JINGER, RAHUL KUMAR; Fliegl, Heike; Bast, Radovan; Dimitrova, Maria; Lehtola, Susi; Sundholm, Dage
(American Chemical Society, 2021-03)
We develop a methodology for calculating, analyzing, and visualizing nuclear magnetic shielding densities which are calculated from the current density via the Biot–Savart relation. Atomic contributions to nuclear magnetic ...