Role of Dielectric Screening in Calculating Excited States of Solvated Azobenzene: A Benchmark Study Comparing Quantum Embedding and Polarizable Continuum Model for Representing the Solvent.

Chakravarty, Chandrima; Aksu, Huseyin; Martinez B, Jessica A; Ramos, Pablo; Pavanello, Michele; Dunietz, Barry D

Chakravarty, Chandrima; Aksu, Huseyin; Martinez B, Jessica A; Ramos, Pablo; Pavanello, Michele; Dunietz, Barry D.

Chakravarty C; Department of Chemistry and Biochemistry, Kent State University, Kent, Ohio 44242, United States.
Aksu H; Department of Chemistry and Biochemistry, Kent State University, Kent, Ohio 44242, United States.
Martinez B JA; Computational Physics Laboratory, Department of Physics, Pamukkale University, 20010 Denizli, Turkey.
Ramos P; Department of Chemistry, Rutgers University, Newark, New Jersey 07102, United States.
Pavanello M; Department of Chemistry, Rutgers University, Newark, New Jersey 07102, United States.
Dunietz BD; Department of Chemistry, Rutgers University, Newark, New Jersey 07102, United States.

J Phys Chem Lett ; 13(22): 4849-4855, 2022 Jun 09.

Article en En | MEDLINE | ID: mdl-35617015

Asunto(s)

Compuestos Azo; Benchmarking; Solventes

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Texto completo: 1 Banco de datos: MEDLINE Asunto principal: Compuestos Azo / Benchmarking Tipo de estudio: Diagnostic_studies / Prognostic_studies / Screening_studies Idioma: En Año: 2022 Tipo del documento: Article

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