Parallel Implementation of Semiclassical Transition State Theory
Author:
Affiliation:
1. Dipartimento di Chimica, Università degli Studi di Milano, via C. Golgi 19, 20133 Milano, Italy
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.8b01286
Reference73 articles.
1. “Direct” and “Correct” Calculation of Canonical and Microcanonical Rate Constants for Chemical Reactions
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3. The reactive flux correlation function for collinear reactions H + H2, Cl + HCl and F + H2
4. Thermal rate constant calculation using flux–flux autocorrelation functions: Application to Cl+H2→HCl+H reaction
5. On the “direct” calculation of thermal rate constants. II. The flux-flux autocorrelation function with absorbing potentials, with application to the O+HCl→OH+Cl reaction
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