The first paper from our @synpepbio graduate student! We assessed the performance of a high number of DFT functionals in predicting chemical shielding tensors and evaluated their impact on structure elucidation using anisotropic NMR data. pubs.acs.org/doi/10.1021/ac…
pubs.acs.org Benchmark of Density Functional Theory in the Prediction of 13C Chemical Shielding Anisotropies for... Abstract. Density functional theory (DFT) calculations have emerged as a powerful theoretical toolbox for interpreting and analyzing the experimental nucle 
