David Lesthaeghe

Publications

A1 publications

Published

2011

[A1 Publication] 29Si NMR and UV-Raman Investigation of Initial Oligomerization Reaction Pathways in Acid-Catalyzed Silica Sol-Gel Chemistry

Authors

Depla A.; Lesthaeghe D.; van Erp T. S.; Aerts A.; Houthoofd K.; Fan F.; Li C.; Van Speybroeck V.; Waroquier M.; Kirschhock C.; Martens J. A.

Journal of Physical Chemistry C 2011. 115(9): 3562 - 3571. IF: 3.2 95/185 [Q2]

http://dx.doi.org/10.1021/jp109901v

[A1 Publication] First principle kinetic studies of zeolite-catalyzed methylation reactions

Authors

Van Speybroeck V.; Van der Mynsbrugge J.; Vandichel M.; Hemelsoet K.; Lesthaeghe D.; Ghysels A.; Marin G. B.; Waroquier M.

Journal of the American Chemical Society 2011. 133(4): 888 - 899. IF: 15.7 17/239 [Q1]

http://dx.doi.org/10.1021/ja1073992

[A1 Publication] Full Theoretical Cycle for both Ethene and Propene Formation during Methanol-to-Olefin Conversion in H-ZSM-5

Authors

Lesthaeghe D.; Van der Mynsbrugge J.; Vandichel M.; Waroquier M.; Van Speybroeck V.

ChemCatChem 2011. 3(1): 208 - 212.

http://dx.doi.org/10.1002/cctc.201000286

2010

[A1 Publication] Assembly of cyclic hydrocarbons from ethene and propene in acid zeolite catalysis to produce active catalytic sites for MTO conversion

Authors

Vandichel M.; Lesthaeghe D.; Van der Mynsbrugge J.; Waroquier M.; Van Speybroeck V.

Journal of Catalysis 2010. 271(1): 67 - 78. IF: 6.5 50/185 [Q2]

http://dx.doi.org/10.1016/j.jcat.2010.02.001

2009

[A1 Publication] The effect of confined space on the growth of naphthalenic species in a chabazite-type catalyst: a molecular modeling study

Authors

Hemelsoet K.; Nollet A.; Vandichel M.; Lesthaeghe D.; Van Speybroeck V.; Waroquier M.

ChemCatChem 2009. 1(3): 373 - 378. IF: - 121/121 [Q4]

http://dx.doi.org/10.1002/cctc.200900208

[A1 Publication] Theoretical Insights on Methylbenzene Side-Chain Growth in ZSM-5 Zeolites for Methanol-to-Olefin Conversion

Authors

Lesthaeghe D.; Horré A.; Waroquier M.; Marin G. B.; Van Speybroeck V.

Chemistry-A European Journal 2009. 15(41): 10803 - 10808. IF: 5.382 17/140 [Q1]

http://dx.doi.org/10.1002/chem.200901723

[A1 Publication] Multi-level Modeling of Silica–Template Interactions During Initial Stages of Zeolite Synthesis

Authors

Verstraelen T.; Szyja B. M.; Lesthaeghe D.; Declerck R.; Van Speybroeck V.; Waroquier M.; Jansen A. P. J.; Aerts A.; Follens L. R. A.; Martens J. A.; Kirschhock C.; van Santen R. A.

Topics in Catalysis 2009. 52(9): 1261 - 1271.

http://dx.doi.org/10.1007/s11244-009-9275-4

[A1 Publication] Theoretical evaluation of zeolite confinement effects on the reactivity of bulky intermediates

Authors

Lesthaeghe D.; Van Speybroeck V.; Waroquier M.

Physical Chemistry Chemical Physics 2009. 11(26): 5222 - 5226. IF: 4.116 3/33 [Q1]

http://dx.doi.org/10.1039/B902364J

2008

[A1 Publication] MFI Fingerprint: How Pentasil-Induced IR Bands Shift during Zeolite Nanogrowth

Authors

Lesthaeghe D.; Vansteenkiste P.; Verstraelen T.; Ghysels A.; Kirschhock C.; Martens J. A.; Van Speybroeck V.; Waroquier M.

