New Stress Test for Ring Polymer Molecular Dynamics: Rate Coefficients of the O(
Journal
The journal of physical chemistry. A
ISSN: 1520-5215
Titre abrégé: J Phys Chem A
Pays: United States
ID NLM: 9890903
Informations de publication
Date de publication:
19 Sep 2019
19 Sep 2019
Historique:
pubmed:
29
8
2019
medline:
29
8
2019
entrez:
29
8
2019
Statut:
ppublish
Résumé
In the past decade, ring polymer molecular dynamics (RPMD) has emerged as a very efficient method to determine thermal rate coefficients for a great variety of chemical reactions. This work presents the application of this methodology to study the O(
Identifiants
pubmed: 31461272
doi: 10.1021/acs.jpca.9b06695
doi:
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM