On the accuracy of density functional theory for iron-sulfur clusters

A simple, yet powerful wave function manipulation method was introduced utilizing a generalized ionic fragment approach that allows for systematic mapping of the wave function space for multispin systems with antiferromagnetic coupling. The use of this method was demonstrated for developing ground s...

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Veröffentlicht in:	Journal of computational chemistry 2006-09, Vol.27 (12), p.1385-1397
Hauptverfasser:	Szilagyi, Robert K., Winslow, Mark A.
Format:	Artikel
Sprache:	eng
Schlagworte:	Chemistry Computer Simulation density functional theory Iron iron-sulfur clusters Iron-Sulfur Proteins - chemistry Models, Molecular Molecular structure Protein Conformation spectroscopic calibration Sulfur Theory
Online-Zugang:	Volltext
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