Journal of Physical Chemistry C 2008. 112(25): 9186 - 9191. IF: 3.7 157/344 [Q2]

http://dx.doi.org/10.1021/jp711550s

[A1 Publication] A Complete Catalytic Cycle for Supramolecular Methanol-to-Olefins Conversion by Linking Theory with Experiment

Authors

McCann D. M.; Lesthaeghe D.; Kletnieks P. W.; Guenther D. R.; Hayman M. J.; Van Speybroeck V.; Waroquier M.; Haw J. F.

Angewandte Chemie - International Edition 2008. 47(28): 5179 - 5182. IF: 16.6 13/178 [Q1]

http://dx.doi.org/10.1002/anie.200705453

2007

[A1 Publication] The Rise and Fall of Direct Mechanisms in Methanol-to-Olefin Catalysis: An Overview of Theoretical Contributions

Authors

Lesthaeghe D.; Van Speybroeck V.; Marin G. B.; Waroquier M.

Industrial & Engineering Chemistry Research 2007. 46(26): 8832 - 8838.

http://dx.doi.org/10.1021/ie0613974

[A1 Publication] Global DFT-Based Reactivity Indicators: An Assessment of Theoretical Procedures in Zeolite Catalysis

Authors

Hemelsoet K.; Lesthaeghe D.; Van Speybroeck V.; Waroquier M.

Journal of Physical Chemistry C 2007. 111(7): 3028 - 3037.

http://dx.doi.org/10.1021/jp0656227

[A1 Publication] Zeolite Shape-Selectivity in the gem-Methylation of Aromatic Hydrocarbons

Authors

Lesthaeghe D.; De Sterck B.; Van Speybroeck V.; Marin G. B.; Waroquier M.

Angewandte Chemie - International Edition 2007. 46(8): 1311 - 1314.

http://dx.doi.org/10.1002/anie.200604309

2006

[A1 Publication] Theoretical study on the alteration of fundamental zeolite properties by methylene functionalization

Authors

Lesthaeghe D.; Delcour G.; Van Speybroeck V.; Marin G. B.; Waroquier M.

Microporous and Mesoporous Materials 2006. 96(1-3): 350 - 356.

http://dx.doi.org/10.1016/j.micromeso.2006.07.020

[A1 Publication] Bifunctional acid-base catalyzed reactions in zeolites from the HSAB viewpoint

Authors

Hemelsoet K.; Lesthaeghe D.; Van Speybroeck V.; Waroquier M.

Chemical Physics Letters 2006. 419(1-3): 10 - 15.

http://dx.doi.org/10.1016/j.cplett.2005.10.145

[A1 Publication] What role do oxonium ions and oxonium ylides play in the ZSM-5 catalysed methanol-to-olefin process?

Authors

Lesthaeghe D.; Van Speybroeck V.; Marin G. B.; Waroquier M.

Chemical Physics Letters 2006. 417(4-6): 309 - 315.

http://dx.doi.org/10.1016/j.cplett.2005.09.136

[A1 Publication] Understanding the failure of direct C-C coupling in the zeolite-catalyzed methanol-to-olefin process

Authors

Lesthaeghe D.; Van Speybroeck V.; Marin G. B.; Waroquier M.

Angewandte Chemie - International Edition 2006. 45(11): 1714 - 1719.

http://dx.doi.org/10.1002/anie.200503824

2005

[A1 Publication] DFT Investigation of Alkoxide vs Alkylammonium Formation in Amine-Substituted Zeolites

Authors

Lesthaeghe D.; Van Speybroeck V.; Marin G. B.; Waroquier M.

