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Automated and efficient quantum chemical determination and energetic ranking of molecular protonation sites.

Philipp PrachtChristoph Alexander BauerStefan Grimme
Published in: J. Comput. Chem. (2017)
Keyphrases
  • semi automated
  • website
  • cost effective
  • computationally expensive
  • information retrieval
  • pairwise
  • query expansion
  • computationally efficient
  • ranking algorithm
  • probability ranking principle