Jeroen Van der Mynsbrugge
Jeroen Van der Mynsbrugge
Conference Contributions
ORAL PRESENTATIONS
Effects of pretreatment on the modes of NO adsorption in Pd/H-CHA
P. Kim, J. Van der Mynsbrugge, H. Aljama, M. Head-Gordon, A.T. Bell
28th North American Catalysis Society Meeting (NAM28), Providence, RI, USA, 18 – 23 June 2023
NO- and CO-mediated redox chemistry of palladium exchanged zeolite passive NOx adsorbers
A. Getsoian, J. Theis, T. Lardinois, R. Gounder, P. Kim, J. Van der Mynsbrugge, A.T. Bell, R.B. Pace, Y. Ji, M. Crocker
ACS Fall 2021 National Meeting & Expo, Atlanta, GA, USA, 22 – 26 August 2021
Quantum Chemical Study of NO Adsorption on Pd/H-CHA
J. Van der Mynsbrugge, P. Kim, M. Head-Gordon, A.T. Bell
ACS Spring 2021 Virtual Meeting & Expo, 5 – 30 April 2021
Computational Study of Active Site Structure and NOx Storage in Pd-Exchanged Zeolites
J. Van der Mynsbrugge, P. Kim, M. Head-Gordon, A.T. Bell
2020 Virtual AIChE Annual Meeting, 16 – 20 November 2020
Investigation of Passive NOx Storage on Pd/CHA: Effect of Water and Other Co-Adsorbates
P. Kim, J. Van der Mynsbrugge, A.T. Bell
2020 Virtual AIChE Annual Meeting, 16 – 20 November 2020
Theoretical study of Pd-exchanged zeolites for passive NOx adsorption
J. Van der Mynsbrugge, P. Kim, M. Head-Gordon, A.T. Bell
ACS Fall 2020 Virtual Meeting & Expo, 17 – 20 August 2020
Pd Speciation and NOx Storage in Pd/H-CHA
J. Van der Mynsbrugge, P. Kim, M. Head-Gordon, A.T. Bell
17th International Congress on Catalysis (ICC), San Diego, CA, USA, 14 – 19 June 2020 (meeting canceled due to COVID-19; abstract published)
Pd/zeolite passive HC/NOx adsorbers
T. Lardinois, J. Bates, R. Gounder, R. B. Pace, Y. Ji, M. Crocker, J. Van der Mynsbrugge, A.T. Bell
CLEERS Workshop 2018, Ann Arbor, MI, USA, 18 – 20 September 2018
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, 27 – 31 August 2017
Simulation of the effects of entropy on the cracking and dehydrogenation of alkane over zeolites
J. Van der Mynsbrugge, A. Janda, L.-C. Lin, A.T. Bell
25th North American Catalysis Society Meeting (NAM25), Denver, CO, USA, 4 – 9 June 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, 6 – 8 March 2017
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, 24 – 26 October 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 ACS National Meeting & Exposition, Division of Catalysis Science and Technology (CATL), Philadelphia, PA, USA, 21 – 25 August 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, 19 – 24 June 2016
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, 16 – 20 August 2015
Solvation and primary structure effects on the deamidation of asparaginyl residues in peptides
J. Van der Mynsbrugge, S. L. C. Moors, V. Van Speybroeck, S. Catak
250th ACS National Meeting & Exposition, Division of Computers in Chemistry (COMP), Boston, MA, USA, 16 – 20 August 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, 2 – 4 March 2015
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. C. Moors, K. De Wispelaere, V. Van Speybroeck
15th International Conference on Theoretical Aspects of Catalysis (ICTAC15), London, United Kingdom, 30 June – 4 July 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. C. Moors, T. Deconinck, S. Svelle, K. Hemelsoet, V. Van Speybroeck, U. Olsbye
16th Nordic Symposium on Catalysis (NSC2014), Oslo, Norway, 15 – 17 June 2014
Molecular dynamics kinetic study on zeolite-catalyzed reactions
K. De Wispelaere, S. L. C. Moors, J. Van der Mynsbrugge, M. Waroquier, V. Van Speybroeck
XVth Netherlands’ Catalysis and Chemistry Conference (NCCC XV), Noordwijkerhout, The Netherlands, 10 – 12 March 2014
Elucidating the mechanism and kinetics of pentene cracking on H-ZSM-5 by combining theory with experiment
J. Van der Mynsbrugge, S. Schallmoser, M. Sanchez-Sanchez, M. Waroquier, J.A. Lercher, V. Van Speybroeck
