title: Performance of First-Principles-Based Reaction Class Transition State Theory.
abstract: 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.
authors.affiliation: Chemistry Institute, University of Bialystok , Ciolkowskiego 1K 15-245 Bialystok, Poland.
authors.forename: Artur
authors.initials: A
authors.lastname: Ratkiewicz
authors.affiliation: Institute for Computational Science and Technology at Ho Chi Minh City , Tan Chanh Hiep Ward, District 12, Ho Chi Minh City, Vietnam.|International University, VNU-HCMC , Thu Duc District, Ho Chi Minh City, Vietnam.
authors.forename: Lam K
authors.initials: LK
authors.lastname: Huynh
authors.affiliation: Henry Eyring Center for Theoretical Chemistry, Department of Chemistry, University of Utah , 315 South 1400 East, Room 2020, Salt Lake City, Utah 84112, United States.
authors.forename: Thanh N
authors.initials: TN
authors.lastname: Truong