Dr. David Lesthaeghe

A1 publications

2011

29Si NMR and UV-Raman Investigation of Initial Oligomerization Reaction Pathways in Acid-Catalyzed Silica Sol-Gel Chemistry , A. Depla, D. Lesthaeghe, T.S. van Erp, A. Aerts, K. Houthoofd, F. Fan, C. Li, V. Van Speybroeck, M. Waroquier, C. Kirschhock, J.A. Martens , Journal of Physical Chemistry C , 115 (9), 3562–3571 , 2011 , IF: 4.805 , 23/231 [Q1]
Full Theoretical Cycle for both Ethene and Propene Formation during Methanol-to-Olefin Conversion in H-ZSM-5 , D. Lesthaeghe, J. Van der Mynsbrugge, M. Vandichel, M. Waroquier, V. Van Speybroeck , ChemCatChem , 3 (1), 208-212 , 2011 , IF: 5.207 , 24/134 [Q2]
First principle kinetic studies of zeolite-catalyzed methylation reactions , V. Van Speybroeck, J. Van der Mynsbrugge, M. Vandichel, K. Hemelsoet, D. Lesthaeghe, A. Ghysels, G.B. Marin, M. Waroquier , JACS (Journal of the American Chemical Society) , 133 (4), 888–899 , 2011 , IF: 9.907 , 11/152 [Q1]

2010

Assembly of cyclic hydrocarbons from ethene and propene in acid zeolite catalysis to produce active catalytic sites for MTO conversion , M. Vandichel, D. Lesthaeghe, J. Van der Mynsbrugge, M. Waroquier, V. Van Speybroeck , Journal of Catalysis , 271 (1), 67-78 , 2010 , IF: 5.415 , 4/135 [Q1]

2009

Multi-level Modeling of Silica–Template Interactions During Initial Stages of Zeolite Synthesis , T. Verstraelen, B.M. Szyja, D. Lesthaeghe, R. Declerck, V. Van Speybroeck, M. Waroquier, A.P.J. Jansen, A. Aerts, L.R.A Follens, J.A. Martens, C. Kirschhock, R.A. van Santen , Topics in Catalysis , 52 (9), 1261-1271 , 2009 , IF: 2.379 , 14/64 [Q1]
The effect of confined space on the growth of naphthalenic species in an H-SSZ-13 catalyst: a molecular modeling study , K. Hemelsoet, A. Nollet, M. Vandichel, D. Lesthaeghe, V. Van Speybroeck, M. Waroquier , ChemCatChem , 1 (3), 373-378 , 2009 , IF: 3.345
Theoretical Insights on Methylbenzene Side-Chain Growth in ZSM-5 Zeolites for Methanol-to-Olefin Conversion , D. Lesthaeghe, A. Horré, M. Waroquier, G.B. Marin, V. Van Speybroeck , Chemistry - A European Journal , 15 (41), 10803–10808 , 2009 , IF: 5.302 , 16/137 [Q1]
Theoretical evaluation of zeolite confinement effects on the reactivity of bulky intermediates , D. Lesthaeghe, V. Van Speybroeck, M. Waroquier , Physical Chemistry Chemical Physics (PCCP) , 11 (26), 5222-5226 , 2009 , IF: 4.116 , 3/33 [Q1]

2008

A Complete Catalytic Cycle for Supramolecular Methanol-to-Olefins Conversion by Linking Theory with Experiment , D.M. McCann, D. Lesthaeghe, P.W. Kletnieks, D.R. Guenther, M.J. Hayman, V. Van Speybroeck, M. Waroquier, J.F. Haw , Angewandte Chemie int. Ed. , 47 (28), 5179-5182 , 2008 , IF: 10.879
MFI Fingerprint: How Pentasil-Induced IR Bands Shift during Zeolite Nanogrowth , D. Lesthaeghe, P. Vansteenkiste, T. Verstraelen, A. Ghysels, C. Kirschhock, J.A. Martens, V. Van Speybroeck, M. Waroquier , Journal of Physical Chemistry C , 112 (25), 9186-9191 , 2008 , IF: 3.396 , [Q1]

