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Electronic couplings for singlet fission: Orbital choice and extrapolation to the complete basis set limit
For the search for promising singlet fission candidates, the calculation of the effective electronic coupling, which is required to estimate the singlet fission rate between the initially excited state (S(0)S(1)) and the multiexcitonic state ((1)TT, two triplets on neighboring molecules, coupled int...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
John Wiley & Sons, Inc.
2020
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7898305/ https://www.ncbi.nlm.nih.gov/pubmed/33616968 http://dx.doi.org/10.1002/jcc.26458 |