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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...
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| Veröffentlicht in: | ChemistryOpen |
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| Hauptverfasser: | , , , |
| Format: | Artigo |
| Sprache: | Inglês |
| Veröffentlicht: |
John Wiley and Sons Inc.
2017
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| Schlagworte: | |
| Online Zugang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5474673/ https://ncbi.nlm.nih.gov/pubmed/28638771 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/open.201700046 |
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