Pseudospectral implementations of long-range corrected density functional theory.

Cao, Yixiang; Halls, Mathew D; Vadicherla, Tati Reddy; Friesner, Richard A

Cao, Yixiang; Halls, Mathew D; Vadicherla, Tati Reddy; Friesner, Richard A.

Afiliação

Cao Y; Schrödinger Inc., New York, New York, USA.
Halls MD; Schrödinger Inc., San Diego, California, USA.
Vadicherla TR; D. E. Shaw India Private Limited, Hyderabad, India.
Friesner RA; Department of Chemistry, Columbia University, New York, New York, USA.

J Comput Chem ; 42(29): 2089-2102, 2021 Nov 05.

Article em En | MEDLINE | ID: mdl-34415620

Palavras-chave

PS-LRC; TDA; TDDFT; barrier height; charge transfer number; charge-transfer excitation energy; electron coupling; excitation energy; interaction energy; nonlinear optical property; pseudospectral

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Texto completo: 1 Base de dados: MEDLINE Idioma: En Ano de publicação: 2021 Tipo de documento: Article

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Texto completo: 1 Base de dados: MEDLINE Idioma: En Ano de publicação: 2021 Tipo de documento: Article