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Electronic π‐to‐π* Excitations of Rhodamine Dyes Exhibit a Time‐Dependent Kohn–Sham Theory “Cyanine Problem”
The longest‐wavelength π‐to‐π* electronic excitations of rhodamine‐like dyes (RDs) with different group 16 heteroatoms (O, S, Se, Te) have been investigated. Time‐dependent Kohn–Sham theory (TDKST) calculations were compared with coupled‐cluster (CC) and equations‐of‐motion (EOM) CC results for π‐to...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
John Wiley and Sons Inc.
2017
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5474673/ https://www.ncbi.nlm.nih.gov/pubmed/28638771 http://dx.doi.org/10.1002/open.201700046 |