On the Interplay between Electronic Structure and Polarizable Force Fields When Calculating Solution-Phase Charge-Transfer Rates.

Han, Jaebeom; Zhang, Pengzhi; Aksu, Huseyin; Maiti, Buddhadev; Sun, Xiang; Geva, Eitan; Dunietz, Barry D; Cheung, Margaret S

Han, Jaebeom; Zhang, Pengzhi; Aksu, Huseyin; Maiti, Buddhadev; Sun, Xiang; Geva, Eitan; Dunietz, Barry D; Cheung, Margaret S.

Afiliación

Han J; Department of Physics, University of Houston, Houston, Texas 77204, United States.
Zhang P; Department of Physics, University of Houston, Houston, Texas 77204, United States.
Aksu H; Department of Chemistry, Kent State University, Kent, Ohio 44242, United States.
Maiti B; Department of Physics, Canakkale Onsekiz Mart University, Çanakkale 17100, Turkey.
Sun X; Department of Chemistry, Kent State University, Kent, Ohio 44242, United States.
Geva E; Division of Arts and Sciences, NYU Shanghai, Shanghai 200122, China.
Dunietz BD; NYU-ECNU Center for Computational Chemistry, NYU Shanghai, Shanghai 200062, China.
Cheung MS; Department of Chemistry, New York University, New York, New York 10003, United States.

J Chem Theory Comput ; 16(10): 6481-6490, 2020 Oct 13.

Article en En | MEDLINE | ID: mdl-32997944

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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: J Chem Theory Comput Año: 2020 Tipo del documento: Article País de afiliación: Estados Unidos Pais de publicación: Estados Unidos

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