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Identification of Unknown Inverted Singlet–Triplet Cores by High-Throughput Virtual Screening

[Image: see text] Molecules where the energy of the lowest excited singlet state is found below the energy of the lowest triplet state (inverted singlet–triplet molecules) are extremely rare. It is particularly challenging to discover new ones through virtual screening because the required wavefunct...

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Detalles Bibliográficos
Autores principales: Omar, Ömer H., Xie, Xiaoyu, Troisi, Alessandro, Padula, Daniele
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10510316/
https://www.ncbi.nlm.nih.gov/pubmed/37639703
http://dx.doi.org/10.1021/jacs.3c05452