Research Explorer

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Researcher

David Lesthaeghe

Awards & Distinctions

41 Results

2011

First principle kinetic studies of zeolite-catalyzed methylation reactions

Veronique Van SpeybroeckJeroen Van der MynsbruggeMatthias VandichelKaren HemelsoetDavid LesthaegheAn GhyselsGuy MarinMichel Waroquier

A1 Journal Article in JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Full theoretical cycle for both Ethene and Propene formation during Methanol-to-Olefin conversion in H-ZSM-5

David LesthaegheJeroen Van der MynsbruggeMatthias VandichelMichel WaroquierVeronique Van Speybroeck

A1 Journal Article in CHEMCATCHEM

Si-29 NMR and UV-raman investigation of initial oligomerization reaction pathways in acid-catalyzed silica sol-gel chemistry

Anouschka DeplaDavid LesthaegheTitus S van ErpAlexander AertsKristof HouthoofdFengtao T FanCan LiVeronique Van SpeybroeckMichel WaroquierChristine EA Kirschhock et al.

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY C

2010

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

Matthias VandichelDavid LesthaegheJeroen Van der MynsbruggeMichel WaroquierVeronique Van Speybroeck

A1 Journal Article in JOURNAL OF CATALYSIS

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

Veronique Van SpeybroeckJeroen Van der MynsbruggeMatthias VandichelKaren HemelsoetDavid LesthaegheMichel Waroquier

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

David LesthaegheVeronique Van SpeybroeckMichel Waroquier

Theoretical validation of a fully functional route to both ethene and propene formation for methanol-to-olefin conversion in H-ZSM-5

Jeroen Van der MynsbruggeDavid LesthaegheMatthias VandichelVeronique Van SpeybroeckMichel Waroquier

2009

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

Karen HemelsoetDavid LesthaegheVeronique Van SpeybroeckMichel Waroquier

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

Karen HemelsoetArno NolletDavid LesthaegheVeronique Van SpeybroeckMichel Waroquier

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

David LesthaegheVeronique Van SpeybroeckMichel Waroquier

Multi-level modeling of silica-template interactions during initial stages of zeolite synthesis

Toon VerstraelenBartomiej M SzyjaDavid LesthaegheReinout DeclerckVeronique Van SpeybroeckMichel WaroquierAntonius PJ JansenAlexander AertsLana RA FollensJohan A Martens et al.

A1 Journal Article in TOPICS IN CATALYSIS

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

Arno NolletKaren HemelsoetDavid LesthaegheVeronique Van SpeybroeckMichel Waroquier

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

Karen HemelsoetArno NolletMatthias VandichelDavid LesthaegheVeronique Van SpeybroeckMichel Waroquier

A1 Journal Article in CHEMCATCHEM

Theoretical evaluation of zeolite confinement effects on the reactivity of bulky intermediates

David LesthaegheVeronique Van SpeybroeckMichel Waroquier

A1 Journal Article in PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Theoretical identification of the interactions between the zeolite framework and the hydrocarbon pool co-catalyst in methanol-to-olefin conversion

David LesthaegheVeronique Van SpeybroeckMichel Waroquier

Theoretical insights on methylbenzene side-chain growth in ZSM-5 zeolites for methanol-to-olefin conversion

David LesthaegheAnnelies HorréMichel WaroquierGuy MarinVeronique Van Speybroeck

A1 Journal Article in CHEMISTRY-A EUROPEAN JOURNAL

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

Jeroen Van der MynsbruggeDavid LesthaegheMatthias VandichelVeronique Van SpeybroeckMichel Waroquier

2008

A complete catalytic cycle for supramolecular methanol-to-olefins conversion by linking theory with experiment

DM MCCANNDavid LesthaeghePW KLETNIEKSDR GUENTHERMJ HAYMANVeronique Van SpeybroeckMichel WaroquierJF HAW

A1 Journal Article in ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Formation mechanisms for new zeolite materials from a molecular modeling perspective

