Revised M06-L functional for improved accuracy on chemical reaction barrier heights, noncovalent interactions, and solid-state physics.

Wang, Ying; Jin, Xinsheng; Yu, Haoyu S; Truhlar, Donald G; He, Xiao

Wang, Ying; Jin, Xinsheng; Yu, Haoyu S; Truhlar, Donald G; He, Xiao.

Afiliação

Wang Y; School of Chemistry and Molecular Engineering, State Key Laboratory of Precision Spectroscopy, East China Normal University, Shanghai 200062, China.
Jin X; School of Chemistry and Molecular Engineering, State Key Laboratory of Precision Spectroscopy, East China Normal University, Shanghai 200062, China.
Yu HS; Chemical Theory Center, Department of Chemistry, University of Minnesota, Minneapolis, MN 55455-043.
Truhlar DG; Nanoporous Materials Genome Center, Department of Chemistry, University of Minnesota, Minneapolis, MN 55455-043.
He X; Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, MN 55455-0431.

Proc Natl Acad Sci U S A ; 114(32): 8487-8492, 2017 08 08.

Article em En | MEDLINE | ID: mdl-28739954

Palavras-chave

Kohn−Sham density functional theory; chemical energetics; chemical structures; molecular thermochemistry; solid-state physics

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Tipo de estudo: Prognostic_studies Idioma: En Revista: Proc Natl Acad Sci U S A Ano de publicação: 2017 Tipo de documento: Article País de afiliação: China

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