## 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 doubleβzeta HF quantum mechanical level. The first shell coordination number was found to be 7.1, and severa
Classical and QM/MM MD simulations of sodium(I) and potassium(I) ions in aqueous solution
β Scribed by S. Sikander Azam; Zaheer-ul-Haq; M. Qaiser Fatmi
- Publisher
- Elsevier Science
- Year
- 2010
- Tongue
- English
- Weight
- 420 KB
- Volume
- 153
- Category
- Article
- ISSN
- 0167-7322
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