The Development of a Classical Force Field To Determine the Selectivity of an Aqueous Fe(3+)-EDA Complex for TcO4(-) and SO4(2.)

A classical force field has been developed in order to investigate the selective exchange of oxyanions (TcO4(-) vs SO4(2-)) with other ligands (H2O, Cl(-)) to an aqueous Fe(3+)-ethylenediamine (EDA) complex. Potentials of mean force for a range of exchange reactions were generated using umbrella sam...

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Veröffentlicht in:	Journal of chemical theory and computation 2014-08, Vol.10 (8), p.3345-3353
Hauptverfasser:	Williams, Christopher D, Burton, Neil A, Travis, Karl P, Harding, John H
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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