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Quantum crystallography

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Abstract

Approximate wavefunctions can be improved by constraining them to reproduce observations derived from diffraction and scattering experiments. Conversely, charge density models, incorporating electron-density distributions, atomic positions and atomic motion, can be improved by supplementing diffraction experiments with quantum chemically calculated, tailor-made electron densities (form factors). In both cases quantum chemistry and diffraction/scattering experiments are combined into a single, integrated tool. The development of quantum crystallographic research is reviewed. Some results obtained by quantum crystallography illustrate the potential and limitations of this field.

Graphical abstract: Quantum crystallography

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Publication details

The article was received on 16 Dec 2016, accepted on 03 Mar 2017 and first published on 27 Mar 2017


Article type: Minireview
DOI: 10.1039/C6SC05504D
Citation: Chem. Sci., 2017, Advance Article
  • Open access: Creative Commons BY license
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    Quantum crystallography

    S. Grabowsky, A. Genoni and H. Bürgi, Chem. Sci., 2017, Advance Article , DOI: 10.1039/C6SC05504D

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