Gold(I) in Liquid Ammonia: Ab Initio QM/MM Molecular Dynamics Simulation
β Scribed by Armunanto, Ria; Schwenk, Christian F.; Rode, Bernd M.
- Book ID
- 121879574
- Publisher
- American Chemical Society
- Year
- 2004
- Tongue
- English
- Weight
- 39 KB
- Volume
- 126
- Category
- Article
- ISSN
- 0002-7863
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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