Improved Electrostatic Embedding for Fragment-Based Chemical Shift Calculations in Molecular Crystals.
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DOI: 10.1021/acs.jctc.7b00677
Abstract: Fragment-based methods predict nuclear magnetic resonance (NMR) chemical shielding tensors in molecular crystals with high accuracy and computational efficiency. Such methods typically employ electrostatic embedding to mimic the crystalline environment, and the quality of the… read more here.
Keywords: electrostatic embedding; molecular crystals; fragment based; chemical shift ... See more keywords