Research data supporting "Many-Body Dispersion Correction Effects on Bulk and Surface Properties of Rutile and Anatase TiO2"
Deringer, Volker L.
University of Cambridge
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Deringer, V. L., & Csányi, G. (2016). Research data supporting "Many-Body Dispersion Correction Effects on Bulk and Surface Properties of Rutile and Anatase TiO2" [Dataset]. https://doi.org/10.17863/CAM.1731
Original VASP output files ("OUTCAR") for optimised bulk and surface models of rutile and anatase titanium dioxide (TiO2). The levels of theory used, "PBE", "TS", and "MBD", respectively, are explained and referenced in detail in the associated publication.
This .tar.gz archive can be extracted using standard tools (such as "tar" on unix systems). The OUTCAR files contained therein can be read with any suitable text editor, or processed further using appropriate software if desired.
titanium dioxide, titania, TiO2, rutile, anatase, surfaces
Publication Reference: https://doi.org/10.1021/acs.jpcc.6b07141
EPSRC [EP/K014560/1], Alexander von Humboldt Foundation
This record's DOI: https://doi.org/10.17863/CAM.1731
Attribution-NonCommercial-ShareAlike 4.0 International
Licence URL: http://creativecommons.org/licenses/by-nc-sa/4.0/
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