Structural, electronic, and dynamical properties of liquid water by ab initio molecular dynamics based on SCAN functional within the canonical ensemble.

Zheng, Lixin; Chen, Mohan; Sun, Zhaoru; Ko, Hsin-Yu; Santra, Biswajit; Dhuvad, Pratikkumar; Wu, Xifan

Zheng, Lixin; Chen, Mohan; Sun, Zhaoru; Ko, Hsin-Yu; Santra, Biswajit; Dhuvad, Pratikkumar; Wu, Xifan.

Afiliação

Zheng L; Department of Physics, Temple University, Philadelphia, Pennsylvania 19122, USA.
Chen M; Department of Physics, Temple University, Philadelphia, Pennsylvania 19122, USA.
Sun Z; Department of Physics, Temple University, Philadelphia, Pennsylvania 19122, USA.
Ko HY; Department of Chemistry, Princeton University, Princeton, New Jersey 08544, USA.
Santra B; Department of Chemistry, Princeton University, Princeton, New Jersey 08544, USA.
Dhuvad P; Department of Physics, Temple University, Philadelphia, Pennsylvania 19122, USA.
Wu X; Department of Physics, Temple University, Philadelphia, Pennsylvania 19122, USA.

J Chem Phys ; 148(16): 164505, 2018 Apr 28.

Article em En | MEDLINE | ID: mdl-29716217

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Revista: J Chem Phys Ano de publicação: 2018 Tipo de documento: Article País de afiliação: Estados Unidos País de publicação: Estados Unidos

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