DFT calculations of quadrupolar solid-state NMR properties: Some examples in solid-state inorganic chemistry†

  1. Jerome Cuny1,
  2. Sabri Messaoudi1,
  3. Veronique Alonzo1,
  4. Eric Furet1,
  5. Jean-François Halet1,
  6. Eric Le Fur1,
  7. Sharon E. Ashbrook2,
  8. Chris J. Pickard3,
  9. Regis Gautier1,*,
  10. Laurent Le Polles1

Article first published online: 11 JUN 2008

DOI: 10.1002/jcc.21028

Issue

Journal of Computational Chemistry

Journal of Computational Chemistry

Special Issue: Computational Solid State Chemistry

Volume 29, Issue 13, pages 2279–2287, October 2008

Additional Information

How to Cite

Cuny, J., Messaoudi, S., Alonzo, V., Furet, E., Halet, J.-F., Le Fur, E., Ashbrook, S. E., Pickard, C. J., Gautier, R. and Le Polles, L. (2008), DFT calculations of quadrupolar solid-state NMR properties: Some examples in solid-state inorganic chemistry. J. Comput. Chem., 29: 2279–2287. doi: 10.1002/jcc.21028

Author Information

  1. 1

    Sciences Chimiques de Rennes, UMR 6226, CNRS, Université de Rennes 1, Ecole Nationale Supérieure de Chimie de Rennes, Avenue du Général Leclerc, 35700 Rennes, France

  2. 2

    School of Chemistry, University of St Andrews, North Haugh, St Andrews KY16 9ST, United Kingdom

  3. 3

    School of Physics and Astronomy, University of St Andrews, North Haugh, St Andrews KY16 9SS, United Kingdom

*Sciences Chimiques de Rennes, UMR 6226, CNRS, Université de Rennes 1, Ecole Nationale Supérieure de Chimie de Rennes, Avenue du Général Leclerc, 35700 Rennes, France

  1. †

    Dedicated to Professor Jean-Yves Saillard on the occasion of his 60th birthday.

Publication History

  1. Issue published online: 28 JUL 2008
  2. Article first published online: 11 JUN 2008
  3. Manuscript Accepted: 15 APR 2008
  4. Manuscript Revised: 14 APR 2008
  5. Manuscript Received: 31 JAN 2008

Funded by

  • Rennes Métropole

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