𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Bulk and Surface Properties of Rutile TiO 2 from Self-Consistent-Charge Density Functional Tight Binding

✍ Scribed by Fox, H.; Newman, K. E.; Schneider, W. F.; Corcelli, S. A.


Book ID
118215688
Publisher
American Chemical Society
Year
2010
Tongue
English
Weight
713 KB
Volume
6
Category
Article
ISSN
1549-9618

No coin nor oath required. For personal study only.


📜 SIMILAR VOLUMES


Systematic study of vibrational frequenc
✍ Henryk A. Witek; Keiji Morokuma 📂 Article 📅 2004 🏛 John Wiley and Sons 🌐 English ⚖ 227 KB 👁 1 views

## 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

The treatment of solvation by a generali
✍ 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