Toward a Quantitative Assessment of Electronic Transitions’ Charge-Transfer Character

We hereby report studies devoted to a topological descriptor of photoinduced electronic charge density variation. Our novel index, symbolized as ϕ S , consists in the detachment and attachment densities overlap, where the detachment density physically depicts the electron density removed from the gr...

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Veröffentlicht in:	Journal of chemical theory and computation 2014-09, Vol.10 (9), p.3896-3905
Hauptverfasser:	Etienne, Thibaud, Assfeld, Xavier, Monari, Antonio
Format:	Artikel
Sprache:	eng
Schlagworte:	Chemical Sciences
Online-Zugang:	Volltext
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