalyzed alkene cracking , P. Cnudde, K. De Wispelaere, M. Waroquier, V. Van Speybroeck , XIXth Netherlands' Catalysis and Chemistry Conference (NCCC XIX) , Noordwijkerhout, The Netherlands , Mon, 05/03/2018 to Wed, 07/03/2018

2017

Remarkable flexible behavior of UiO-66 linkers during the dehydration process and the influence of the created active sites on the reaction mechanisms , J. Hajek, K. De Wispelaere, R. Demuynck, B. Bueken, M. Waroquier, D. De Vos, V. Van Speybroeck , Euromof 2017 , Delft, The Netherlands , Sun, 29/10/2017 to Wed, 01/11/2017
Effect of anharmonicity on adsorption and reaction thermodynamics on solid surfaces , K. De Wispelaere, K. T. Lundgaard, J. K. Nørskov, T. Bligaard , SUNCAT Summer Institute 2017: Fundamentals and Applications of Heterogeneous Catalysis , Stanford University, CA, USA , Mon, 14/08/2017 to Fri, 18/08/2017
Towards an anharmonic description of entropy , K. De Wispelaere, K. T. Lundgaard, J. K. Nørskov, T. Bligaard , SUNCAT Scientific Advisory Board Meeting , Stanford, USA , Thu, 18/05/2017 to Fri, 19/05/2017
Modeling zeolite catalysis at operating conditions: an advanced molecular dynamics benchmark study , S. Bailleul, K. De Wispelaere, J. Hajek, R. Demuynck, V. Van Speybroeck , XVIIIth Netherlands' Catalysis and Chemistry Conference (NCCC XVIII) , Noordwijkerhout, The Netherlands , Mon, 06/03/2017 to Wed, 08/03/2017
On the nature and stability of butene cracking intermediates in H-ZSM-5 , P. Cnudde, K. De Wispelaere, M. Waroquier, J. Van der Mynsbrugge, V. Van Speybroeck , FEARS2017 , Ghent, Belgium , Wed, 15/02/2017
Ab initio study on the impact of a mixed water-methanol feed on olefin formation during the MTO process , S. Bailleul, K. De Wispelaere, V. Van Speybroeck , MARVEL School on Variationally Enhanced Sampling 2017. , Lugano, Switzerland , Tue, 14/02/2017 to Fri, 17/02/2017

2016

Generation of active sites in UiO-66 with their application in catalysis , J. Hajek, K. De Wispelaere, M. Waroquier, V. Van Speybroeck , Chemical Research in Flanders Symposium (CRF-1) , Blankenberge, Belgium , Mon, 24/10/2016 to Wed, 26/10/2016
Ab initio study on the impact of a mixed water methanol feed on olefin formation during the MTO process , S. Bailleul, Y. Pauwels, K. De Wispelaere, V. Van Speybroeck , Chemical Research in Flanders Symposium (CRF-1) , Blankenberge, Belgium , Mon, 24/10/2016 to Wed, 26/10/2016
Molecular simulations elucidate the nature and stability of alkene cracking intermediates on H-ZSM-5 , P. Cnudde, K. De Wispelaere, J. Van der Mynsbrugge, M. Waroquier, V. Van Speybroeck , IAP Annual Meeting , Luik, Belgium , Mon, 12/09/2016
Ab initio study on the impact of a mixed water-methanol feed on olefin formation during the MTO process , S. Bailleul, K. De Wispelaere, V. Van Speybroeck , IAP Day 2016 - final meeting , Liège, Belgium , Mon, 12/09/2016
Advanced Molecular Simulations of Reaction Mechanisms and Complex Reaction Environments in the Methanol to Olefins Process , K. De Wispelaere , 252nd American Chemical Society (ACS) National Meeting , Philadelphia, PA, USA , Sun, 21/08/2016 to Thu, 25/08/2016
Impact of a mixed water methanol feed on olefin formation during the MTO process , Y. Pauwels, K. De Wispelaere, S. Bailleul, V. Van Speybroeck , XVIIth Netherlands' Catalysis and Chemistry Conference (NCCC XVII) , Noordwijkerhout, The Netherland , Mon, 07/03/2016 to Wed, 09/03/2016
Ab initio molecular dynamics study on the influence of water on methanol conversion in H-SAPO-34 , S. Bailleul, K. De Wispelaere, J. Van der Mynsbrugge, K. Hemelsoet, V. Van Speybroeck , MolSim 2016: Understanding Molecular Simulation , Amsterdam, The Netherlands , Mon, 04/01/2016 to Fri, 15/01/2016

