Assessing the Interplay between Functional-Driven and Density-Driven Errors in DFT Models of Water.

Palos, Etienne; Lambros, Eleftherios; Swee, Steven; Hu, Jie; Dasgupta, Saswata; Paesani, Francesco

Palos, Etienne; Lambros, Eleftherios; Swee, Steven; Hu, Jie; Dasgupta, Saswata; Paesani, Francesco.

Afiliação

Palos E; Department of Chemistry and Biochemistry, University of California San Diego, La Jolla, California 92093, United States.
Lambros E; Department of Chemistry and Biochemistry, University of California San Diego, La Jolla, California 92093, United States.
Swee S; Department of Chemistry and Biochemistry, University of California San Diego, La Jolla, California 92093, United States.
Hu J; Department of Chemistry and Biochemistry, University of California San Diego, La Jolla, California 92093, United States.
Dasgupta S; Department of Chemistry and Biochemistry, University of California San Diego, La Jolla, California 92093, United States.
Paesani F; Department of Chemistry and Biochemistry, University of California San Diego, La Jolla, California 92093, United States.

J Chem Theory Comput ; 18(6): 3410-3426, 2022 Jun 14.

Article em En | MEDLINE | ID: mdl-35506889

Assuntos

Simulação de Dinâmica Molecular; Água

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Texto completo: 1 Bases de dados: MEDLINE Assunto principal: Água / Simulação de Dinâmica Molecular Tipo de estudo: Prognostic_studies Idioma: En Revista: J Chem Theory Comput Ano de publicação: 2022 Tipo de documento: Article País de afiliação: Estados Unidos

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