Quantum crystallography

Grabowsky, Simon; Genoni, Alessandro; Bürgi, Hans-Beat (2017). Quantum crystallography. Chemical Science, 8(6), pp. 4159-4176. The Royal Society of Chemistry 10.1039/c6sc05504d

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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.

Item Type:

Journal Article (Review Article)

Division/Institute:

08 Faculty of Science > Departement of Chemistry and Biochemistry

UniBE Contributor:

Grabowsky, Simon

Subjects:

500 Science > 570 Life sciences; biology
500 Science > 540 Chemistry

ISSN:

2041-6520

Publisher:

The Royal Society of Chemistry

Language:

English

Submitter:

Simon Grabowsky

Date Deposited:

05 Feb 2020 16:59

Last Modified:

05 Feb 2020 16:59

Publisher DOI:

10.1039/c6sc05504d

BORIS DOI:

10.7892/boris.138438

URI:

https://boris.unibe.ch/id/eprint/138438

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