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
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

Pagination

9580-9589

Auteurs

Alexander M Chang (AM)

Department of Chemistry and The PULSE Institute, Stanford University, Stanford, California 94305, United States.
SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, California 94025, United States.

Jan Meisner (J)

Department of Chemistry, Heinrich-Heine-Universität Düsseldorf, Düsseldorf 40225, Germany.

Rui Xu (R)

Department of Chemistry and The PULSE Institute, Stanford University, Stanford, California 94305, United States.
SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, California 94025, United States.

Todd J Martínez (TJ)

Department of Chemistry and The PULSE Institute, Stanford University, Stanford, California 94305, United States.
SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, California 94025, United States.

Classifications MeSH