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Self-consistent-charge density-functional tight-binding molecular dynamics simulations of amorphous TiO2 growth

✍ Scribed by Dolgonos, Grygoriy A.


Book ID
123186226
Publisher
Elsevier Science
Year
2014
Tongue
English
Weight
562 KB
Volume
621
Category
Article
ISSN
0039-6028

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πŸ“œ SIMILAR VOLUMES


Systematic study of vibrational frequenc
✍ Henryk A. Witek; Keiji Morokuma πŸ“‚ Article πŸ“… 2004 πŸ› John Wiley and Sons 🌐 English βš– 227 KB πŸ‘ 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