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...

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Detalles Bibliográficos
Autores principales: Zobel, J. Patrick, Kruse, Ayla, Baig, Omar, Lochbrunner, Stefan, Bokarev, Sergey I., Kühn, Oliver, González, Leticia, Bokareva, Olga S.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2023
Materias:
Chemistry
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

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9906774/
https://www.ncbi.nlm.nih.gov/pubmed/36794199
http://dx.doi.org/10.1039/d2sc05839a

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