Journal of Physical Chemistry B 2005. 109(16): 7952 - 7960.

http://dx.doi.org/10.1021/jp050032e

2004

[A1 Publication] Efficient Use of Bifunctional Acid−Base Properties for Alkylammonium Formation in Amine-Substituted Zeolites

Authors

Lesthaeghe D.; Van Speybroeck V.; Waroquier M.

Journal of the American Chemical Society 2004. 126(30): 9162 - 9163.

http://dx.doi.org/10.1021/ja048305r

Other publications

Conference proceedings [P1]

2008

[Conference Proceeding] Recent theoretical insights into the role of the zeolite framework on methanol-to-olefin conversion

Authors

Lesthaeghe D.; Van Speybroeck V.; Waroquier M.

Studies in Surface Science and Catalysis 2008.

http://dx.doi.org/10.1016/S0167-2991(08)80303-5

2007

[Conference Proceeding] Refinement of the supramolecular concept in methanol-to-olefin catalysis

Authors

Lesthaeghe D.; Van Speybroeck V.; Marin G. B.; Waroquier M.

Studies in Surface Science and Catalysis 2007.

Dissertations [MSc and PhD]

PhD thesis

2007

[PhD Thesis] Unraveling the reaction mechanism of industrial processes in zeolite catalysis: a quantum chemical approach

Authors

Lesthaeghe D.

Supervisor(s):

prof. dr. ir. Veronique Van Speybroeck

prof. dr. ir.

Marin G. B.

Doctor of Engineering, 03/05/2007.

Master thesis

2003

[MSc Thesis] Ontwikkeling van een derde dynamica binnen het Car-Parrinello moleculaire dynamica formalisme

Authors

Lesthaeghe D.

Supervisor(s):

prof. dr. Michel Waroquier

Master of Science in Civil Engineering, 2003.

Talks

2010

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

Authors

Van Speybroeck V.; Van der Mynsbrugge J.; Vandichel M.; Hemelsoet K.; Lesthaeghe D.; Waroquier M.

1st International Workshop of the European Nanoporous Materials Institut e of Excellence (ENMIX), Antwerp, BE, 04/10/2010 - 05/10/2010

[Talk] Theoretical elucidation of the reaction mechanism of methanol-to-olefin conversion in acidic zeolites

Authors

Lesthaeghe D.; Van Speybroeck V.; Waroquier M.

IZC-IMMS 2010, Sorrento, IT, 04/07/2010 - 09/07/2010

2009

[Talk] Growth of naphthalenic HP species: influence of the CHA topology from a molecular perspective

Authors

Hemelsoet K.; Nollet A.; Lesthaeghe D.; Van Speybroeck V.; Waroquier M.

InGAP NANOCAT Summerschool 2009, Trondheim, NO, 21/06/2009 - 26/06/2009

[Talk] Deactivation of the catalyst during the MTO process from a molecular modeling perspective

Authors

Hemelsoet K.; Lesthaeghe D.; Van Speybroeck V.; Waroquier M.

NCCC X, Noordwijkerhout, NL, 02/03/2009 - 05/03/2009

2008

[Talk] Formation mechanisms for new zeolite materials from a molecular modeling perspective

Authors

Van Speybroeck V.; Verstraelen T.; Vansteenkiste P.; Lesthaeghe D.; Aerts A.; Kirschhock C.; Martens J. A.; Waroquier M.

NCCC IX, Noordwijkerhout, NL, 03/03/2008 - 05/03/2008

2007

[Talk] Methanol-to-olefin conversion from first principles: unraveling the complex reaction network

Authors

Lesthaeghe D.; Van Speybroeck V.; Marin G. B.; Waroquier M.

Europacat VIII, Turku/Abo, FI, 26/08/2007 - 31/08/2007

[Talk] Tackling the methanol-to-olefin problem through theoretical calculations: direct mechanisms vs. hydrocarbon pool model

Authors

Lesthaeghe D.; De Sterck B.; Van Speybroeck V.; Marin G. B.; Waroquier M.

