✍ Scribed by Juha Vaara; Pekka Manninen; Perttu Lantto
No coin nor oath required. For personal study only.
For Abstract see ChemInform Abstract in Full Text.
📜 SIMILAR VOLUMES
Various methods for the inclusion of relativistic effects in the calculation of NMR parameters are discussed. Benchmark values for the NMR shieldings and indirect nuclear spin᎐spin coupling tensors for the hydrogen halides are calculated using the four-component relativistic random phase approximati
The nuclear shielding of (99)Ru in a wide variety of complexes was investigated computationally by DFT methods, including relativistic effects (by means of the Pauli and ZORA approximations), up to spin-orbit coupling and Slater all-electron or frozen-core basis sets. Mononuclear complexes, a trinuc
## Abstract We present calculations of indirect nuclear spin–spin coupling constants in large molecular systems, performed using density functional theory. Such calculations, which have become possible because of the use of linear‐scaling techniques in the evaluation of the Coulomb and exchange‐cor