Iron(II) and Iron(III) Spin Crossover: Toward an Optimal Density Functional

Spin crossover (SCO) plays a major role in biochemistry, catalysis, materials, and emerging technologies such as molecular electronics and sensors, and thus accurate prediction and design of SCO systems is of high priority. However, the main tool for this purpose, density functional theory (DFT), is...

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Veröffentlicht in:	The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2018-04, Vol.122 (16), p.4208-4217
Hauptverfasser:	Siig, Oliver S, Kepp, Kasper P
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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