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Tight-binding models and density-functional theory

✍ Scribed by Foulkes, W. Matthew C.; Haydock, Roger

Book ID
125482352
Publisher
The American Physical Society
Year
1989
Tongue
English
Weight
802 KB
Volume
39
Category
Article
ISSN
1098-0121

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The treatment of solvation by a generali
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✍ Li Xie; Haiyan Liu 📂 Article 📅 2002 🏛 John Wiley and Sons 🌐 English ⚖ 232 KB 👁 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