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The importance of finite temperature and vibrational sampling in the absorption spectrum of a nitro-functionalized Ru(ii) water oxidation catalyst
Consideration of finite temperature and vibrational motion can be an essential component for accurate simulations of absorption spectra. Here we use finite-temperature Wigner phase-space sampling to investigate the intense absorption of the water oxidation catalyst Ru(dppip-NO(2)) in the visible (vi...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
The Royal Society of Chemistry
2021
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8371993/ https://www.ncbi.nlm.nih.gov/pubmed/34378587 http://dx.doi.org/10.1039/d1cp02748d |