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Erbium(III) in Aqueous Solution: An Ab Initio Molecular Dynamics Study

✍ Scribed by Canaval, Lorenz R.; Sakwarathorn, Theerathad; Rode, Bernd M.; Messner, Christoph B.; Lutz, Oliver M. D.; Bonn, Günther K.

Book ID: 121425715
Publisher: American Chemical Society
Year: 2013
Tongue: English
Weight: 955 KB
Volume: 117
Category: Article
ISSN: 0022-3654
DOI: 10.1021/jp410284z

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## Abstract Structural and dynamical properties of the Cr(III) ion in aqueous solution have been investigated using a combined __ab initio__ quantum mechanical/molecular mechanical (QM/MM) molecular dynamics simulation. The hydration structure of Cr(III) was determined in terms of radial distributi