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Showing 1 to 1 of 1 for “"a b initio"”.
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Thermochemistry and kinetics in pyrolysis and oxidation of oxygenated chlorocarbons and chlorinated aromatics
… species, and products are determined by ab initio or density functional theory when no literature are available, or from a modified group additivity. Highpressure limit rate constants are also calculated by ab initio or density functional theory or in some cases, or are estimated based on …