2015

Ab initio molecular dynamics study on the influence of water on methanol conversion in H-SAPO-34 , S. Bailleul, K. De Wispelaere, J. Van der Mynsbrugge, K. Hemelsoet, V. Van Speybroeck , IAP Annual Meeting , Hasselt, Belgium , Fri, 11/09/2015
Ab initio study on the nature of intermediates in zeolite catalyzed butene cracking , P. Cnudde, K. De Wispelaere, J. Van der Mynsbrugge, V. Van Speybroeck , IAP Annual Meeting , Hasselt, Belgium , Fri, 11/09/2015
Combined Theoretical and Experimental Study on the Influence of Zeolitic Acid Strength on the Methanol Conversion Process , K. De Wispelaere, M. Westgård Erichsen, K. Hemelsoet, S.L. Moors, T. Deconinck, S. Svelle, M. Waroquier, U. Olsbye, V. Van Speybroeck , IAP Annual Meeting , Hasselt, Belgium , Fri, 11/09/2015
Toward a more accurate computational description of adsorption in Brønsted acid zeolites , J. Van der Mynsbrugge, K. De Wispelaere, P. Cnudde, V. Van Speybroeck , Gordon Research Conference Nanoporous Materials & Their Applications , Holderness, NH, USA , Sun, 09/08/2015 to Fri, 14/08/2015
Static and dynamic study of alkene cracking intermediates in H-ZSM-5 , P. Cnudde, J. Van der Mynsbrugge, K. De Wispelaere, K. Hemelsoet, M. Waroquier, V. Van Speybroeck , 9th International Conference on Chemical Kinetics (ICCK 2015) , Ghent, Belgium , Sun, 28/06/2015 to Thu, 02/07/2015
Dynamic ab initio study on the influence of acid strength on MTO conversion in H-SAPO-5 and H-SSZ-24 , M. Matton, K. De Wispelaere, J. Van der Mynsbrugge, K. Hemelsoet, V. Van Speybroeck , XVIth Netherlands' Catalysis and Chemistry Conference (NCCC XVI) , Noordwijkerhout, The Netherlands , Mon, 02/03/2015 to Wed, 04/03/2015
Ab initio study on the influence of water on methanol conversion in H-SAPO-34 , S. Bailleul, K. De Wispelaere, J. Van der Mynsbrugge, K. Hemelsoet, V. Van Speybroeck , XVIth Netherlands' Catalysis and Chemistry Conference (NCCC XVI) , Noordwijkerhout, The Netherlands , Mon, 02/03/2015 to Wed, 04/03/2015
Selective diffusion of small hydrocarbons in acidic zeolites with 8-rings , A. Ghysels, S.L. Moors, K. Hemelsoet, K. De Wispelaere, G. Sastre, V. Van Speybroeck , 2nd Euro-Asia Zeolite Conference , Nice, France , Sun, 25/01/2015 to Wed, 28/01/2015

