In silico prediction of annihilators for triplet–triplet annihilation upconversion via auxiliary-field quantum Monte Carlo

The energy of the lowest-lying triplet state (T1) relative to the ground and first-excited singlet states (S0, S1) plays a critical role in optical multiexcitonic processes of organic chromophores. Focusing on triplet–triplet annihilation (TTA) upconversion, the S0 to T1 energy gap, known as the tri...

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Detalles Bibliográficos
Autores principales: Weber, John L., Churchill, Emily M., Jockusch, Steffen, Arthur, Evan J., Pun, Andrew B., Zhang, Shiwei, Friesner, Richard A., Campos, Luis M., Reichman, David R., Shee, James
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2020
Materias:
Chemistry
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8179011/
https://www.ncbi.nlm.nih.gov/pubmed/34163873
http://dx.doi.org/10.1039/d0sc03381b

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