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Extrapolation of the Born model to solvated point charges in ammonia and water

✍ Scribed by Bucher, Manfred

Book ID
120550289
Publisher
American Chemical Society
Year
1991
Tongue
English
Weight
373 KB
Volume
95
Category
Article
ISSN
0022-3654

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The treatment of solvation by a generali
The treatment of solvation by a generalized Born model and a self-consistent charge-density functional theory-based tight-binding method
✍ Li Xie; Haiyan Liu πŸ“‚ Article πŸ“… 2002 πŸ› John Wiley and Sons 🌐 English βš– 232 KB πŸ‘ 2 views

## Abstract We present a model to calculate the free energies of solvation of small organic compounds as well as large biomolecules. This model is based on a generalized Born (GB) model and a self‐consistent charge‐density functional theory‐based tight‐binding (SCC‐DFTB) method with the nonelectros