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A Class IV Charge Model for Boron Based on Hybrid Density Functional Theory.

✍ Scribed by Joseph M. Brom; Brian J. Schmitz; Jason D. Thompson; Christopher J. Cramer; Donald G. Truhlar

Publisher
John Wiley and Sons
Year
2003
Weight
50 KB
Volume
34
Category
Article
ISSN
0931-7597

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## 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