Predicting stable crystalline compounds using chemical similarity
Abstract We propose an efficient high-throughput scheme for the discovery of stable crystalline phases. Our approach is based on the transmutation of known compounds, through the substitution of atoms in the crystal structure with chemically similar ones. The concept of similarity is defined quantit...
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| Auteurs principaux: | , , |
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| Format: | article |
| Langue: | EN |
| Publié: |
Nature Portfolio
2021
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| Sujets: | |
| Accès en ligne: | https://doaj.org/article/f5b879cf046249a68b43d3dce63a79a8 |
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