NMR of paramagnetic centers

NMR is finding increasing use for electronically open-shell systems in materials and environmental science, e.g., in nanomagnets, detection of metal ions, and sensitive magnetometry. The large magnetic moment of the unpaired electron(s) leads to both large chemical shift and paramagnetic relaxation enhancement (PRE). pNMR theory is less developed as compared to conventional NMR, with systematic first-principles methods only emerging. We are investing a significant effort in the pNMR parameters of nuclear shielding, spin-spin coupling and PRE, to increase the analysis potential of pNMR.