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Catalyzed β scission of a carbenium ion III — Scission observed in ab initio molecular dynamics simulations

✍ Scribed by Berner, Greg M.; East, Allan L. L.

Book ID
120421019
Publisher
NRC Research Press
Year
2009
Tongue
French
Weight
482 KB
Volume
87
Category
Article
ISSN
0008-4042

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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