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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

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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