A study of aqueous solutions of lanthanide ions by molecular dynamics simulation with ab initio effective pair potentials
β Scribed by Floris, Franca Maria; Tani, Alessandro
- Book ID
- 126250612
- Publisher
- American Institute of Physics
- Year
- 2001
- Tongue
- English
- Weight
- 722 KB
- Volume
- 115
- Category
- Article
- ISSN
- 0021-9606
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
## 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
## Abstract The hydration structure of Cr^2+^ has been studied using molecular dynamics (MD) simulations including threeβbody corrections and combined __ab initio__ quantum mechanical/molecular mechanical (QM/MM) MD simulations at the HartreeβFock level. The structural properties are determined in