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

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Authors: Gwenhaël Duplaix-Rata; Boris Le Guennic; Grégoire David

Journal title: Physical Chemistry Chemical Physics

Journal number: 1

Journal publisher: Royal Society of chemistry

Published year: 2023

DOI identifier: 10.1039/d3cp00697b

ISSN: 1463-9084