Understanding Adsorption of Organics on Pt(111) in the Aqueous Phase: Insights from DFT Based Implicit Solvent and Statistical Thermodynamics Models.

Bramley, Gabriel A; Nguyen, Manh-Thuong; Glezakou, Vassiliki-Alexandra; Rousseau, Roger; Skylaris, Chris-Kriton.

Afiliação

Bramley GA; School of Chemistry, University of Southampton, Southampton SO17 1BJ, U.K.
Nguyen MT; Physical Sciences Division, Pacific Northwest National Laboratory, Richland, Washington 99352, United States.
Glezakou VA; Physical Sciences Division, Pacific Northwest National Laboratory, Richland, Washington 99352, United States.
Rousseau R; Physical Sciences Division, Pacific Northwest National Laboratory, Richland, Washington 99352, United States.
Skylaris CK; School of Chemistry, University of Southampton, Southampton SO17 1BJ, U.K.

J Chem Theory Comput ; 18(3): 1849-1861, 2022 Mar 08.

Article em En | MEDLINE | ID: mdl-35099965

Texto completo: 1 Base de dados: MEDLINE Idioma: En Ano de publicação: 2022 Tipo de documento: Article

Texto completo: 1 Base de dados: MEDLINE Idioma: En Ano de publicação: 2022 Tipo de documento: Article