2014

Molecular simulations elucidate the formation and reactivity of framework-bound methoxide species in H-ZSM-5 , J. Van der Mynsbrugge, S.L. Moors, K. De Wispelaere, V. Van Speybroeck , Meeting of the Dutch Zeolite Association: On Hybrids and Zeolites (DZA2014) , Ghent, Belgium , Tue, 07/10/2014
Combined theoretical and experimental study on the influence of catalyst acid strength on the zeolite-catalyzed methanol conversion process , K. De Wispelaere, M. Westgård Erichsen, K. Hemelsoet, S.L. Moors, T. Deconinck, S. Svelle, M. Waroquier, U. Olsbye, V. Van Speybroeck , DZA14 meeting (Dutch Zeolite Association) , Gent, Belgium , Tue, 07/10/2014
First-principle kinetic study of butene cracking on H-ZSM-5 , P. Cnudde, J. Van der Mynsbrugge, K. De Wispelaere, K. Hemelsoet, M. Waroquier, V. Van Speybroeck , DZA14 meeting (Dutch Zeolite Association) , Ghent, Belgium , Tue, 07/10/2014
Selective diffusion of small hydrocarbons through acidic zeolites with 8- membered rings , A. Ghysels, S.L. Moors, K. Hemelsoet, K. De Wispelaere, G. Sastre, V. Van Speybroeck , WATOC 2014 , Santiago de Chile, Chile , Sun, 05/10/2014 to Fri, 10/10/2014
First-principle kinetic study of butene cracking on H-ZSM-5 , P. Cnudde, J. Van der Mynsbrugge, K. De Wispelaere, K. Hemelsoet, M. Waroquier, V. Van Speybroeck , 6th FEZA Conference 2014 , Leipzig, Germany , Mon, 08/09/2014 to Thu, 11/09/2014
Characterisation of aromatic and aliphatic MTO intermediates using theoretical excitation and emission spectra , K. Hemelsoet, Q. Qian, K. De Wispelaere, T. De Meyer, J. Ruiz-Martinez, M. Waroquier, B.M. Weckhuysen, V. Van Speybroeck , 6 th FEZA Conference 2014 , Leipzig, Germany , Mon, 08/09/2014 to Thu, 11/09/2014
Selective Catalytic Reduction of NOx by ammonia: Adsorption of NO on Cu-SSZ-13 using Ab initio simulations , T. Van Den Heede, K. De Wispelaere, J. Van der Mynsbrugge, I. Lezcano-Gonzalez, A. Baele, B.M. Weckhuysen, V. Van Speybroeck, K. Hemelsoet , XVth Netherlands' Catalysis and Chemistry Conference (NCCC XV) , Noordwijkerhout, The Netherlands , Mon, 10/03/2014 to Wed, 12/03/2014
First-principle kinetic study of butene cracking on H-ZSM-5 , P. Cnudde, J. Van der Mynsbrugge, K. De Wispelaere, K. Hemelsoet, V. Van Speybroeck , XVth Netherlands' Catalysis and Chemistry Conference (NCCC XV) , Noordwijkerhout, The Netherlands , Mon, 10/03/2014 to Wed, 12/03/2014
Dynamic ab initio study towards new hydrocarbon pool cycles for the MTO-conversion in H-SAPO-5 , T. Deconinck, K. De Wispelaere, J. Van der Mynsbrugge, S.L. Moors, M. Westgård Erichsen, S. Svelle, U. Olsbye, K. Hemelsoet, V. Van Speybroeck , XVth Netherlands' Catalysis and Chemistry Conference (NCCC XV) , Noordwijkerhout, The Netherlands , Mon, 10/03/2014 to Wed, 12/03/2014
Unraveling the reaction mechanism of methanol conversion: insights from molecular dynamics simulations , K. De Wispelaere, B. Ensing, S.L. Moors, K. Hemelsoet, V. Van Speybroeck, E.J. Meijer , Study Group Meeting: Chemistry in Relation to Physics and Materials Sciences , Veldhoven, The Netherlands , Mon, 10/02/2014 to Tue, 11/02/2014

2013

Identification of intermediates in zeolite-catalyzed reactions using in-situ UV/Vis micro-spectroscopy and a complementary set of molecular simulations , K. Hemelsoet, Q. Qian, T. De Meyer, K. De Wispelaere, B.M. Weckhuysen, M. Waroquier, V. Van Speybroeck , Annual IAP Meeting , Ghent, Belgium , Wed, 18/09/2013
Ab initio metadynamics study on the zeolite-catalyzed benzene methylation in ZSM-5 , S.L. Moors, K. De Wispelaere, J. Van der Mynsbrugge, M. Waroquier, V. Van Speybroeck , Annual IAP Meeting , Ghent, Belgium , Wed, 18/09/2013
Ab initio metadynamics study on the zeolite-catalyzed benzene methylation in ZSM-5 , S.L. Moors, K. De Wispelaere, J. Van der Mynsbrugge, M. Waroquier, V. Van Speybroeck , Molecular Kinetics 2013 , Berlin, Germany , Mon, 02/09/2013 to Thu, 05/09/2013
Unraveling the Reaction Mechanism of Methanol Conversion: the Synergy between Extended Cluster Models and Molecular Dynamics , K. De Wispelaere, K. Hemelsoet, S.L. Moors, J. Van der Mynsbrugge, M. Waroquier, V. Van Speybroeck , 23rd North American Catalysis Society Meeting (NAM23) , Louisville, Kentucky, USA , Sun, 02/06/2013 to Fri, 07/06/2013
Zeolite-Catalyzed Reactions: Insight by Means of Molecular Dynamics Simulations , S.L. Moors, K. De Wispelaere, M. Waroquier, V. Van Speybroeck , CECAM Workshop - Simulating Activated Processes In Physics And Chemistry: Theoretical Foundations , Villars, Switzerland , Sun, 03/02/2013 to Fri, 08/02/2013

2012

Computation of chemical kinetics: Olefin producing reaction routes during Methanol conversion as a case study , K. De Wispelaere, K. Hemelsoet, M. Waroquier, V. Van Speybroeck , Theory and Applications of Computational Chemistry (TACC-2012) , Pavia, Italy , Sun, 02/09/2012 to Fri, 07/09/2012
Ab initio study on the active olefin producing reaction cycles during methanol conversion in H-SAPO-34 , K. De Wispelaere, K. Hemelsoet, M. Waroquier, V. Van Speybroeck , 14th Int. Conference of Theoretical Aspects of Catalysis (ICTAC-14) , Vlissingen, The Netherlands , Tue, 26/06/2012 to Sat, 30/06/2012
Active olefin producing reaction cycles during methanol conversion in H-SAPO-34: an ab initio study , K. De Wispelaere, K. Hemelsoet, M. Waroquier, V. Van Speybroeck , XIIIth Netherlands' Catalysis and Chemistry Conference (NCCC XIII) , Noordwijkerhout, The Netherlands , Mon, 05/03/2012 to Wed, 07/03/2012
Active olefin producing reaction cycles during methanol conversion in H-SAPO-34: an ab initio study , K. De Wispelaere, K. Hemelsoet, M. Waroquier, V. Van Speybroeck , MOLSIM 2012 - Understanding Molecular Simulations , Amsterdam, the Netherlands , Mon, 09/01/2012 to Fri, 20/01/2012

2011

Ab initio study on the deactivation of zeolite and zeotype catalysts during the MTO process , K. De Wispelaere, J. Van der Mynsbrugge, B. De Sterck, K. Hemelsoet, M. Waroquier, V. Van Speybroeck , 5th Int. FEZA Conference , Valencia, Spain , Sun, 03/07/2011 to Thu, 07/07/2011
A theoretical and experimental spectroscopy study on methanol conversion over H-SAPO-34 , K. Hemelsoet, A. Ghysels, D. Mores, K. De Wispelaere, V. Van Speybroeck, B.M. Weckhuysen, M. Waroquier , 5th Int. FEZA Conference , Valencia, Spain , Sun, 03/07/2011 to Thu, 07/07/2011
Ab initio study on the deactivation of an H-SSZ-13 and H-SAPO-34 catalyst during the MTO process , K. De Wispelaere, J. Van der Mynsbrugge, B. De Sterck, K. Hemelsoet, M. Waroquier, V. Van Speybroeck , XIIth Netherlands' Catalysis and Chemistry Conference (NCCC XII) , Noordwijkerhout, The Netherlands , Mon, 28/02/2011 to Wed, 02/03/2011

Funding