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Water Multilayers on TiO(2) (101) Anatase Surface: Assessment of a DFTB-Based Method
[Image: see text] A water/(101) anatase TiO(2) interface has been investigated with the DFT-based self-consistent-charge density functional tight-binding theory (SCC-DFTB). By comparison of the computed structural, energetic, and dynamical properties with standard DFT-GGA and experimental data, we a...
Enregistré dans:
| Publié dans: | J Chem Theory Comput |
|---|---|
| Auteurs principaux: | , , , |
| Format: | Artigo |
| Langue: | Inglês |
| Publié: |
American
Chemical Society
2017
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| Accès en ligne: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5562391/ https://ncbi.nlm.nih.gov/pubmed/28679048 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.7b00479 |
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