The Best DFT Functional for the Prediction of 1H and 13C Chemical Shifts of Protonated Alkylpyrroles

Sarah L.V.Zahn, Ole Hammerich, Poul Erik Hansen, Stephan P.A.Sauer

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OriginalsprogEngelsk
TidsskriftJournal of Computational Chemistry
ISSN0192-8651
StatusAccepteret/In press - 2021

Emneord

  • DFT calculations
  • protonated alkylpyrroles
  • NMR chemical shifts

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