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coupling-constants

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vcnainala / 1JCH

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Statistical model(s) for the prediction of NMR one-bond proton-carbon coupling constants to aid in computer assisted structure elucidation. The models are based on quantitative structure property descriptors calculated from mined literature data. Predictions were benchmarked against one-bond proton-carbon values computed via a quantum-mechanical…

nwchem nmr-spectroscopy 1jch coupling-constants
  • Updated Oct 24, 2017
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