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Showing 1 to 2 of 2 for “"VTST"”.
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Kinetic Studies of Hydroxyl and Hydrogen Atom Reactions
… constants of OH + chloroethylenes reactions. VTST calculations indicate that, except the reaction of OH + C2Cl4, these reactions present a complex behavior. For OH + C2Cl4, conventional TST calculation shows a simple positive temperature-dependence behavior.
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Predictive kinetic modeling of low-temperature hydrocarbon oxidation
… are obtained using DFT/WFT methods coupled with VTST/SCT calculations and multi-structural partition functions (QMs-T). Solvent effects are included using continuum dielectric solvation models and the predicted rate coefficients found to be in excellent agreement with experiment lending …