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Supercell program: a combinatorial structure-generation approach for the local-level modeling of atomic substitutions and partial occupancies in crystals
BACKGROUND: Disordered compounds are crucially important for fundamental science and industrial applications. Yet most available methods to explore solid-state material properties require ideal periodicity, which, strictly speaking, does not exist in this type of materials. The supercell approximati...
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| Publicado no: | J Cheminform |
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| Main Authors: | , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
Springer International Publishing
2016
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4818540/ https://ncbi.nlm.nih.gov/pubmed/27042215 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1186/s13321-016-0129-3 |
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