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Can range-separated functionals be optimally tuned to predict spectra and excited state dynamics in photoactive iron complexes?
Density functional theory is an efficient computational tool to investigate photophysical and photochemical processes in transition metal complexes, giving invaluable assistance in interpreting spectroscopic and catalytic experiments. Optimally tuned range-separated functionals are particularly prom...
| Autores principales: | , , , , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
The Royal Society of Chemistry
2023
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9906774/ https://www.ncbi.nlm.nih.gov/pubmed/36794199 http://dx.doi.org/10.1039/d2sc05839a |