15th International Zeolite Conference, Changping Qu, CN, 12/08/2007 - 17/08/2007

[Talk] The methanol-to-olefin process from theoretical perspective

Authors

Lesthaeghe D.; De Sterck B.; Van Speybroeck V.; Waroquier M.

NCCC VII, Noordwijkerhout, NL, 05/03/2007 - 07/03/2007

2006

[Talk] Theoretical study on elementary reaction steps in the methanol-to-olefin process

Authors

Lesthaeghe D.; De Sterck B.; Van Speybroeck V.; Marin G. B.; Waroquier M.

232nd ACS national meeting: 'Symposium on Clean Fuels from Biomass', San Francisco, US, 10/09/2006 - 14/09/2006

[Talk] Elementary reactions in the MTO process: Are we finally on the right track?

Authors

Lesthaeghe D.; De Sterck B.; Van Speybroeck V.; Marin G. B.; Waroquier M.

11th International Conference on Theoretical Aspects of Catalysis, Berlin, DE, 11/06/2006 - 14/06/2006

2005

[Talk] Understanding the failure of direct mechanisms in the zeolite-catalysed MTO process through ab initio calculations

Authors

Lesthaeghe D.; Van Speybroeck V.; Marin G. B.; Waroquier M.

New trends in catalysis, Brussels, BE, 11/10/2005 - 13/10/2005

[Talk] Exploring the possibilities of organic-functionalized zeolites through ab initio calculations

Authors

Lesthaeghe D.; Van Speybroeck V.; Waroquier M.

WOG Contactforum: The active site - from catalyst to reactor, Brussels, BE, 19/05/2005 - 20/05/2005

2004

[Talk] Ab initio study on the chemical properties and possible applications of organic functionalized zeolites

Authors

Lesthaeghe D.; Van Speybroeck V.; Waroquier M.

3rd EFCATS School of Catalysis, Ustron, PL, 21/09/2004 - 26/09/2004

2003

[Talk] The Car-Parrinello molecular dynamics method and its ability to discover new reaction pathways

Authors

Lesthaeghe D.; Van Speybroeck V.; Waroquier M.

Graduate Course on Theoretical Chemistry and Spectroscopy, Han-sur-Lesse, BE, 08/12/2003 - 12/12/2003

Posters

2010

[Poster] Theoretical elucidation of the reaction mechanism of methanol-to-olefin conversion in acidic zeolites

Authors

Lesthaeghe D.; Waroquier M.; Van Speybroeck V.

Frontiers of Chemistry (P042) (2010), Paris, FR, 21/05/2010

[Poster] Theoretical validation of a fully functional route to both ethene and propene formation for MTO conversion in H-ZSM-5

Authors

Van der Mynsbrugge J.; Lesthaeghe D.; Vandichel M.; Waroquier M.; Van Speybroeck V.

Quantum Chemistry in Belgium 9th edition (QCB9), Louvain-la-Neuve, BE, 26/01/2010

[Poster] Growth of naphthalenic HP species: influence of the CHA topology from a molecular modeling perspective

Authors

Hemelsoet K.; Nollet A.; Lesthaeghe D.; Van Speybroeck V.; Waroquier M.

Quantum Chemistry in Belgium 9th edition (QCB9), Louvain-la-Neuve, BE, 26/01/2010

2009

[Poster] Theoretical identification of the interactions between the zeolite framework and the hydrocarbon pool in methanol-to-olefin conversion

Authors

Lesthaeghe D.; Van Speybroeck V.; Waroquier M.

International Symposium on Relations between Homogeneous and Heterogeneous Catalysis XIV (ISHHC XIV) (2009), Stockholm, SE, 13/09/2009 - 18/09/2009

[Poster] Theoretical identification of the interactions between the zeolite framework and the hydrocarbon pool in methanol-to-olefin conversion

Authors

Lesthaeghe D.; Van Speybroeck V.; Waroquier M.

