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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.
Affiliation
  • 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 in En | MEDLINE | ID: mdl-37792036
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Full text: 1 Collection: 01-internacional Database: MEDLINE Aspects: Determinantes_sociais_saude Language: En Journal: Phys Chem Chem Phys Journal subject: BIOFISICA / QUIMICA Year: 2023 Document type: Article Affiliation country: United States Country of publication: United kingdom
Fulltext
Add to My VHL
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Full text: 1 Collection: 01-internacional Database: MEDLINE Aspects: Determinantes_sociais_saude Language: En Journal: Phys Chem Chem Phys Journal subject: BIOFISICA / QUIMICA Year: 2023 Document type: Article Affiliation country: United States Country of publication: United kingdom