First-Principles Calculation of Water p

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:
02 Jan 2020
Historique:
pubmed: 14 12 2019
medline: 14 12 2019
entrez: 14 12 2019
Statut: ppublish

Résumé

Acid/base chemistry is an intriguing topic that still constitutes a challenge for computational chemistry. While estimating the acid dissociation constant (or p

Identifiants

DOI: 10.1021/acs.jpclett.9b02913 PMID: 31834803
pubmed: 31834803
doi: 10.1021/acs.jpclett.9b02913
doi:

Types de publication

Journal Article

Langues

eng

Sous-ensembles de citation

IM

Pagination

54-59

Auteurs

Ruiyu Wang (R)

Department of Chemistry , Temple University , Philadelphia , Pennsylvania 19122 , United States.
Center for Complex Materials from First-Principles (CCM) , Temple University , 1925 North 12th Street , Philadelphia , Pennsylvania 19122 , United States.
ORCID: 0000-0003-1608-140X

Vincenzo Carnevale (V)

Institute for Computational Molecular Science , Temple University , Philadelphia , Pennsylvania 19122 , United States.
Department of Biology , Temple University , Philadelphia , Pennsylvania 19122 , United States.
ORCID: 0000-0002-1918-8280

Michael L Klein (ML)

Department of Chemistry , Temple University , Philadelphia , Pennsylvania 19122 , United States.
Center for Complex Materials from First-Principles (CCM) , Temple University , 1925 North 12th Street , Philadelphia , Pennsylvania 19122 , United States.
Institute for Computational Molecular Science , Temple University , Philadelphia , Pennsylvania 19122 , United States.

Eric Borguet (E)

Department of Chemistry , Temple University , Philadelphia , Pennsylvania 19122 , United States.
Center for Complex Materials from First-Principles (CCM) , Temple University , 1925 North 12th Street , Philadelphia , Pennsylvania 19122 , United States.
ORCID: 0000-0003-0593-952X

Classifications MeSH