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An SCC-DFTB Repulsive Potential for Various ZnO Polymorphs and the ZnO–Water System
[Image: see text] We have developed an efficient scheme for the generation of accurate repulsive potentials for self-consistent charge density-functional-based tight-binding calculations, which involves energy-volume scans of bulk polymorphs with different coordination numbers. The scheme was used t...
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| Main Authors: | , , , , , , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
American Chemical Society
2013
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| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3753033/ https://ncbi.nlm.nih.gov/pubmed/23991228 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jp404095x |
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