Browsing Research Institutes and Centres by Subject "ab-initio"
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Theoretical and Kinetic Study of the Reactions of Ketones with HO(2) Radicals. Part I: Abstraction Reaction Channels. (2013)This work presents an ab-initio and chemical kinetic study of the reaction mechanisms of hydrogen atom abstraction by the HO2 radical on five ketones: dimethyl, ethyl methyl, n-propyl methyl, iso-propyl methyl and iso-butyl ...