Issue 6, 2017

Quantum crystallography


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

Article information

Article type
16 Dec 2016
03 Mar 2017
First published
27 Mar 2017
This article is Open Access

All publication charges for this article have been paid for by the Royal Society of Chemistry
Creative Commons BY license

Chem. Sci., 2017,8, 4159-4176

Quantum crystallography

S. Grabowsky, A. Genoni and H. Bürgi, Chem. Sci., 2017, 8, 4159 DOI: 10.1039/C6SC05504D

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