Molecular polarizabilities as fingerprints of perturbations to water by ions and confinement.


Journal

The Journal of chemical physics
ISSN: 1089-7690
Titre abrégé: J Chem Phys
Pays: United States
ID NLM: 0375360

Informations de publication

Date de publication:
31 Mar 2020
Historique:
entrez: 4 4 2020
pubmed: 4 4 2020
medline: 4 4 2020
Statut: ppublish

Résumé

Perturbations to water, both by ions and confining media, have been the focus of numerous experimental and theoretical studies. Yet, several open questions remain, including the extent to which such perturbations modify the structural and dielectric properties of the liquid. Here, we present a first-principles molecular dynamics study of alkali cations in water (Li

Identifiants

pubmed: 32241147
doi: 10.1063/1.5143317
doi:

Types de publication

Journal Article

Langues

eng

Sous-ensembles de citation

IM

Pagination

124501

Auteurs

Viktor Rozsa (V)

Pritzker School of Molecular Engineering, The University of Chicago, Chicago, Illinois 60637, USA.

Tuan Anh Pham (TA)

Quantum Simulations Group and Laboratory for Energy Applications for the Future (LEAF), Lawrence Livermore National Laboratory, Livermore, California 94551, USA.

Giulia Galli (G)

Pritzker School of Molecular Engineering, The University of Chicago, Chicago, Illinois 60637, USA.

Classifications MeSH