2007

Zeolite Shape-Selectivity in the gem-Methylation of Aromatic Hydrocarbons , D. Lesthaeghe, B. De Sterck, V. Van Speybroeck, G.B. Marin, M. Waroquier , Angewandte Chemie int. Ed. , 46 (8), 1311-1314 , 2007 , IF: 10.031
The Rise and Fall of Direct Mechanisms in Methanol-to-Olefin Catalysis:  An Overview of Theoretical Contributions , D. Lesthaeghe, V. Van Speybroeck, G.B. Marin, M. Waroquier , Industrial & Engineering Chemistry Research , 46 (26), 8832-8838 , 2007 , IF: 1.749
Global DFT-Based Reactivity Indicators:  An Assessment of Theoretical Procedures in Zeolite Catalysis , K. Hemelsoet, D. Lesthaeghe, V. Van Speybroeck, M. Waroquier , Journal of Physical Chemistry C , 111 (7), 3028-3037 , 2007 , IF: -.----

2006

Theoretical study on the alteration of fundamental zeolite properties by methylene functionalization , D. Lesthaeghe, G. Delcour, V. Van Speybroeck, G.B. Marin, M. Waroquier , Microporous and Mesoporous Materials , 96 (1-3), 350-356 , 2006 , IF: 2.796
Bifunctional acid-base catalyzed reactions in zeolites from the HSAB viewpoint , K. Hemelsoet, D. Lesthaeghe, V. Van Speybroeck, M. Waroquier , Chemical Physics Letters , 419 (1-3), 10-15 , 2006 , IF: 2.462
Understanding the failure of direct C-C coupling in the zeolite-catalyzed methanol-to-olefin process , D. Lesthaeghe, V. Van Speybroeck, G.B. Marin, M. Waroquier , Angewandte Chemie int. Ed. , 45 (11), 1714-1719 , 2006 , IF: 10.232
What role do oxonium ions and oxonium ylides play in the ZSM-5 catalysed methanol-to-olefin process? , D. Lesthaeghe, V. Van Speybroeck, G.B. Marin, M. Waroquier , Chemical Physics Letters , 417(4-6), 309-315 , 2006 , IF: 2.462

2005

DFT Investigation of Alkoxide vs Alkylammonium Formation in Amine-Substituted Zeolites , D. Lesthaeghe, V. Van Speybroeck, G.B. Marin, M. Waroquier , Journal of Physical Chemistry B , 109 (16), 7952–7960 , 2005 , IF: 4.033

2004

Efficient Use of Bifunctional Acid−Base Properties for Alkylammonium Formation in Amine-Substituted Zeolites , D. Lesthaeghe, V. Van Speybroeck, M. Waroquier , JACS (Journal of the American Chemical Society) , 126 (30), 9162–9163 , 2004 , IF: 6.903

A2 publications

B publications

P1 publications

2008

Recent theoretical insights into the role of the zeolite framework on methanol-to-olefin conversion , D. Lesthaeghe, V. Van Speybroeck, M. Waroquier , Studies in Surface Science and Catalysis , 174, Part A, 741-744 , 2008

2007

Refinement of the supramolecular concept in methanol-to-olefin catalysis , D. Lesthaeghe, V. Van Speybroeck, G.B. Marin, M. Waroquier , Studies in Surface Science and Catalysis , 170, 1668-1676 , 2007

Keynote / Plenary / Invited talks

Talks

2010

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 Institut e of Excellence (ENMIX) , Antwerp, Belgium , Mon, 04/10/2010 to Tue, 05/10/2010
Theoretical elucidation of the reaction mechanism of methanol-to-olefin conversion in acidic zeolites , D. Lesthaeghe, V. Van Speybroeck, M. Waroquier , IZC-IMMS 2010 , Napoli, Italy , p. 699-700 , Fri, 04/06/2010 to Wed, 09/06/2010

2009

Growth of naphthalenic HP species: influence of the CHA topology from a molecular perspective , K. Hemelsoet, A. Nollet, D. Lesthaeghe, V. Van Speybroeck, M. Waroquier , InGAP NANOCAT Summerschool , Trondheim, Norway , Sun, 21/06/2009 to Fri, 26/06/2009
Deactivation of the catalyst during the MTO process from a molecular modeling perspective , K. Hemelsoet, D. Lesthaeghe, V. Van Speybroeck, M. Waroquier , Xth Netherlands' Catalysis and Chemistry Conference (NCCC X) , Noordwijkerhout, The Netherlands , Mon, 02/03/2009 to Thu, 05/03/2009

2008

Formation mechanisms for new zeolite materials from a molecular modeling perspective , V. Van Speybroeck, T. Verstraelen, P. Vansteenkiste, D. Lesthaeghe, A. Aerts, C. Kirschhock, J.A. Martens, M. Waroquier , IXth Netherlands' Chemistry and Catalysis Conference (NCCC IX) , Noordwijkerhout, The Netherlands , Mon, 03/03/2008 to Wed, 05/03/2008

2007

Methanol-to-olefin conversion from first principles: unraveling the complex reaction network , D. Lesthaeghe, V. Van Speybroeck, G.B. Marin, M. Waroquier , Europacat VIII , Turku/Abo, Finland , Sun, 26/08/2007 to Fri, 31/08/2007
Tackling the methanol-to-olefin problem through theoretical calculations: direct mechanisms vs. hydrocarbon pool model , D. Lesthaeghe, B. De Sterck, V. Van Speybroeck, G.B. Marin, M. Waroquier , 15th International Zeolite Conference , Beijing, China , Sun, 12/08/2007 to Fri, 17/08/2007
The methanol-to-olefin process from theoretical perspective , D. Lesthaeghe, B. De Sterck, V. Van Speybroeck, M. Waroquier , VIIth Netherlands' Catalysis and Chemistry Conference (NCCC VII) , Noordwijkerhout, The Netherlands , Mon, 05/03/2007 to Wed, 07/03/2007

2006

Theoretical study on elementary reaction steps in the methanol-to-olefin process , D. Lesthaeghe, B. De Sterck, V. Van Speybroeck, G.B. Marin, M. Waroquier , 232nd ACS national meeting: 'Symposium on Clean Fuels from Biomass' , San Francisco, California, USA , Sun, 10/09/2006 to Thu, 14/09/2006
Elementary reactions in the MTO process: Are we finally on the right track? , D. Lesthaeghe, B. De Sterck, V. Van Speybroeck, G.B. Marin, M. Waroquier , 11th International Conference on Theoretical Aspects of Catalysis , Berlin, Germany , Sun, 11/06/2006 to Wed, 14/06/2006

2005

Understanding the failure of direct mechanisms in the zeolite-catalysed MTO process through ab initio calculations , D. Lesthaeghe, V. Van Speybroeck, G.B. Marin, M. Waroquier , New trends in catalysis , Brussels (Belgium) , Tue, 11/10/2005 to Thu, 13/10/2005
Exploring the possibilities of organic-functionalized zeolites through ab initio calculations , D. Lesthaeghe, V. Van Speybroeck, M. Waroquier , WOG Contactforum: The active site - from catalyst to reactor , Brussels (Belgium) , Thu, 19/05/2005 to Fri, 20/05/2005

2004

Ab initio study on the chemical properties and possible applications of organic functionalized zeolites , D. Lesthaeghe, V. Van Speybroeck, M. Waroquier , 3rd EFCATS School of Catalysis , Ustron, Poland , Tue, 21/09/2004 to Sun, 26/09/2004

2003

The Car-Parrinello molecular dynamics method and its ability to discover new reaction pathways , D. Lesthaeghe, V. Van Speybroeck, M. Waroquier , Graduate Course on Theoretical Chemistry and Spectroscopy , Han-sur-Lesse, Belgium , Mon, 08/12/2003 to Fri, 12/12/2003

Posters

2010

Theoretical elucidation of the reaction mechanism of methanol-to-olefin conversion in acidic zeolites , D. Lesthaeghe, M. Waroquier, V. Van Speybroeck , Frontiers of Chemistry (P042) , Paris, France , Fri, 21/05/2010
Growth of naphthalenic HP species: influence of the CHA topology from a molecular modeling perspective , K. Hemelsoet, A. Nollet, D. Lesthaeghe, V. Van Speybroeck, M. Waroquier , Quantum Chemistry in Belgium 9th edition , Louvain-la-Neuve, Belgium , Tue, 26/01/2010
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 , Tue, 26/01/2010

