Zeolite-catalyzed benzene ethylation: New mechanistic insights from an old-school reaction class
ISBN/ISSN:
Talk
Conference / event / venue
ACS Spring 2021
Online
Monday, 5 April, 2021 to Friday, 30 April, 2021
M. Bocus
Spanning the gap from Schrödinger to Newton by deriving a classical force field from quantum mechanical training data for zeolites
Molecular level reaction engineering to improve selectivity and reduce deactivation in the methanol-to-olefins process
Is classic enough? Exploring how nuclear quantum effects affect proton mobility in zeolites through ab initio-derived machine learning potentials
How water-induced defects affect the conversion of biomass-derived guaiacol in zeolite catalysts
First-principle study of olefin formation pathways in a complex molecular environment for the direct conversion of CO2 on zeolite catalysts
Extracting high-dimensional free energy surfaces from molecular simulations for an accurate estimation of rates of physical and chemical processes.
Operando Raman spectroscopy to pinpoint the onset of deactivation in zeolites
ISBN/ISSN:
Talk
Conference / event / venue
The Netherlands' Catalysis and Chemistry Conference
online
Monday, 1 March, 2021
Theoretical insights into mechanism and reactivity of zeolite-catalyzed alkylphenols dealkylation
ISBN/ISSN:
Talk
Conference / event / venue
NCCC XXI
Noordwijkerhout,The Netherlands
Monday, 2 March, 2020 to Wednesday, 4 March, 2020
Selective aryl couplings for fine chemicals catalyzed by zeolites with palladium sites
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