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Calculations of solid-state 43 Ca NMR parameters: A comparison of periodic and cluster approaches and an evaluation

Sean T Holmes1, Shi Bai1, Robbie J Iuliucci2

  • 1Department of Chemistry and Biochemistry, University of Delaware, Newark, Delaware, 19716.

Journal of Computational Chemistry
|February 25, 2017
PubMed

Keywords:
NMRcalciumdensity-functional theorygauge-including-projector-augmented-wave

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