Gordon Research Seminar Nanoporous Materials & Their Applications, Holderness, NH, USA, 10 – 11 August 2013
The Mechanism of Methanol Conversion: Insight from Extended Cluster Models and Molecular Dynamics
K. De Wispelaere, K. Hemelsoet, S. L. C. Moors, J. Van der Mynsbrugge, M. Waroquier, V. Van Speybroeck
4th Annual Global Congress of Catalysis (GCC-2013), Dalian, China, 29 June – 1 July 2013
Finding an optimal zeolite catalyst: it’s what’s inside that matters
J. Van der Mynsbrugge
13th FEA PhD Symposium, Ghent, Belgium, 5 December 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, 28 July – 1 August 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, 1 – 6 July 2012
Kinetic study on key reaction steps in methanol-to-olefin conversion: influence of catalyst topology
J. Van der Mynsbrugge, J. De Ridder, K. Hemelsoet, M. Waroquier, V. Van Speybroeck
XIIIth Netherlands’ Catalysis and Chemistry Conference (NCCC XIII), Noordwijkerhout, the Netherlands, 5 – 7 March 2012
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
9th Triennial Congress of the World Association Of Theoretical And Computational Chemists (WATOC), Santiago de Compostella, Spain, 17 – 22 July 2011
Kinetic study of methylation reactions in zeolites
J. Van der Mynsbrugge, M. Waroquier, V. Van Speybroeck
241st ACS National Meeting & Exposition, Division of Computers in Chemistry (COMP), Anaheim, CA, USA, 27 – 31 March 2011
First principle kinetic studies of zeolite-catalyzed methylation reactions: towards kinetic accuracy for rate constants
V. Van Speybroeck, J. Van der Mynsbrugge, M. Vandichel, K. Hemelsoet, D. Lesthaeghe, M. Waroquier
1st International Workshop of the European Nanoporous Materials Institute of Excellence (ENMIX), Antwerp, Belgium, 4 – 5 October 2010
POSTER PRESENTATIONS
Computational investigation of the structure of Pd exchanged into zeolites for NOx adsorption
J. Van der Mynsbrugge, M. Head-Gordon, A. T. Bell
26th North American Catalysis Society Meeting (NAM26), Chicago, IL, USA, 23 – 28 June 2019
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
FEARS 2017, Ghent, Belgium, 15 February 2017
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, Liège, Belgium, 12 September 2016
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, 9 – 14 August 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, 28 June – 2 July 2015
Selective catalytic reduction of NOx: nature and location of Cu in Cu-SSZ-13 using molecular dynamics
B. Vernimmen, J. Van der Mynsbrugge, A. Van Yperen-De Deyne, K. Hemelsoet
XVIth Netherlands’ Catalysis and Chemistry Conference (NCCC XVI), Noordwijkerhout, The Netherlands, 2 – 4 March 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, 2 – 4 March 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, 2 – 4 March 2015
Molecular simulations elucidate the formation and reactivity of framework-bound methoxide species in H-ZSM-5
J. Van der Mynsbrugge, S. L. C. Moors, K. De Wispelaere, V. Van Speybroeck
Meeting of the Dutch Zeolite Association: On Hybrids and Zeolites (DZA2014), Ghent, Belgium, 7 October 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, M. Waroquier
Meeting of the Dutch Zeolite Association: On Hybrids and Zeolites (DZA2014), Ghent, Belgium, 7 October 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, M. Waroquier
6th International FEZA Conference, Leipzig, Germany, 08 – 11 September 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. Beale, B.M. Weckhuysen, V. Van Speybroeck, K. Hemelsoet
XVth Netherlands’ Catalysis and Chemistry Conference (NCCC XV), Noordwijkerhout, The Netherlands, 10 – 12 March 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, 10 – 12 March 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. C. Moors, M. Westgård Erichsen, S. Svelle, U. Olsbye, K. Hemelsoet, V. Van Speybroeck
