366 citations · 618 across the 6 of their papers we have counts for
3 papers · 1 filter
Spatial contributions to nuclear magnetic shieldings
Rahul Kumar Jinger, Heike Fliegl, Radovan Bast +3
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…
The DIRAC code for relativistic molecular calculations
Trond Saue, Radovan Bast, Andre Severo Pereira Gomes +24
DIRAC is a freely distributed general-purpose program system for 1-, 2- and 4-component relativistic molecular calculations at the level of Hartree--Fock, Kohn--Sham (including ran…
On the calculation of second-order magnetic properties using subsystem approaches in the relativistic framework
Malgorzata Olejniczak, Radovan Bast, Andre Severo Pereira Gomes
We report an implementation of the nuclear magnetic resonance (NMR) shielding (), isotope-independent indirect spin-spin coupling () and the magnetizability () tensors in…