Operando Raman spectroscopy to pinpoint the onset of deactivation in zeolites
ISBN/ISSN:
Poster
Conference / event / venue
FEZA 2021
online
Monday, 5 July, 2021 to Friday, 9 July, 2021
M. Bocus
From Schrödinger to Newton: ab initio derived classical force fields versus machine learning potentials for zeolite properties
Extracting high-dimensional free energy surfaces from molecular simulations to accurately estimate the rate of physical and chemical processes
Enthalpy or entropy? How temperature changes the dynamics of alkene cracking intermediates via ab initio derived machine learning potentials
Direct CO2 valorization on zeolite catalysts: Identifying olefin formation pathways in a complex molecular environment
Comprehensive Inorganic Chemistry III (third edition)
Chapter 6.08: 'Dynamic evolution of catalytic active sites within zeolite catalysis', pages 165-200.
Mechanistic Insights on the Water-Zeolite Synergy in the Conversion of Biomass-Derived Guaiacol
ISBN/ISSN:
Poster
Conference / event / venue
Water in Zeolites Workshop
Liblice Castle, Czech Republic
Sunday, 19 September, 2021 to Wednesday, 22 September, 2021
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
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
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