Nonadiabatic Dynamics of Polaron Hopping and Coupling with Water on Reduced TiO
Journal
The journal of physical chemistry letters
ISSN: 1948-7185
Titre abrégé: J Phys Chem Lett
Pays: United States
ID NLM: 101526034
Informations de publication
Date de publication:
27 Jan 2022
27 Jan 2022
Historique:
pubmed:
20
1
2022
medline:
20
1
2022
entrez:
19
1
2022
Statut:
ppublish
Résumé
By interplay between first-principles molecular dynamics and nonadiabatic molecular dynamics simulations based on the decoherence-induced surface-hopping approach, we investigate and quantify the mechanisms through which different electron polaron hopping regimes in the reduced anatase TiO
Identifiants
pubmed: 35045256
doi: 10.1021/acs.jpclett.1c04231
doi:
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM