• Spatial Contributions to Nuclear Magnetic Shieldings 

      Jinger, Rahul Kumar; Fliegl, Heike; Bast, Radovan; Dimitrova, Maria; Lehtola, Susi; Sundholm, Dage (Journal article; Tidsskriftartikkel; Peer reviewed, 2021-02-19)
      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 shielding constants can be estimated within our framework with a Becke partitioning scheme. The new features have been implemented in the GIMIC program and are applied in this ...