First-Principles Calculation of NMR Parameters Using the Gauge Including Projector Augmented Wave Method: A Chemist's Point of View

Christian Bonhomme*, Christel Gervais, Florence Babonneau, Cristina Coelho, Frederique Pourpoint, Thierry Azais, Sharon E. Ashbrook, John M. Griffin, Jonathan R. Yates, Francesco Mauri, Chris J. Pickard

*Corresponding author for this work

Research output: Contribution to journalReview articlepeer-review

359 Citations (Scopus)
Original languageEnglish
Pages (from-to)5733-5779
Number of pages47
JournalChemical Reviews
Volume112
Issue number11
DOIs
Publication statusPublished - Nov 2012

Keywords

  • 1ST PRINCIPLES CALCULATIONS
  • CHEMICAL-SHIFT TENSORS
  • DENSITY-FUNCTIONAL THEORY
  • SOLID-STATE-NMR
  • CRYSTAL-STRUCTURE PREDICTION
  • SPIN COUPLING-CONSTANTS
  • MOLECULAR-DYNAMICS SIMULATIONS
  • NUCLEAR-MAGNETIC-RESONANCE
  • AB-INITIO CALCULATIONS
  • WALLED CARBON NANOTUBES

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