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, June 18 – 23, 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, August 22 – 26, 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, April 05 – 30, 2021

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, November 16 – 20, 2020

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, November 16 – 20, 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, August 17 – 20, 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) (meeting canceled due to COVID-19, abstract published), San Diego, CA, USA, June 14 – 19, 2020

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, September 18 – 20, 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, August 27 – 31, 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, June 04 – 09, 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, March 06 – 08, 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, October 24 – 26, 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, August 21 – 25, 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, June 19 – 24, 2016

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, August 16 – 20, 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, August 16 – 20, 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, March 02 – 04, 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, Jun 30 – Jul 04, 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, June 15 – 17, 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, March 10 – 12, 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, August 10 – 11, 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, Jun 29 – Jul 01, 2013

Finding an optimal zeolite catalyst: it's what's inside that matters

J. Van der Mynsbrugge

13th FEA PhD Symposium, Ghent, Belgium, Dec. 5, 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, Jul 28 – Aug 01, 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, July 01 – 06, 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, March 05 – 07, 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, July 17 – 22, 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, March 27 – 31, 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, October 04 – 05, 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, June 23 – 28, 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, Feb. 15, 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, Sept. 12, 2016

Toward a more accurate computational description of adsorption in Brønsted acid zeolite

J. Van der Mynsbrugge, K. De Wispelaere, P. Cnudde, V. Van Speybroeck

Gordon Research Conference Nanoporous Materials & Their Applications, Holderness, NH, USA, August 09 – 14, 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, Jun 28 – Jul 02, 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, March 02 – 04, 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, March 02 – 04, 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, March 02 – 04, 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, Oct. 7, 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, Oct. 7, 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, September 08 – 11, 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, March 10 – 12, 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, March 10 – 12, 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, March 10 – 12, 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, September 02 – 05, 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, August 11 – 16, 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, July 07 – 12, 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

3rd North American Catalysis Society Meeting (NAM23), Louisville, KY, USA, June 02 – 07, 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, February 03 – 08, 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, June 26 – 30, 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, July 03 – 07, 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, Feb 28 – Mar 02, 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, Feb 28 – Mar 02, 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, Feb 28 – Mar 02, 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, July 04 – 09, 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, March 01 – 03, 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, Jan. 26, 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, March 02 – 04, 2009