Meeting the Challenge of Magnetic Coupling in a Triply-Bridged Chromium Dimer: Complementary Broken-Symmetry Density Functional Theory and Multireference Density Matrix Renormalization Group Perspectives

[Image: see text] Face-sharing octahedral dinuclear Cr(III) compounds with d(3)–d(3) electronic configurations represent nontrivial examples of electronic complexity, posing particular challenges for theoretical and computational studies. A tris-hydroxy-bridged Cr(III)–Cr(III) system has proven to b...

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Detalles Bibliográficos
Autor principal: Pantazis, Dimitrios A.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2019
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6728064/
https://www.ncbi.nlm.nih.gov/pubmed/30645093
http://dx.doi.org/10.1021/acs.jctc.8b00969

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6728064/
https://www.ncbi.nlm.nih.gov/pubmed/30645093
http://dx.doi.org/10.1021/acs.jctc.8b00969

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