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X-ray constrained wavefunctions based on Hirshfeld atoms. I. Method and review

Max L Davidson1, Simon Grabowsky2, Dylan Jayatilaka1

  • 1School of Molecular Sciences, The University of Western Australia, 35 Stirling Highway, Crawley 6009, Western Australia, Australia.

Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials
|June 13, 2022
PubMed

Keywords:
Hirshfeld atomX-ray constrained wavefunctionX-ray wavefunction refinementhalting problem

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