## Abstract The __ab initio__ quantum mechanical charge field molecular dynamics (QMCF MD) formalism was applied to simulate the bicarbonate ion, HCO~3~^β^, in aqueous solution. The difference in coordination numbers obtained by summation over atoms (6.6) and for the solventβaccessible surface (5.4
Al(III) Hydration Revisited. An ab Initio Quantum Mechanical Charge Field Molecular Dynamics Study
β Scribed by Hofer, Thomas S.; Randolf, Bernhard R.; Rode, Bernd M.
- Book ID
- 118116083
- Publisher
- American Chemical Society
- Year
- 2008
- Tongue
- English
- Weight
- 502 KB
- Volume
- 112
- Category
- Article
- ISSN
- 0022-3654
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