Veronique Van SpeybroeckToon VerstraelenPeter VansteenkisteDavid LesthaegheAlexander AertsChristine E.A. KirschhockJohan A. MartensMichel Waroquier

MFI fingerprint: How pentasil-induced IR bands shift during zeolite nanogrowth

David LesthaeghePeter VansteenkisteToon VerstraelenAn GhyselsCEA KIRSCHHOCKJA MARTENSVeronique Van SpeybroeckMichel Waroquier

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY C

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

David LesthaegheVeronique Van SpeybroeckMichel Waroquier

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

Sebastien MalengreauxDavid LesthaegheVeronique Van SpeybroeckMichel Waroquier

Theoretical investigation of silica nanoparticles in zeolite aggregation

Emmanuel NazigaDavid LesthaeghePeter VansteenkisteToon VerstraelenVeronique Van SpeybroeckMichel Waroquier

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

Matthias VandichelDavid LesthaegheVeronique Van SpeybroeckMichel Waroquier

2007

Global DFT-based reactivity indicators: An assessment of theoretical procedures in zeolite catalysis

Karen HemelsoetDavid LesthaegheVeronique Van SpeybroeckMichel Waroquier

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY C

Refinement of the supramolecular concept in methanol-to-olefin catalysis

David LesthaegheVeronique Van SpeybroeckGuy MarinMichel Waroquier

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

David LesthaegheBart De SterckVeronique Van SpeybroeckGuy MarinMichel Waroquier

The rise and fall of direct mechanisms in methanol-to-olefin catalysis: An overview of theoretical contributions

David LesthaegheVeronique Van SpeybroeckGuy MarinMichel Waroquier

A1 Journal Article in INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Unraveling the Reaction Mechanism of Industrial Processes in Zeolite Catalysis: a Quantum Chemical Approach

David LesthaegheVeronique Van SpeybroeckGuy Marin

Zeolite shape-selectivity in the gem-methylation of aromatic hydrocarbons

David LesthaegheBart De SterckVeronique Van SpeybroeckGuy MarinMichel Waroquier

A1 Journal Article in ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

2006

Bifunctional acid-base catalyzed reactions in zeolites from the HSAB viewpoint

Karen HemelsoetDavid LesthaegheVeronique Van SpeybroeckMichel Waroquier

A1 Journal Article in CHEMICAL PHYSICS LETTERS

Elementary reactions in the MTO process: are we finally on the right track?

David LesthaegheBart De SterckVeronique Van SpeybroeckGuy MarinMichel Waroquier

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

Bart De SterckDavid LesthaegheVeronique Van SpeybroeckGuy MarinMichel Waroquier

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

David LesthaegheVeronique Van SpeybroeckGuy MarinMichel Waroquier

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

David LesthaegheBart De SterckVeronique Van SpeybroeckGuy MarinMichel Waroquier

Theoretical study on the alteration of fundamental zeolite properties by methylene functionalization

David LesthaegheGaëlla DelcourVeronique Van SpeybroeckGuy MarinMichel Waroquier

A1 Journal Article in MICROPOROUS AND MESOPOROUS MATERIALS

Theoretical study on the effect of methylene functionalization in zeolites

Gaella DelcourDavid LesthaegheVeronique Van SpeybroeckGuy MarinMichel Waroquier

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

David LesthaegheVeronique Van SpeybroeckGuy MarinMichel Waroquier

A1 Journal Article in ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

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

David LesthaegheVeronique Van SpeybroeckGuy MarinMichel Waroquier

A1 Journal Article in CHEMICAL PHYSICS LETTERS

2005

DFT investigation of alkoxide vs alkylammonium formation in amine-substituted zeolites

David LesthaegheVeronique Van SpeybroeckGuy MarinMichel Waroquier

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY B

2004

Efficient use of bifunctional acid-base properties for alkylammonium formation in amine-substituted zeolites

David LesthaegheVeronique Van SpeybroeckMichel Waroquier

A1 Journal Article in JOURNAL OF THE AMERICAN CHEMICAL SOCIETY