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Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions
Hirshfeld atom refinement (HAR) is an X-ray diffraction refinement method that, in numerous publications, has been shown to give H-atom bond lengths in close agreement with neutron diffraction derived values. Presented here is a first evaluation of an approach using densities derived from projector...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
International Union of Crystallography
2022
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8895013/ https://www.ncbi.nlm.nih.gov/pubmed/35371508 http://dx.doi.org/10.1107/S2052252522001385 |