Evaluation of molecular photophysical and photochemical properties using linear response time-dependent density functional theory with classical embedding: Successes and challenges.

Liang, WanZhen; Pei, Zheng; Mao, Yuezhi; Shao, Yihan

Liang, WanZhen; Pei, Zheng; Mao, Yuezhi; Shao, Yihan.

Afiliação

Liang W; State Key Laboratory of Physical Chemistry of Solid Surfaces, Collaborative Innovation Center of Chemistry for Energy Materials, Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, and Department of Chemistry, College of Chemistry and Chemical Engineering, Xiamen University,
Pei Z; State Key Laboratory of Physical Chemistry of Solid Surfaces, Collaborative Innovation Center of Chemistry for Energy Materials, Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, and Department of Chemistry, College of Chemistry and Chemical Engineering, Xiamen University,
Mao Y; Department of Chemistry, Stanford University, Stanford, California 94305, USA.
Shao Y; Department of Chemistry and Biochemistry, University of Oklahoma, Norman, Oklahoma 73019, USA.

J Chem Phys ; 156(21): 210901, 2022 Jun 07.

Article em En | MEDLINE | ID: mdl-35676148

Assuntos

Simulação de Dinâmica Molecular; Teoria Quântica; Teoria da Densidade Funcional

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

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