## Abstract A combined __ab initio__ quantum mechanical/molecular mechanical (QM/MM) molecular dynamics simulation has been performed to investigate solvation structure and dynamics of NH in water. The most interesting region, the sphere includes an ammonium ion and its first hydration shell, was t
β¦ LIBER β¦
The hydration structures of F??? and Cl??? investigated by ab initio QM/MM molecular dynamics simulations
β Scribed by Tongraar, Anan; Michael Rode, Bernd
- Book ID
- 121218683
- Publisher
- Royal Society of Chemistry
- Year
- 2003
- Tongue
- English
- Weight
- 308 KB
- Volume
- 5
- Category
- Article
- ISSN
- 1463-9076
- DOI
- 10.1039/B209240A
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