“Planewave-Corrected and Fragment-Based Calculations Improve Accuracy of Vanadium Nuclear Magnetic Resonance Observables Prediction in Molecular Crystals”

https://pubmed.ncbi.nlm.nih.gov/38114304

This study compares and improves methods for predicting vanadium nuclear magnetic resonance observables in molecular crystals, finding that planewave-corrected and fragment-based calculations using electrostatic embedding significantly increase accuracy.