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Role of Spin Polarization and Dynamic Correlation in Singlet–Triplet Gap Inversion of Heptazine Derivatives

[Image: see text] The new generation of proposed light-emitting molecules for organic light-emitting diodes (OLEDs) has raised considerable research interest due to its exceptional feature—a negative singlet–triplet (ST) gap violating Hund’s multiplicity rule in the excited S(1) and T(1) states. We...

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Detalles Bibliográficos
Autores principales:	Drwal, Daria, Matousek, Mikulas, Golub, Pavlo, Tucholska, Aleksandra, Hapka, Michał, Brabec, Jiri, Veis, Libor, Pernal, Katarzyna
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2023
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10653106/ https://www.ncbi.nlm.nih.gov/pubmed/37864544 http://dx.doi.org/10.1021/acs.jctc.3c00781

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