Evolution of the atomic valence observed by the reaction fragility spectra on the reaction path.
Hellmann–Feynman force
IRC reaction path
Reaction force
Reaction force constant
Reaction fragility spectrum
Journal
Journal of molecular modeling
ISSN: 0948-5023
Titre abrégé: J Mol Model
Pays: Germany
ID NLM: 9806569
Informations de publication
Date de publication:
26 Apr 2019
26 Apr 2019
Historique:
received:
04
12
2018
accepted:
04
04
2019
entrez:
28
4
2019
pubmed:
28
4
2019
medline:
28
4
2019
Statut:
epublish
Résumé
The computational fragility spectra of atoms on the reaction path are presented for a selection of canonical processes represented by an amino group rotation around the (X)HC-NH(Y) bond (X = O, S; Y=H, CH
Identifiants
pubmed: 31028500
doi: 10.1007/s00894-019-4029-0
pii: 10.1007/s00894-019-4029-0
doi:
Types de publication
Journal Article
Langues
eng
Pagination
134Subventions
Organisme : Ministry of Education and Science
ID : 0401/0121/18
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