XVth Netherlands’ Catalysis and Chemistry Conference (NCCC XV), Noordwijkerhout, The Netherlands, 10 – 12 March 2014
Ab initio metadynamics study on the zeolite-catalyzed benzene methylation in ZSM-5
S. L. C. Moors, K. De Wispelaere, J. Van der Mynsbrugge, M. Waroquier, V. Van Speybroeck
Molecular Kinetics 2013, Berlin, Germany, 2 – 5 September 2013
Elucidating the mechanism and kinetics of pentene cracking on H-ZSM-5 by combining theory with experiment
J. Van der Mynsbrugge, S. Schallmoser, M. Sanchez-Sanchez, M. Waroquier, J.A. Lercher, V. Van Speybroeck
Gordon Research Conference Nanoporous Materials & Their Applications, Holderness, NH, USA, 11 – 16 August 2013
Elucidating the kinetics of pentene cracking on H-ZSM-5 by combining theory with experiment
J. Van der Mynsbrugge, S. Schallmoser, M. Waroquier, J.A. Lercher, V. Van Speybroeck
17th International Zeolite Conference (IZC17), Moscow, Russia, 7 – 12 July 2013
Unraveling the reaction mechanism of methanol conversion: the synergy between extended cluster models and molecular dynamics
K. De Wispelaere, K. Hemelsoet, S. L. C. Moors, J. Van der Mynsbrugge, M. Waroquier, V. Van Speybroeck,
23rd North American Catalysis Society Meeting (NAM23), Louisville, KY, USA, 2 – 7 June 2013
Elucidating the kinetics of pentene cracking on H-ZSM-5 by combining theory with experiment
J. Van der Mynsbrugge, M. Waroquier, V. Van Speybroeck
CUSO School – Simulating Activated Processes In Physics And Chemistry: Theoretical Foundations, Villars, Switzerland, 3 – 8 February 2013
Kinetic study on the effects of zeolite topology on methylation reactions in the methanol-to-olefins process
J. Van der Mynsbrugge, J. De Ridder, K. Hemelsoet, M. Waroquier, V. Van Speybroeck
14th International Conference on Theoretical Aspects of Catalysis (ICTAC 14), Vlissingen, the Netherlands, 26 – 30 June 2012
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 International FEZA Conference, Valencia, Spain, 3 – 7 July 2011
First principle study on the kinetics of zeolite-catalyzed methylation reactions
J. Van der Mynsbrugge, M. Waroquier, V. Van Speybroeck
XIIth Netherlands’ Catalysis and Chemistry Conference (NCCC XII), Noordwijkerhout, the Netherlands, 28 February – 2 March 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’ Chemistry and Catalysis Conference (NCCC XII), Noordwijkerhout, the Netherlands, 28 February – 2 March 2011
Effects of zeolite topology on methylation reactions in the MTO process from a theoretical perspective
J. De Ridder, J. Van der Mynsbrugge, B. De Sterck, K. Hemelsoet, M. Waroquier, V. Van Speybroeck
XIIth Netherlands’ Chemistry and Catalysis Conference (NCCC XII), Noordwijkerhout, the Netherlands, 28 February – 2 March 2011
Assessment of a computationally efficient protocol for the study of adsorption complexes in zeolites
J. Van der Mynsbrugge, K. Hemelsoet, M. Vandichel, M. Waroquier, V. Van Speybroeck
16th International Zeolite Conference (IZC16 & IMMS7), Sorrento, Italy, 4 – 9 July 2010
Theoretical study of adsorption complexes in H-ZSM-5
J. Van der Mynsbrugge, K. Hemelsoet, M. Vandichel, M. Waroquier, V. Van Speybroeck
XIth Netherlands’ Catalysis and Chemistry Conference (NCCC XI), Noordwijkerhout, the Netherlands, 1 – 3 March 2010
Theoretical validation of a fully functional route to both ethene and propene formation for MTO conversion in H-ZSM-5
J. Van der Mynsbrugge, D. Lesthaeghe, M. Vandichel, M. Waroquier, V. Van Speybroeck
Quantum Chemistry in Belgium 9th edition, Louvain-la-Neuve, Belgium, 26 January 2010
Theoretical verification of the alkene hydrocarbon pool cycle for MTO conversion in ZSM-5
J. Van der Mynsbrugge, D. Lesthaeghe, M. Vandichel, V. Van Speybroeck, M. Waroquier
Xth Netherlands’ Catalysis and Chemistry Conference, Noordwijkerhout, the Netherlands, 2 – 4 March 2009