Solvent Dependent Nuclear Magnetic Resonance Molecular Parameters Based on a Polarization Consistent Screened Range Separated Hybrid Density Functional Theory Framework.

Begam, Khadiza; Cohen, Lilian; Goobes, Gil; Dunietz, Barry D

Begam, Khadiza; Cohen, Lilian; Goobes, Gil; Dunietz, Barry D.

Afiliação

Begam K; Department of Physics, Kent State University, Kent, Ohio 44242, United States.
Cohen L; Department of Chemistry and Institute for Nanotechnology and Advanced Materials Bar Ilan University, Ramat Gan 5290002, Israel.
Goobes G; Department of Chemistry and Institute for Nanotechnology and Advanced Materials Bar Ilan University, Ramat Gan 5290002, Israel.
Dunietz BD; Department of Chemistry and Biochemistry, Kent State University, Kent, Ohio 44242, United States.

J Chem Theory Comput ; 18(9): 5259-5266, 2022 Sep 13.

Article em En | MEDLINE | ID: mdl-35929782

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Texto completo: 1 Bases de dados: MEDLINE Idioma: En Revista: J Chem Theory Comput Ano de publicação: 2022 Tipo de documento: Article País de afiliação: Estados Unidos

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