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Performance of First-Principles-Based Reaction Class Transition State Theory

, : Performance of First-Principles-Based Reaction Class Transition State Theory. Journal of Physical Chemistry. B 120(8): 1871-1884

Performance of the Reaction Class Transition State Theory (RC-TST) for prediction of rates constants of elementary reactions is examined using data from its previous applications to a number of different reaction classes. The RC-TST theory is taking advantage of the common structure denominator of all reactions in a given family combined with structure activity relationships to provide a rigorous theoretical framework to obtain rate expression of any reaction within a reaction class in a simple and cost-effective manner. This opens the possibility for integrating this methodology with an automated mechanism generator for "on-the-fly" generation of accurate kinetic models of complex reacting systems.


PMID: 26752508

DOI: 10.1021/acs.jpcb.5b09564

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