𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Relative energetics and structural properties of zirconia using a self-consistent tight-binding model

✍ Scribed by Fabris, Stefano; Paxton, Anthony T.; Finnis, Michael W.

Book ID
117997991
Publisher
The American Physical Society
Year
2000
Tongue
English
Weight
280 KB
Volume
61
Category
Article
ISSN
1098-0121

No coin nor oath required. For personal study only.

πŸ“œ SIMILAR VOLUMES

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