A new direct ab initio dynamics method for calculating thermal rate constants from density functional theory by Thanh N. Truong; Wendell Duncan
Author:Thanh N. Truong; Wendell Duncan , Date: March 5, 2022
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Author:Thanh N. Truong; Wendell Duncan
Format: pdf
Tags: CALCULATION METHODS; AB INITIO CALCULATIONS; HEAT RATE; REACTION RATES; DENSITY FUNCTIONAL METHOD; VARIATIONAL METHODS; SEMICLASSICAL APPROXIMATION; TUNNEL EFFECT; METHYL RADICALS; HYDROGEN MOLECULES; CHEMICAL REACTIONS; BARRIER HEIGHT
Published: 1999-07-07T23:40:59+00:00
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