activity
20202026
most citedRelativistic Frozen Density Embedding calculations of solvent effects on the NMR shielding constants of transition metal nuclei

6 citations · 6 across the 2 of their papers we have counts for

collaborators
Showing 2021Show all

1 paper · 1 filter

physics.chem-ph2021★ 6 cited

Relativistic Frozen Density Embedding calculations of solvent effects on the NMR shielding constants of transition metal nuclei

Malgorzata Olejniczak, Andrej Antusek, Michal Jaszunski

Nuclear Magnetic Resonance (NMR) shielding constants of transition metals in solvated complexes are computed at the relativistic density functional theory (DFT) level. The solvent…