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Atomic Group Decomposition of Charge Transfer Excitation Global Indexes

[Image: see text] A model for decomposing the Le Bahers, Adamo, and Ciofini Charge Transfer (CT) Excitations global indexes (J. Chem. Theory Comput.2011, 7, 2498−250626606624) into molecular subdomains contributions is presented and a software, DOCTRINE (atomic group Decomposition Of the Charge TRan...

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Detalles Bibliográficos
Autores principales:	Gatti, Carlo, Danten, Yann, Frayret, Christine
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2022
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9483980/ https://www.ncbi.nlm.nih.gov/pubmed/36053727 http://dx.doi.org/10.1021/acs.jpca.2c04607

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