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An Ab Initio Multiple Cloning Method for Non-Adiabatic Excited-State Molecular Dynamics in NWChem.
Song, Huajing; Freixas, Victor M; Fernandez-Alberti, Sebastian; White, Alexander J; Zhang, Yu; Mukamel, Shaul; Govind, Niranjan; Tretiak, Sergei.
Afiliação
  • Song H; Physics and Chemistry of Materials, Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States.
  • Freixas VM; Departamento de Ciencia y Tecnologia, Universidad Nacional de Quilmes/CONICET, B1876BXD, Bernal, Argentina.
  • Fernandez-Alberti S; Departamento de Ciencia y Tecnologia, Universidad Nacional de Quilmes/CONICET, B1876BXD, Bernal, Argentina.
  • White AJ; Physics and Chemistry of Materials, Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States.
  • Zhang Y; Physics and Chemistry of Materials, Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States.
  • Mukamel S; Departments of Chemistry, Physics, and Astronomy, University of California, Irvine, California 92697, United States.
  • Govind N; Physical and Computational Sciences Directorate, Pacific Northwest National Laboratory, Richland, Washington 99352, United States.
  • Tretiak S; Physics and Chemistry of Materials, Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States.
J Chem Theory Comput ; 17(6): 3629-3643, 2021 Jun 08.
Article em En | MEDLINE | ID: mdl-34014085
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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Ano de publicação: 2021 Tipo de documento: Article
Texto completo
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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Ano de publicação: 2021 Tipo de documento: Article