A Self-Consistent Charge Density-Functional Based Tight-Binding Scheme for Large Biomolecules
✍ Scribed by M. Elstner; Th. Frauenheim; E. Kaxiras; G. Seifert; S. Suhai
- Publisher
- John Wiley and Sons
- Year
- 2000
- Tongue
- English
- Weight
- 304 KB
- Volume
- 217
- Category
- Article
- ISSN
- 0370-1972
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
## Abstract We present a detailed study of harmonic vibrational frequencies obtained with the self‐consistent charge density functional tight‐binding (SCC‐DFTB) method. Our testing set comprises 66 molecules and 1304 distinct vibrational modes. Harmonic vibrational frequencies are computed using an
## 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