Polarizable continuum models provide an effective electrostatic embedding model for fragment-based chemical shift prediction in challenging systems. - Pablo A. Unzueta; Gregory J. O. Beran (J. Comput. Chem., 2020)

Low-Cost Strategies for Predicting Accurate Density Functional Theory-Based Nuclear Magnetic Resonance Chemical Shifts - Pablo A. Unzueta (2022)