Optimizing the U value for DFT+U calculation of paramagnetic solid-state NMR shifts by double Fermi-contact-shift verification
Liu, Yufeng, Zeng, Lecheng, Xu, Chenchun, Geng, Fushan, Shen, Ming, Yuan, Qinghong, Hu, BingwenVolume:
736
Language:
english
Journal:
Chemical Physics Letters
DOI:
10.1016/j.cplett.2019.136779
Date:
December, 2019
File:
PDF, 1.29 MB
english, 2019