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The SCC-DFTB method and its application to biological systems

✍ Scribed by M. Elstner

Publisher
Springer
Year
2005
Tongue
English
Weight
166 KB
Volume
116
Category
Article
ISSN
1432-2234

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Modeling zinc in biomolecules with the s
Modeling zinc in biomolecules with the self consistent charge-density functional tight binding (SCC-DFTB) method: Applications to structural and energetic analysis
✍ Marcus Elstner; Qiang Cui; Petra Munih; Efthimios Kaxiras; Thomas Frauenheim; Ma πŸ“‚ Article πŸ“… 2003 πŸ› John Wiley and Sons 🌐 English βš– 777 KB

## Abstract Parameters for the zinc ion have been developed in the self‐consistent charge density functional tight‐binding (SCC‐DFTB) framework. The approach was tested against B3LYP calculations for a range of systems, including small molecules that contain the typical coordination environment of