2009

Theoretical identification of the interactions between the zeolite framework and the hydrocarbon pool in methanol-to-olefin conversion , D. Lesthaeghe, V. Van Speybroeck, M. Waroquier , International Symposium on Relations between Homogeneous and Heterogeneous Catalysis XIV , Stockholm, Sweden , Sun, 13/09/2009 to Fri, 18/09/2009
Theoretical identification of the interactions between the zeolite framework and the hydrocarbon pool in methanol-to-olefin conversion , D. Lesthaeghe, V. Van Speybroeck, M. Waroquier , 13th International Conference on the Applications of Density Functional Theory in Chemistry and Physics , Lyon, France , Mon, 31/08/2009 to Fri, 04/09/2009
Growth of naphthalenic HP species: influence of the CHA topology from a molecular modeling perspective , K. Hemelsoet, A. Nollet, D. Lesthaeghe, V. Van Speybroeck, M. Waroquier , inGAP NANOCAT Summerschool 2009 , Trondheim, Norway , Sun, 21/06/2009 to Fri, 26/06/2009
Naphthalene derivatives in the MTO process from a molecular modeling perspective: reactive species or coke? , A. Nollet, K. Hemelsoet, D. Lesthaeghe, V. Van Speybroeck, M. Waroquier , Xth Netherlands' Catalysis and Chemistry Conference (NCCC X) , Noordwijkerhout, The Netherlands , Mon, 02/03/2009 to Wed, 04/03/2009
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 (NCCC X) , Noordwijkerhout, The Netherlands , Mon, 02/03/2009 to Wed, 04/03/2009
Identification of the driving forces in methanol-to-olefin conversion by modeling the zeolite cage and contents , D. Lesthaeghe, V. Van Speybroeck, M. Waroquier , Xth Netherlands' Catalysis and Chemistry Conference (NCCC X) , Noordwijkerhout, The Netherlands , Mon, 02/03/2009 to Wed, 04/03/2009

2008

Theoretical study on the genesis of new hydrocarbon pool compounds during MTO conversion in zeolites , M. Vandichel, D. Lesthaeghe, V. Van Speybroeck, M. Waroquier , Annual meeting of the Dutch Zeolite Association , Brussels, Belgium , Fri, 31/10/2008
Recent theoretical insights into the role of the zeolite framework on methanol-to-olefin conversion , D. Lesthaeghe, V. Van Speybroeck, M. Waroquier , Annual meeting of the Dutch Zeolite Association , Brussels, Belgium , Fri, 31/10/2008
Theoretical study on the genesis of new hydrocarbon pool compounds during MTO conversion in zeolites , M. Vandichel, D. Lesthaeghe, V. Van Speybroeck, M. Waroquier , 4th International FEZA Conference , Paris, France , Tue, 02/09/2008 to Sat, 06/09/2008
Recent theoretical insights into the role of the zeolite framework on methanol-to-olefin conversion , D. Lesthaeghe, V. Van Speybroeck, M. Waroquier , 4th International FEZA Conference , Paris, France , Tue, 02/09/2008 to Sat, 06/09/2008
Theoretical investigation of silica nanoparticles in zeolite aggregation , E. Naziga, D. Lesthaeghe, P. Vansteenkiste, T. Verstraelen, V. Van Speybroeck, M. Waroquier , IXth Netherlands' Chemistry and Catalysis Conference (NCCC IX) , Noordwijkerhout, The Netherlands , Mon, 03/03/2008 to Wed, 05/03/2008
Theoretical study on the genesis of new hydrocarbon pool compounds during MTO conversion in zeolites , M. Vandichel, D. Lesthaeghe, V. Van Speybroeck, M. Waroquier , IXth Netherlands' Catalysis and Chemistry Conference , Noordwijkerhout, The Netherlands , Mon, 03/03/2008 to Wed, 05/03/2008
Searching for an ideal source of methyl groups for olefin synthesis in an MTO-like setting , S. Malengreaux, D. Lesthaeghe, V. Van Speybroeck, M. Waroquier , IXth Netherlands' Chemistry and Catalysis Conference (NCCC IX) , Noordwijkerhout, The Netherlands , Mon, 03/03/2008 to Wed, 05/03/2008

2007

Molecular modeling in homogeneous and heterogeneous catalysis , D. Lesthaeghe, T. Verstraelen, V. Van Speybroeck, M. Waroquier , Umicore network event , Ghent, Belgium , Thu, 20/09/2007
From gem-methylation to olefin elimination in the MTO process , A. Horré, D. Lesthaeghe, V. Van Speybroeck, G.B. Marin, M. Waroquier , VIIIth Netherlands' Catalysis and Chemistry Conference (NCCC VIII) , Noordwijkerhout, The Netherlands , Mon, 05/03/2007 to Wed, 07/03/2007

