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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...

Whakaahuatanga katoa

I tiakina i:
Ngā kaituhi matua: Malte Fugel, Dylan Jayatilaka, Emanuel Hupf, Jacob Overgaard, Venkatesha R. Hathwar, Piero Macchi, Michael J. Turner, Judith A. K. Howard, Oleg V. Dolomanov, Horst Puschmann, Bo B. Iversen, Hans-Beat Bürgi, Simon Grabowsky
Hōputu: Artigo
Reo:Inglês
I whakaputaina: International Union of Crystallography 2018-01-01
Rangatū:IUCrJ
Ngā marau:
Hirshfeld atom refinement
multipole modelling
anisotropic displacement parameters
hydrogen-atom properties
crystallographic software
Urunga tuihono:http://scripts.iucr.org/cgi-bin/paper?S2052252517015548
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