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Fourier-synthesis approach for static charge-density reconstruction from theoretical structure factors of CaB(6)
In a pilot study, electron-density (ED) and ED Laplacian distributions were reconstructed for the challenging case of CaB(6) (Pearson symbol cP7) with conceptually fractional B—B bonds from quantum-chemically calculated structure-factor sets with resolutions 0.5 Å(–1) ≤ [sin(θ)/λ](max) ≤ 5.0 Å(–1) b...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
International Union of Crystallography
2023
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10178004/ https://www.ncbi.nlm.nih.gov/pubmed/37144788 http://dx.doi.org/10.1107/S2053273323002644 |