Multireference calculations on bond dissociation and biradical polycyclic aromatic hydrocarbons as guidance for fractional occupation number weighted density analysis in DFT calculations.
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| Title: | Multireference calculations on bond dissociation and biradical polycyclic aromatic hydrocarbons as guidance for fractional occupation number weighted density analysis in DFT calculations. |
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| Authors: | Carvalho, Jhonatas R.1 (AUTHOR), Nieman, Reed1 (AUTHOR), Kertesz, Miklos2 (AUTHOR), Aquino, Adelia J. A.3 (AUTHOR), Hansen, Andreas4 (AUTHOR) hansen@thch.uni-bonn.de, Lischka, Hans1 (AUTHOR) Hans.Lischka@ttu.edu |
| Source: | Theoretical Chemistry Accounts: Theory, Computation, & Modeling. Oct2024, Vol. 143 Issue 10, p1-12. 12p. |
| Database: | Academic Search Ultimate |
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| Header | DbId: asn DbLabel: Academic Search Ultimate An: 180768410 AccessLevel: 2 PubType: Academic Journal PubTypeId: academicJournal PreciseRelevancyScore: 0 |
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| PLink | https://search.ebscohost.com/login.aspx?direct=true&site=eds-live&db=asn&AN=180768410 |
| RecordInfo | BibRecord: BibEntity: Identifiers: – Type: doi Value: 10.1007/s00214-024-03143-8 Languages: – Code: eng Text: English PhysicalDescription: Pagination: PageCount: 12 StartPage: 1 Titles: – TitleFull: Multireference calculations on bond dissociation and biradical polycyclic aromatic hydrocarbons as guidance for fractional occupation number weighted density analysis in DFT calculations. Type: main BibRelationships: HasContributorRelationships: – PersonEntity: Name: NameFull: Carvalho, Jhonatas R. – PersonEntity: Name: NameFull: Nieman, Reed – PersonEntity: Name: NameFull: Kertesz, Miklos – PersonEntity: Name: NameFull: Aquino, Adelia J. A. – PersonEntity: Name: NameFull: Hansen, Andreas – PersonEntity: Name: NameFull: Lischka, Hans IsPartOfRelationships: – BibEntity: Dates: – D: 01 M: 10 Text: Oct2024 Type: published Y: 2024 Identifiers: – Type: issn-print Value: 1432881X Numbering: – Type: volume Value: 143 – Type: issue Value: 10 Titles: – TitleFull: Theoretical Chemistry Accounts: Theory, Computation, & Modeling Type: main |
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