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...
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| Principais autores: | , , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
International Union of Crystallography
2022-03-01
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| coleção: | IUCrJ |
| Assuntos: | |
| Acesso em linha: | http://scripts.iucr.org/cgi-bin/paper?S2052252522001385 |
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