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Electronic Structure and d–d Spectrum of Metal–Organic Frameworks with Transition-Metal Ions

[Image: see text] The electronic structure of metal–organic frameworks (MOFs) containing transition metal (TM) ions represents a significant and largely unresolved computational challenge due to limited solutions to the quantitative description of low-energy excitations in open d-shells. These excit...

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Detalles Bibliográficos
Autores principales:	Popov, Ilya, Raenko, Dmitrii, Tchougréeff, Andrei, Besley, Elena
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2023
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10641854/ https://www.ncbi.nlm.nih.gov/pubmed/37969926 http://dx.doi.org/10.1021/acs.jpcc.3c05025

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