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Effects of quantum nuclear delocalisation on NMR parameters from path integral molecular dynamics

Martin Dračínský1, Paul Hodgkinson

  • 1Department of Chemistry, Durham University, South Road, DH1 3LE Durham (UK); Institute of Organic Chemistry and Biochemistry, Flemingovo nám. 2, 16610 Prague (Czech Republic). dracinsky@uochb.cas.cz.

Chemistry (Weinheim an Der Bergstrasse, Germany)
|January 18, 2014
PubMed

Keywords:
NMR spectroscopydensity functional calculationsisotope effectsnuclear delocalisationpath integral molecular dynamics

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