The ab initio calculation of NMR shielding constants is one of the “hot” areas in contemporary theoretical chemistry. The reasons for this follow from the extremely high popularity of NMR as an experimental approach and from the fact that, while in many other areas the existing quantum chemical methodology and codes promise much but frequently deliver less than what is required by the practicing chemist, the ab initio theoretical NMR results even at this stage reproduce many experimental measurements to a high degree of accuracy.
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Karadakov, P.B. (2008). Ab Initio Calculation of NMR Shielding Constants. In: Webb, G.A. (eds) Modern Magnetic Resonance. Springer, Dordrecht. https://doi.org/10.1007/1-4020-3910-7_7
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DOI: https://doi.org/10.1007/1-4020-3910-7_7
Publisher Name: Springer, Dordrecht
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