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Highly efficient evaluation of diffusion networks in Li ionic conductors using a 3D-corrugation descriptor
A highly efficient computational approach for the screening of Li ion conducting materials is presented and its performance is demonstrated for olivine-type oxides and thiophosphates. The approach is based on a topological analysis of the electrostatic (Coulomb) potential obtained from a single dens...
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| Publicado no: | Sci Rep |
|---|---|
| Main Authors: | , , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
Nature Publishing Group UK
2019
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6805878/ https://ncbi.nlm.nih.gov/pubmed/31641167 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1038/s41598-019-51585-z |
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