Recent trends in theoretical calculations of indirect spin–spin coupling constants covering
the period of May 2003–July 2006 are outlined with the emphasis on the currently used …

Accurate sets of benchmark nuclear-magnetic-resonance shielding constants and spin–
rotation constants are calculated using coupled-cluster singles–doubles (CCSD) theory and …

At the present level of electronic-structure theory, the differences between calculated and
experimental indirect nuclear spin–spin coupling constants are typically as large as the …

Convergence patterns and limiting values of isotropic nuclear magnetic shieldings were
studied for several small molecules (N2, CO, CO2, NH3, CH4, C2H2, C2H4, C2H6, and …

Site-specific 1H chemical shift anisotropy (CSA) tensors have been derived for the well-
ordered backbone amide moieties in the B3 domain of protein G (GB3). Experimental input …

Exploring the relation between shielding constants, resonance frequencies and magnetic
moments of the nuclei we demonstrate that nuclear magnetic shielding can be directly …

The performance of more than 40 density functionals in predicting indirect spin–spin
coupling constants (SSCCs) in the Kohn–Sham basis set limit was tested. For comparison …

We present the results of gas-phase NMR measurements designed to yield a new
experimental value for the absolute 1H magnetic shielding for an isolated hydrogen …

We present the first analytical implementation of CC3 second derivatives using the spin-
unrestricted approach. This allows, for the first time, the calculation of nuclear spin–spin …

The progress in nuclear magnetic resonance (NMR) spectroscopy that took place during the
last several decades is observed in both experimental capabilities and theoretical …