Ab initio molecular dynamics simulation of hydration and ion-exchange processes in low Al-zeolites
✍ Scribed by Ľ Benco; T Demuth; J Hafner; F Hutschka
- Publisher
- Elsevier Science
- Year
- 2001
- Tongue
- English
- Weight
- 485 KB
- Volume
- 42
- Category
- Article
- ISSN
- 1387-1811
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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
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