Application of QM simulations and multivariate analysis in the study of alkene reactivity in the zeolite H‐ZSM5
Author:
Affiliation:
1. Department of Chemistry, Faculty of Science, King Mongkut's Institute of Technology Ladkrabang, Bangkok 10520, Thailand
Publisher
Wiley
Subject
Applied Mathematics,Analytical Chemistry
Link
https://onlinelibrary.wiley.com/doi/pdf/10.1002/cem.1139
Reference32 articles.
1. Deactivation of solid acid catalysts for butene skeletal isomerisation: on the beneficial and harmful effects of carbonaceous deposits
2. Role of substrate's electrophilicity in base catalysis by zeolites: alkylation of acetonitrile with methanol
3. Stabilities of C3–C5 alkoxide species inside H-FER zeolite: a hybrid QM/MM study
4. Influence of the Local Geometry of Zeolite Active Sites and Olefin Size on the Stability of Alkoxide Intermediates
5. Application of ONIOM calculations in the study of the effect of the zeolite framework on the adsorption of alkenes to ZSM-5
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1. DFT based microkinetic modeling of confinement driven [4 + 2] Diels–Alder reactions between ethene and isoprene in H-ZSM5;Catalysis Science & Technology;2022
2. Effects of composition on electrochemical properties of a non-precious metal catalyst towards oxygen reduction reaction;International Journal of Hydrogen Energy;2014-09
3. Structural Fluctuations in Enzyme-Catalyzed Reactions: Determinants of Reactivity in Fatty Acid Amide Hydrolase from Multivariate Statistical Analysis of Quantum Mechanics/Molecular Mechanics Paths;Journal of Chemical Theory and Computation;2010-08-03
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