A general tight-binding based energy decomposition analysis scheme for intermolecular interactions in large molecules.

Xu, Yuan; Zhang, Shu; Lindahl, Erik; Friedman, Ran; Wu, Wei; Su, Peifeng

Xu, Yuan; Zhang, Shu; Lindahl, Erik; Friedman, Ran; Wu, Wei; Su, Peifeng.

Afiliación

Xu Y; The State Key Laboratory of Physical Chemistry of Solid Surfaces, Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, and College of Chemistry and Chemical Engineering, Xiamen University, Xiamen, Fujian 361005, China.
Zhang S; The State Key Laboratory of Physical Chemistry of Solid Surfaces, Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, and College of Chemistry and Chemical Engineering, Xiamen University, Xiamen, Fujian 361005, China.
Lindahl E; Department of Chemistry and Biomedical Sciences, Linnaeus University, 39182 Kalmar, Sweden.
Friedman R; Department of Chemistry and Biomedical Sciences, Linnaeus University, 39182 Kalmar, Sweden.
Wu W; The State Key Laboratory of Physical Chemistry of Solid Surfaces, Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, and College of Chemistry and Chemical Engineering, Xiamen University, Xiamen, Fujian 361005, China.
Su P; The State Key Laboratory of Physical Chemistry of Solid Surfaces, Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, and College of Chemistry and Chemical Engineering, Xiamen University, Xiamen, Fujian 361005, China.

J Chem Phys ; 157(3): 034104, 2022 Jul 21.

Article en En | MEDLINE | ID: mdl-35868936

Asunto(s)

Teoría Cuántica; Fenómenos Físicos; Termodinámica

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Texto completo: 1 Colección: 01-internacional Banco de datos: MEDLINE Asunto principal: Teoría Cuántica Idioma: En Revista: J Chem Phys Año: 2022 Tipo del documento: Article País de afiliación: China

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