Remarks on X‐ray constrained/restrained wavefunction fitting. Issue 3 (26th May 2022)
- Record Type:
- Journal Article
- Title:
- Remarks on X‐ray constrained/restrained wavefunction fitting. Issue 3 (26th May 2022)
- Main Title:
- Remarks on X‐ray constrained/restrained wavefunction fitting
- Authors:
- Bürgi, Hans-Beat
Genoni, Alessandro - Abstract:
- Abstract : Some comments concerning the meaning and significance of X‐ray constrained/restrained wavefunctions are given. Abstract : X‐ray constrained/restrained wavefunctions (XCWs/XRWs) result from a combination of theory and experiment and are therefore affected by experimental errors and model uncertainties. The present XCW/XRW procedure does not take this into account, thus limiting the meaning and significance of the obtained wavefunctions.
- Is Part Of:
- Acta crystallographica. Volume 78:Issue 3-1(2022)
- Journal:
- Acta crystallographica
- Issue:
- Volume 78:Issue 3-1(2022)
- Issue Display:
- Volume 78, Issue 3-1 (2022)
- Year:
- 2022
- Volume:
- 78
- Issue:
- 3-1
- Issue Sort Value:
- 2022-0078-NaN-0000
- Page Start:
- 298
- Page End:
- 304
- Publication Date:
- 2022-05-26
- Subjects:
- Experimental wavefunction -- X‐ray constrained wavefunction -- X‐ray restrained wavefunction
- Journal URLs:
- http://onlinelibrary.wiley.com/journal/10.1111/(ISSN)1600-5740 ↗
http://onlinelibrary.wiley.com/ ↗ - DOI:
- 10.1107/S2052520622004164 ↗
- Languages:
- English
- ISSNs:
- 2052-5206
- Deposit Type:
- Legaldeposit
- View Content:
- Available online (eLD content is only available in our Reading Rooms) ↗
- Physical Locations:
- British Library DSC - BLDSS-3PM
British Library STI - ELD Digital store - Ingest File:
- 22869.xml