Generalized Ab Initio Nonadiabatic Dynamics Simulation Methods from Molecular to Extended Systems.

Xie, Bin-Bin; Jia, Pei-Ke; Wang, Ke-Xin; Chen, Wen-Kai; Liu, Xiang-Yang; Cui, Ganglong

Xie, Bin-Bin; Jia, Pei-Ke; Wang, Ke-Xin; Chen, Wen-Kai; Liu, Xiang-Yang; Cui, Ganglong.

Afiliação

Xie BB; Hangzhou Institute of Advanced Studies, Zhejiang Normal University, 1108 Gengwen Road, Hangzhou 311231, Zhejiang, P. R. China.
Jia PK; Hangzhou Institute of Advanced Studies, Zhejiang Normal University, 1108 Gengwen Road, Hangzhou 311231, Zhejiang, P. R. China.
Wang KX; Hangzhou Institute of Advanced Studies, Zhejiang Normal University, 1108 Gengwen Road, Hangzhou 311231, Zhejiang, P. R. China.
Chen WK; Key Laboratory of Theoretical and Computational Photochemistry, Ministry of Education College of Chemistry, Beijing Normal University, Beijing 100875, P. R. China.
Liu XY; College of Chemistry and Material Science, Sichuan Normal University, Chengdu 610068, Sichuan, P. R. China.
Cui G; Key Laboratory of Theoretical and Computational Photochemistry, Ministry of Education College of Chemistry, Beijing Normal University, Beijing 100875, P. R. China.

J Phys Chem A ; 126(11): 1789-1804, 2022 Mar 24.

Article em En | MEDLINE | ID: mdl-35266391

Assuntos

Simulação de Dinâmica Molecular; Teoria Quântica; Transferência de Energia

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Texto completo: 1 Base de dados: MEDLINE Assunto principal: Teoria Quântica / Simulação de Dinâmica Molecular Idioma: En Ano de publicação: 2022 Tipo de documento: Article

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