dr. ir. David Lesthaeghe
No current affiliation with UGent
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First principle kinetic studies of zeolite-catalyzed methylation reactions
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Si-29 NMR and UV-raman investigation of initial oligomerization reaction pathways in acid-catalyzed silica sol-gel chemistry
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Full theoretical cycle for both Ethene and Propene formation during Methanol-to-Olefin conversion in H-ZSM-5
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- Conference Paper
- C3
- open access
Theoretical validation of a fully functional route to both ethene and propene formation for methanol-to-olefin conversion in H-ZSM-5
(2010) -
- Journal Article
- A1
- open access
Assembly of cyclic hydrocarbons from ethene and propene in acid zeolite catalysis to produce active catalytic sites for MTO conversion
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Theoretical elucidation of the reaction mechanism of methanol-to-olefin conversion in acidic zeolites
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- Conference Paper
- C3
- open access
First principle kinetic studies of zeolite-catalyzed methylation reactions: towards kinetic accuracy for rate constants
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Theoretical evaluation of zeolite confinement effects on the reactivity of bulky intermediates
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Multi-level modeling of silica-template interactions during initial stages of zeolite synthesis
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- Conference Paper
- C3
- open access
Deactivation of the catalyst during the MTO process from a molecular modeling perspective
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- Conference Paper
- C3
- open access
Growth of naphthalenic HP species: influence of the CHA topology from a molecular modeling perspective
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- Conference Paper
- C3
- open access
Naphthalene derivatives in the MTO process from a molecular modeling perspective: reactive species or coke?
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- Conference Paper
- C3
- open access
Theoretical verification of the alkene hydrocarbon pool cycle for MTO conversion in ZSM-5
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- Conference Paper
- C3
- open access
Theoretical identification of the interactions between the zeolite framework and the hydrocarbon pool co-catalyst in methanol-to-olefin conversion
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Theoretical insights on methylbenzene side-chain growth in ZSM-5 zeolites for methanol-to-olefin conversion
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The effect of confined space on the growth of naphthalenic species in a chabazite-type catalyst: a molecular modeling study
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- Conference Paper
- C3
- open access
Identification of the driving forces in methanol-to-olefin conversion by modeling the zeolite cage and contents
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- Conference Paper
- C3
- open access
Theoretical study on the genesis of new hydrocarbon pool compounds during MTO conversion in zeolites
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Searching for an ideal source of methyl groups for olefin synthesis in an MTO-like setting
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Theoretical investigation of silica nanoparticles in zeolite aggregation
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Formation mechanisms for new zeolite materials from a molecular modeling perspective
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Recent theoretical insights into the role of the zeolite framework on methanol-to-olefin conversion
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A complete catalytic cycle for supramolecular methanol-to-olefins conversion by linking theory with experiment
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MFI fingerprint: How pentasil-induced IR bands shift during zeolite nanogrowth
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Tackling the methanol-to-olefin problem through theoretical calculations : direct mechanisms vs. hydrocarbon pool model
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Refinement of the supramolecular concept in methanol-to-olefin catalysis
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The rise and fall of direct mechanisms in methanol-to-olefin catalysis: An overview of theoretical contributions
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Global DFT-based reactivity indicators: An assessment of theoretical procedures in zeolite catalysis
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Zeolite shape-selectivity in the gem-methylation of aromatic hydrocarbons
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- PhD Thesis
- open access
Unraveling the Reaction Mechanism of Industrial Processes in Zeolite Catalysis: a Quantum Chemical Approach
(2007) -
Theoretical study on elementary reaction steps in the methanol-to-olefin process
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Theoretical study on the alteration of fundamental zeolite properties by methylene functionalization
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Understanding the failure of direct C-C coupling in the zeolite-catalyzed methanol-to-olefin process
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Bifunctional acid-base catalyzed reactions in zeolites from the HSAB viewpoint
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What role do oxonium ions and oxonium ylides play in the ZSM-5 catalysed methanol-to-olefin process?
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Elementary reactions in the MTO process: are we finally on the right track?
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Theoretical study on the effect of methylene functionalization in zeolites
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Role of the zeolite framework on elementary reactions in the hydrocarbon pool model for the MTO process
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Theoretical study on elementary reactions in the methanol-to-olefin process
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DFT investigation of alkoxide vs alkylammonium formation in amine-substituted zeolites
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Efficient use of bifunctional acid-base properties for alkylammonium formation in amine-substituted zeolites