2006

Theoretical study on elementary reactions in the methanol-to-olefin process , D. Lesthaeghe, B. De Sterck, V. Van Speybroeck, G.B. Marin, M. Waroquier , 2006 AIChE annual meeting , San Francisco, California, USA , Sun, 12/11/2006 to Fri, 17/11/2006
Theoretical study on the effect of methylene functionalization in zeolites , G. Delcour, D. Lesthaeghe, V. Van Speybroeck, G.B. Marin, M. Waroquier , 11th International Conference on Theoretical Aspects of Catalysis , Berlin, Germany , Sun, 11/06/2006 to Wed, 14/06/2006
Role of the zeolite framework on elementary reactions in the hydrocarbon pool model for the MTO process , B. De Sterck, D. Lesthaeghe, V. Van Speybroeck, G.B. Marin, M. Waroquier , 11th International Conference on Theoretical Aspects of Catalysis , Berlin, Germany , Sun, 11/06/2006 to Wed, 14/06/2006
Understanding the failure of direct C-C coupling in the zeolite-catalyzed methanol-to-olefin process , D. Lesthaeghe, V. Van Speybroeck, G.B. Marin, M. Waroquier , Chemical Reactivity , Brussels, Belgium , Wed, 05/04/2006 to Fri, 07/04/2006
Understanding the failure of direct C-C coupling in the zeolite-catalyzed methanol-to-olefin process , D. Lesthaeghe, V. Van Speybroeck, G.B. Marin, M. Waroquier , VIIth Netherlands' Catalysis and Chemistry Conference (NCCC VII) , Noordwijkerhout, The Netherlands , Mon, 06/03/2006 to Wed, 08/03/2006
Role of the zeolite framework on elementary reactions in the hydrocarbon pool model for the MTO process , B. De Sterck, D. Lesthaeghe, V. Van Speybroeck, G.B. Marin, M. Waroquier , VIIth Netherlands' Catalysis and Chemistry Conference (NCCC VII) , Noordwijkerhout, The Netherlands , Mon, 06/03/2006 to Wed, 08/03/2006

2005

Extensive DFT study on the failure of direct mechanisms in the zeolite-catalyzed MTO process , D. Lesthaeghe, V. Van Speybroeck, G.B. Marin, M. Waroquier , DFT2005 , Geneva, Switzerland , Sun, 11/09/2005 to Thu, 15/09/2005
DFT inverstigation of alkoxide versus alkylammonium formation in amine-substituted zeolites , D. Lesthaeghe, V. Van Speybroeck, M. Waroquier , VIth Netherlands' Catalysis and Chemistry Conference (NCCC VI) , Noordwijkerhout, The Netherlands , Mon, 07/03/2005 to Wed, 09/03/2005

2004

Ab initio study on the chemical properties and possible applications of amine-functionalized zeolites , D. Lesthaeghe, V. Van Speybroeck, M. Waroquier , Mu-TheoChem, Modelling and Understanding in Theoretical Chemistry , Lucca, Italy , Sun, 01/08/2004 to Wed, 04/08/2004

2003

Exploration of novel reaction pathways using thermally non-equilibrium ab initio molecular dynamics simulations , D. Lesthaeghe, V. Van Speybroeck, M. Waroquier , Doctoral Symposium , Ghent Univeristy, Faculty of Engineering, Ghent, Belgium , Wed, 03/12/2003
Exploration of novel reaction pathways using thermally non-equilibrium ab initio molecular dynamics simulations , D. Lesthaeghe, V. Van Speybroeck, M. Waroquier , Quantum Chemistry in Belgium: 6th meeting (QCB6) , Ghent, Belgium , Fri, 21/11/2003

Dissertations

(D1) , Unraveling the reaction mechanism of industrial processes in zeolite catalysis: a quantum chemical approach , D. Lesthaeghe , Supervisor(s): Prof. Dr. ir. Veronique Van Speybroeck, Prof. Dr. Guy B. Marin , 03/05/2007
(D2) , Ontwikkeling van een derde dynamica binnen het Car-Parrinello moleculaire dynamica formalisme , D. Lesthaeghe , Supervisor(s): Prof. Dr. Michel Waroquier , 2003