A Joint Venture of Ab Initio Molecular Dynamics, Coupled Cluster Electronic Structure Methods, and Liquid-State Theory to Compute Accurate Isotropic Hyperfine Constants of Nitroxide Probes in Water.
Journal
Journal of chemical theory and computation
ISSN: 1549-9626
Titre abrégé: J Chem Theory Comput
Pays: United States
ID NLM: 101232704
Informations de publication
Date de publication:
12 Oct 2021
12 Oct 2021
Historique:
pubmed:
14
9
2021
medline:
14
9
2021
entrez:
13
9
2021
Statut:
ppublish
Résumé
The isotropic hyperfine coupling constant (HFCC,
Identifiants
pubmed: 34516119
doi: 10.1021/acs.jctc.1c00582
pmc: PMC8515807
doi:
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Pagination
6366-6386Références
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