Polyradical character assessment using multireference calculations and comparison with density-functional derived fractional occupation number weighted density analysis.

Nieman, Reed; Carvalho, Jhonatas R; Jayee, Bhumika; Hansen, Andreas; Aquino, Adelia J A; Kertesz, Miklos; Lischka, Hans

Nieman, Reed; Carvalho, Jhonatas R; Jayee, Bhumika; Hansen, Andreas; Aquino, Adelia J A; Kertesz, Miklos; Lischka, Hans.

Afiliação

Nieman R; Department of Chemistry and Biochemistry, Texas Tech University, Lubbock, TX 79409-1061, USA. Hans.Lischka@ttu.edu.
Carvalho JR; Department of Chemistry and Biochemistry, Texas Tech University, Lubbock, TX 79409-1061, USA. Hans.Lischka@ttu.edu.
Jayee B; Department of Chemistry and Biochemistry, Texas Tech University, Lubbock, TX 79409-1061, USA. Hans.Lischka@ttu.edu.
Hansen A; Mulliken Center for Theoretical Chemistry, Universität Bonn, D-53115, Germany.
Aquino AJA; Department of Mechanical Engineering, Texas Tech University, Lubbock, TX 79409-1061, USA.
Kertesz M; Chemistry Department and Institute of Soft Matter, Georgetown University, Washington, District of Columbia 20057-1227, USA.
Lischka H; Department of Chemistry and Biochemistry, Texas Tech University, Lubbock, TX 79409-1061, USA. Hans.Lischka@ttu.edu.

Phys Chem Chem Phys ; 25(40): 27380-27393, 2023 Oct 18.

Article em En | MEDLINE | ID: mdl-37792036

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Texto completo: 1 Base de dados: MEDLINE Idioma: En Ano de publicação: 2023 Tipo de documento: Article