Efficient Acceleration of Reaction Discovery in the
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:
16 Nov 2023
16 Nov 2023
Historique:
pubmed:
7
11
2023
medline:
7
11
2023
entrez:
7
11
2023
Statut:
ppublish
Résumé
Over the years, many computational strategies have been employed to elucidate reaction networks. One of these methods is accelerated molecular dynamics, which can circumvent the expense required in dynamics to find all reactants and products (local minima) and transition states (first-order saddle points) on a potential energy surface (PES) by using fictitious forces that promote reaction events. The
Identifiants
pubmed: 37934692
doi: 10.1021/acs.jpca.3c05484
doi:
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM