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• W2969435384 abstract "Ab initio density functional theory calculations were performed to investigate the mechanism of the reaction of the ethanol with water. The optimization of the geometries and frequencies of reactants, transition states and products of the PES were performed using B3LYP, M06-2X and M08-HX methods. The results were employed to calculate the rate constants and branching ratios using the variational transition state theory with tunneling corrections for the temperature range 300–3000 K." @default.
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• W2969435384 date "2019-11-01" @default.
• W2969435384 modified "2023-09-23" @default.
• W2969435384 title "Kinetics and mechanism of the CH3CH2OH with H2O reaction" @default.
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• W2969435384 doi "https://doi.org/10.1016/j.cplett.2019.136699" @default.
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