Accurate Prediction of Nuclear Magnetic Resonance Parameters via the XYG3 Type of Doubly Hybrid Density Functionals.
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DOI: 10.1021/acs.jctc.2c00055
Abstract: Nuclear magnetic resonance (NMR) spectroscopy is one of the most powerful and versatile tools in elucidating molecular structures. To eliminate ambiguities of experimental assignments, accurate calculations of NMR spectra are of great importance. Here, a… read more here.
Keywords: magnetic resonance; doubly hybrid; xyg3 type; nuclear magnetic ... See more keywords