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

Artur Ratkiewicz1, Lam K Huynh2,3, Thanh N Truong4

  • 1Chemistry Institute, University of Bialystok , Ciolkowskiego 1K 15-245 Bialystok, Poland.

The Journal of Physical Chemistry. B
|January 12, 2016
PubMed
Summary

Reaction Class Transition State Theory (RC-TST) accurately predicts rate constants for elementary reactions. This cost-effective method integrates with automated generators for complex kinetic models.

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