Probing the accuracy and precision of Hirshfeld atom refinement with HARt interfaced with Olex2

Hirshfeld atom refinement (HAR) is a novel X-ray structure refinement technique that employs aspherical atomic scattering factors obtained from stockholder partitioning of a theoretically determined tailor-made static electron density. HAR overcomes many of the known limitations of independent atom...

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Detalles Bibliográficos
Autores principales: Fugel, Malte, Jayatilaka, Dylan, Hupf, Emanuel, Overgaard, Jacob, Hathwar, Venkatesha R., Macchi, Piero, Turner, Michael J., Howard, Judith A. K., Dolomanov, Oleg V., Puschmann, Horst, Iversen, Bo B., Bürgi, Hans-Beat, Grabowsky, Simon
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2018
Materias:
Research Papers
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5755575/
https://www.ncbi.nlm.nih.gov/pubmed/29354269
http://dx.doi.org/10.1107/S2052252517015548

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