Journal article
Quantum crystallography.
- Grabowsky S Universität Bremen , Fachbereich 2 - Biologie/Chemie , Institut für Anorganische Chemie und Kristallographie , Leobener Str. NW2 , 28359 Bremen , Germany . Email: simon.grabowsky@uni-bremen.de.
- Genoni A CNRS , Laboratoire SRSMC , UMR 7565 , Vandoeuvre-lès-Nancy , F-54506 , France.
- Bürgi HB Universität Bern , Departement für Chemie und Biochemie , Freiestr. 3 , CH-3012 Bern , Switzerland . Email: hans-beat.buergi@krist.unibe.ch.
- 2017-09-08
Published in:
- Chemical science. - 2017
English
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.
- Language
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- English
- Open access status
- gold
- Identifiers
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- DOI 10.1039/c6sc05504d
- PMID 28878872
- Persistent URL
- https://sonar.ch/global/documents/124494
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