Parameter set "tiorg-0-1"

This Slater-Koster file set had been created to handle bulk titanium oxide, titanium oxide surfaces and the interaction of titanium oxide with organic molecules within the DFTB-approach. The set extends the biological mio set, which proved to be very successful in describing the properties of biological molecules. It has been tested on bulk Ti, bulk TiO₂ (rutile and anatase), various molecules containing Ti and C, N, H, S or O, and on TiO₂ surface interacting with water (see Ref. [1]). It should be preferred over the trans3d set, especially if your system contains non-molecular Ti or TiO₂.

SK-files	System	Reference
Ti-Ti, Ti-{H, C, N, O, S}	bulk Ti, bulk TiO2, TiO2 surfaces, Ti-containing biomolecules	[1]

[1]	Grygoriy Dolgonos, Bálint Aradi, Ney H. Moreira and Thomas Frauenheim, J. Chem. Theory Comput., 2010, 6 (1), pp 266–278

Complete set

[1]

• mio-0-1

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• tiorg-0-1