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Be(ii) in aqueous solution?an extended ab initio QM/MM MD study

✍ Scribed by D?Incal, Alessandro; Hofer, Thomas S.; Randolf, Bernhard R.; Rode, Bernd M.


Book ID
121245126
Publisher
Royal Society of Chemistry
Year
2006
Tongue
English
Weight
754 KB
Volume
8
Category
Article
ISSN
1463-9076

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Structure-breaking effects of solvated R
✍ Thomas S. Hofer; Bernhard R. Randolf; Bernd M. Rode πŸ“‚ Article πŸ“… 2005 πŸ› John Wiley and Sons 🌐 English βš– 198 KB πŸ‘ 1 views

## Abstract Structural properties of the hydrated Rb(I) ion have been investigated by __ab initio__ quantum mechanical/molecular mechanical (QM/MM) molecular dynamics (MD) simulations at the double‐zeta HF quantum mechanical level. The first shell coordination number was found to be 7.1, and severa