title: Chemical Reaction Rate Coefficients from Ring Polymer Molecular Dynamics: Theory and Practical Applications.
abstract: This Feature Article presents an overview of the current status of ring polymer molecular dynamics (RPMD) rate theory. We first analyze the RPMD approach and its connection to quantum transition-state theory. We then focus on its practical applications to prototypical chemical reactions in the gas phase, which demonstrate how accurate and reliable RPMD is for calculating thermal chemical reaction rate coefficients in multifarious cases. This review serves as an important checkpoint in RPMD rate theory development, which shows that RPMD is shifting from being just one of recent novel ideas to a well-established and validated alternative to conventional techniques for calculating thermal chemical rate coefficients. We also hope it will motivate further applications of RPMD to various chemical reactions.
authors.affiliation: Computation-based Science and Technology Research Center, Cyprus Institute , 20 Kavafi Street, Nicosia 2121, Cyprus.|Department of Chemical Engineering, Massachusetts Institute of Technology , Cambridge, Massachusetts 02139, United States.
authors.forename: Yury V
authors.initials: YV
authors.lastname: Suleimanov
authors.affiliation: Departamento de Química Física I, Facultad de CC. Químicas, Universidad Complutense de Madrid , 28040 Madrid, Spain.
authors.forename: F Javier
authors.initials: FJ
authors.lastname: Aoiz
authors.affiliation: Department of Chemistry and Chemical Biology, University of New Mexico , Albuquerque, New Mexico 87131, United States.
authors.forename: Hua
authors.initials: H
authors.lastname: Guo