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 > Department of Chemistry, Biochemistry and Pharmaceutical Sciences (DCBP) |
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 Dec 2022 15:35 |
Publisher DOI: |
10.1039/c6sc05504d |
BORIS DOI: |
10.7892/boris.138438 |
URI: |
https://boris.unibe.ch/id/eprint/138438 |
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