New Gradient Correction Scheme for Electronically Nonadiabatic Dynamics Involving Multiple Spin States.

Shu, Yinan; Zhang, Linyao; Wu, Dihua; Chen, Xiye; Sun, Shaozeng; Truhlar, Donald G

Shu, Yinan; Zhang, Linyao; Wu, Dihua; Chen, Xiye; Sun, Shaozeng; Truhlar, Donald G.

Afiliação

Shu Y; Department of Chemistry and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States.
Zhang L; School of Energy Science and Engineering, Harbin Institute of Technology, Harbin 150001, P. R. China.
Wu D; Department of Chemistry and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States.
Chen X; School of Energy Science and Engineering, Harbin Institute of Technology, Harbin 150001, P. R. China.
Sun S; School of Energy Science and Engineering, Harbin Institute of Technology, Harbin 150001, P. R. China.
Truhlar DG; Department of Chemistry and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States.

J Chem Theory Comput ; 19(9): 2419-2429, 2023 May 09.

Article em En | MEDLINE | ID: mdl-37079755

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Revista: J Chem Theory Comput Ano de publicação: 2023 Tipo de documento: Article País de afiliação: Estados Unidos

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