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Enhancement of DFT-calculations at petascale: Nuclear Magnetic Resonance, Hybrid Density Functional Theory and Car-Parrinello calculations.

Nicola VariniDavide CeresoliLayla Martin-SamosIvan GirottoCarlo Cavazzoni
Published in: Comput. Phys. Commun. (2013)
Keyphrases
  • nuclear magnetic resonance
  • image processing
  • relational databases
  • nmr spectra
  • feature vectors
  • data model
  • support vector machine