Accurate First Principles Prediction of ¹⁷O NMR Parameters in SiO₂: Assignment of the Zeolite Ferrierite Spectrum

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• Finished

  Fellowship GR/R76059/02: First Principles prediction of experimental observables.

  Pickard, C. (PI)

  EPSRC

  1/04/06 → 30/09/07

  Project: Fellowship

  • First Principle 100%
  • Crystal Structure 92%
  • NMR Spectroscopy 82%
  • Density Functional Theory 76%
  • 13C NMR Spectrum 61%