13th International Conference on the Applications of Density Functional Theory in Chemistry and Physics (DFT2009), Lyon, FR, 31/08/2009 - 04/09/2009

[Poster] Growth of naphthalenic HP species: influence of the CHA topology from a molecular modeling perspective

Authors

Hemelsoet K.; Nollet A.; Lesthaeghe D.; Van Speybroeck V.; Waroquier M.

InGAP NANOCAT Summerschool 2009, Trondheim, NO, 21/06/2009 - 26/06/2009

[Poster] Naphthalene derivatives in the MTO process from a molecular modeling perspective: reactive species or coke?

Authors

Nollet A.; Hemelsoet K.; Lesthaeghe D.; Van Speybroeck V.; Waroquier M.

Xth Netherlands' Catalysis and Chemistry Conference (NCCC X), Noordwijkerhout, NL, 02/03/2009 - 04/03/2009

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

Authors

Van der Mynsbrugge J.; Lesthaeghe D.; Vandichel M.; Van Speybroeck V.; Waroquier M.

Xth Netherlands' Catalysis and Chemistry Conference (NCCC X), Noordwijkerhout, NL, 02/03/2009 - 04/03/2009

[Poster] Identification of the driving forces in methanol-to-olefin conversion by modeling the zeolite cage and contents

Authors

Lesthaeghe D.; Van Speybroeck V.; Waroquier M.

Xth Netherlands' Catalysis and Chemistry Conference (NCCC X), Noordwijkerhout, NL, 02/03/2009 - 04/03/2009

2008

[Poster] Theoretical study on the genesis of new hydrocarbon pool compounds during MTO conversion in zeolites

Authors

Vandichel M.; Lesthaeghe D.; Van Speybroeck V.; Waroquier M.

Annual meeting of the Dutch Zeolite Association 2008, Brussels, BE, 31/10/2008

[Poster] Recent theoretical insights into the role of the zeolite framework on methanol-to-olefin conversion

Authors

Lesthaeghe D.; Van Speybroeck V.; Waroquier M.

Annual meeting of the Dutch Zeolite Association 2008, Brussels, BE, 31/10/2008

[Poster] Recent theoretical insights into the role of the zeolite framework on methanol-to-olefin conversion

Authors

Lesthaeghe D.; Van Speybroeck V.; Waroquier M.

4th International FEZA Conference 2008, Paris, FR, 02/09/2008 - 06/09/2008

[Poster] Theoretical study on the genesis of new hydrocarbon pool compounds during MTO conversion in zeolites

Authors

Vandichel M.; Lesthaeghe D.; Van Speybroeck V.; Waroquier M.

4th International FEZA Conference 2008, Paris, FR, 02/09/2008 - 06/09/2008

[Poster] Searching for an ideal source of methyl groups for olefin synthesis in an MTO-like setting

Authors

Malengreaux S.; Lesthaeghe D.; Van Speybroeck V.; Waroquier M.

NCCC IX, Noordwijkerhout, NL, 03/03/2008 - 05/03/2008

[Poster] Theoretical investigation of silica nanoparticles in zeolite aggregation

Authors

Naziga E.; Lesthaeghe D.; Vansteenkiste P.; Verstraelen T.; Van Speybroeck V.; Waroquier M.

NCCC IX, Noordwijkerhout, NL, 03/03/2008 - 05/03/2008

[Poster] Theoretical study on the genesis of new hydrocarbon pool compounds during MTO conversion in zeolites

Authors

Vandichel M.; Lesthaeghe D.; Van Speybroeck V.; Waroquier M.

NCCC IX, Noordwijkerhout, NL, 03/03/2008 - 05/03/2008

2007

[Poster] Molecular modeling in homogeneous and heterogeneous catalysis

Authors

Lesthaeghe D.; Verstraelen T.; Van Speybroeck V.; Waroquier M.

Umicore network event 2007, Ghent, BE, 20/09/2007

[Poster] From gem-methylation to olefin elimination in the MTO process

Authors

Horré A.; Lesthaeghe D.; Van Speybroeck V.; Marin G. B.; Waroquier M.

