Fragmentation and transferability in Hirshfeld atom refinement

Hirshfeld atom refinement (HAR) is one of the most effective methods for obtaining accurate structural parameters for hydrogen atoms from X-ray diffraction data. Unfortunately, it is also relatively computationally expensive, especially for larger molecules due to wavefunction calculations. Here, a...

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Detalles Bibliográficos
Autores principales: Chodkiewicz, Michał, Pawlędzio, Sylwia, Woińska, Magdalena, Woźniak, Krzysztof
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2022
Materias:
Research Papers
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8895009/
https://www.ncbi.nlm.nih.gov/pubmed/35371499
http://dx.doi.org/10.1107/S2052252522000690

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8895009/
https://www.ncbi.nlm.nih.gov/pubmed/35371499
http://dx.doi.org/10.1107/S2052252522000690

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