Assessment of Density Functional Theory in Predicting Interaction Energies between Water and Polycyclic Aromatic Hydrocarbons: from Water on Benzene to Water on Graphene.

Ajala, Adeayo O; Voora, Vamsee; Mardirossian, Narbe; Furche, Filipp; Paesani, Francesco

Ajala, Adeayo O; Voora, Vamsee; Mardirossian, Narbe; Furche, Filipp; Paesani, Francesco.

Afiliação

Ajala AO; Department of Chemistry and Biochemistry , University of California San Diego , La Jolla , California 92093 , United States.
Voora V; Department of Chemistry , University of California Irvine , Irvine , California 92697 , United States.
Mardirossian N; Division of Chemistry and Chemical Engineering , California Institute of Technology , 1200 E. California Boulevard , Pasadena , California 91125 , United States.
Furche F; Department of Chemistry , University of California Irvine , Irvine , California 92697 , United States.
Paesani F; Department of Chemistry and Biochemistry , University of California San Diego , La Jolla , California 92093 , United States.

J Chem Theory Comput ; 15(4): 2359-2374, 2019 Apr 09.

Article em En | MEDLINE | ID: mdl-30860827

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Texto completo: 1 Base de dados: MEDLINE Idioma: En Ano de publicação: 2019 Tipo de documento: Article

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Texto completo: 1 Base de dados: MEDLINE Idioma: En Ano de publicação: 2019 Tipo de documento: Article