Repository logo

Infoscience

  • English
  • French
Log In
Logo EPFL, École polytechnique fédérale de Lausanne

Infoscience

  • English
  • French
Log In
  1. Home
  2. Academic and Research Output
  3. Journal articles
  4. Resolving structures from powders by NMR crystallography using combined proton spin diffusion and plane wave DFT calculations
 
research article

Resolving structures from powders by NMR crystallography using combined proton spin diffusion and plane wave DFT calculations

Pickard, Chris J.
•
Salager, Elodie
•
Pintacuda, Guido
Show more
2007
Journal of the American Chemical Society

We report a method that combines measured solid-state NMR chemical shifts and first principles calculations to resolve the crystal structure of a powdered crystalline solid to within 0.13 A of the known structure. The validity of this process is confirmed by comparing the DFT calculated chemical shifts with the experimentally measured shifts, where we observe a substantial improvement in the agreement between the calculations and experiments before and after the DFT structure optimization.

  • Details
  • Metrics
Type
research article
DOI
10.1021/ja071829h
Web of Science ID

WOS:000248185500003

Author(s)
Pickard, Chris J.
Salager, Elodie
Pintacuda, Guido
Elena, Benedicte
Emsley, Lyndon  
Date Issued

2007

Publisher

AMER CHEMICAL SOC

Published in
Journal of the American Chemical Society
Volume

129

Issue

29

Start page

8932

End page

8933

Editorial or Peer reviewed

REVIEWED

Written at

OTHER

EPFL units
LRM  
Available on Infoscience
January 8, 2015
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/110065
Logo EPFL, École polytechnique fédérale de Lausanne
  • Contact
  • infoscience@epfl.ch

  • Follow us on Facebook
  • Follow us on Instagram
  • Follow us on LinkedIn
  • Follow us on X
  • Follow us on Youtube
AccessibilityLegal noticePrivacy policyCookie settingsEnd User AgreementGet helpFeedback

Infoscience is a service managed and provided by the Library and IT Services of EPFL. © EPFL, tous droits réservés