VIIIth Netherlands' Catalysis and Chemistry Conference (NCCC VIII), Noordwijkerhout, NL, 05/03/2007 - 07/03/2007

2006

[Poster] Theoretical study on elementary reactions in the methanol-to-olefin process

Authors

Lesthaeghe D.; De Sterck B.; Van Speybroeck V.; Marin G. B.; Waroquier M.

2006 AIChE annual meeting, San Francisco, US, 12/11/2006 - 17/11/2006

[Poster] Role of the zeolite framework on elementary reactions in the hydrocarbon pool model for the MTO process

Authors

De Sterck B.; Lesthaeghe D.; Van Speybroeck V.; Marin G. B.; Waroquier M.

11th International Conference on Theoretical Aspects of Catalysis, Berlin, DE, 11/06/2006 - 14/06/2006

[Poster] Theoretical study on the effect of methylene functionalization in zeolites

Authors

Delcour G.; Lesthaeghe D.; Van Speybroeck V.; Marin G. B.; Waroquier M.

11th International Conference on Theoretical Aspects of Catalysis, Berlin, DE, 11/06/2006 - 14/06/2006

[Poster] Understanding the failure of direct C-C coupling in the zeolite-catalyzed methanol-to-olefin process

Authors

Lesthaeghe D.; Van Speybroeck V.; Marin G. B.; Waroquier M.

Chemical Reactivity 2006, Brussels, BE, 05/04/2006 - 07/04/2006

[Poster] Understanding the failure of direct C-C coupling in the zeolite-catalyzed methanol-to-olefin process

Authors

Lesthaeghe D.; Van Speybroeck V.; Marin G. B.; Waroquier M.

NCCC VII, Noordwijkerhout, NL, 05/03/2007 - 07/03/2007

[Poster] Role of the zeolite framework on elementary reactions in the hydrocarbon pool model for the MTO process

Authors

De Sterck B.; Lesthaeghe D.; Van Speybroeck V.; Marin G. B.; Waroquier M.

NCCC VII, Noordwijkerhout, NL, 05/03/2007 - 07/03/2007

2005

[Poster] Extensive DFT study on the failure of direct mechanisms in the zeolite-catalyzed MTO process

Authors

Lesthaeghe D.; Van Speybroeck V.; Marin G. B.; Waroquier M.

DFT2005, Geneva, CH, 11/09/2005 - 15/09/2005

[Poster] DFT inverstigation of alkoxide versus alkylammonium formation in amine-substituted zeolites

Authors

Lesthaeghe D.; Van Speybroeck V.; Waroquier M.

VIth Netherlands' Catalysis and Chemistry Conference (NCCC VI), Noordwijkerhout, NL, 07/03/2005 - 09/03/2005

2004

[Poster] Ab initio study on the chemical properties and possible applications of amine-functionalized zeolites

Authors

Lesthaeghe D.; Van Speybroeck V.; Waroquier M.

Mu-TheoChem 2004, Modelling and Understanding in Theoretical Chemistry, Lucca, IT, 01/08/2004 - 04/08/2004

[Poster] Exploration of novel reaction pathways using thermally non-equilibrium ab initio molecular dynamics simulations

Authors

Lesthaeghe D.; Van Speybroeck V.; Waroquier M.

[Poster] Exploration of novel reaction pathways using thermally non-equilibrium ab initio molecular dynamics simulations

Authors

Lesthaeghe D.; Van Speybroeck V.; Waroquier M.

Contact information

Technologiepark-Zwijnaarde 46
9052 Zwijnaarde
Belgium

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David Lesthaeghe

Publications

A1 publications

Published

2011

2010

2009

2008

2007

2006

2005

2004

Other publications

Conference proceedings [P1]

2008

2007

Dissertations [MSc and PhD]

PhD thesis

2007

Master thesis

2003

Talks

2010

2009

2008

2007

2006

2005

2004

2003

Posters

2010

2009

2008

2007

2006

2005

2004

Contact information

References