Hydration effects on the reaction with an open-shell transition state: QM/MM-ER study for the dehydration reaction of alcohol in hot water

DOI10.1007/s10910-009-9544-2zbMath1194.92093OpenAlexW1984423795MaRDI QIDQ1037462

Fumihiro Miki, Hideaki Takahashi, Suguru Ohta, Ryohei Kishi, Shin-ichi Furukawa, Hajime Ohno, Masayoshi Nakano

Publication date: 16 November 2009

Published in: Journal of Mathematical Chemistry (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1007/s10910-009-9544-2

zbMATH Keywords

free energyQM/MMreal-space gridstheory of energy representationwater solution

Mathematics Subject Classification ID

Classical flows, reactions, etc. in chemistry (92E20) Molecular physics (81V55)

Uses Software

• GAUSSIAN

Cites Work

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