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Royal Society of Chemistry, Physical Chemistry Chemical Physics, 20(25), p. 14170-14178, 2023

DOI: 10.1039/d3cp00697b

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Revisiting magnetic exchange couplings in heterodinuclear complexes through the decomposition method in KS-DFT

Journal article published in 2023 by Gwenhaël Duplaix-Rata, Boris Le Guennic ORCID, Grégoire David ORCID
This paper was not found in any repository, but could be made available legally by the author.
This paper was not found in any repository, but could be made available legally by the author.

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Abstract

Magnetic exchange coupling in heterodinuclear complexes is studied with the decomposition method in KS-DFT, allowing a deep understanding of the underlying physical mechanism as well as providing a numerical values to the orbital analysis.