Fragmentation and transferability in Hirshfeld atom refinement

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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Bibliographic Details
Main Authors: Michał Chodkiewicz, Sylwia Pawlędzio, Magdalena Woińska, Krzysztof Woźniak
Format: Article
Language:English
Published: International Union of Crystallography 2022-03-01
Series:IUCrJ
Subjects:
hirshfeld atom refinement
fragmentation
transferability
quantum crystallography
Online Access:http://scripts.iucr.org/cgi-bin/paper?S2052252522000690

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http://scripts.iucr.org/cgi-bin/paper?S2052252522000690

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