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 …

Magnetic molecular spectroscopic properties, like NMR J-coupling and magnetic shielding
σ, have been studied by non-relativistic quantum methods since their discovery. When they …

The previously proposed polarization-consistent basis sets, optimized for density functional
calculations, are evaluated for calculating indirect nuclear spin− spin coupling constants …

This paper proposes a systematic way to modify standard basis sets for use in NMR spin−
spin coupling calculations, which allows the high sensitivity of this property to the basis set to …

We analyze the basis set dependence of NMR spin–spin coupling constants calculated
using density functional theory in a set of benchmark molecules containing first row and …

Prior studies of the solution conformation of the Lewisx (Lex) trisaccharide, αFuc-(1→
3)[βGal-(1→ 4)]-βGlcNAc, suggest that nonclassical inter-residue C–H··· O hydrogen …

Three azines, two of them doubly labeled with 15N, have been studied by multinuclear
magnetic resonance in solution and in the solid state. The spectral parameters obtained by …

Substituent effects for 2J (F, F) couplings in aliphatic and olefinic CF2 moieties and 3J (F, F)
couplings in fluorinated derivatives of ethylene were studied using both high level ab initio …

The analysis of NMR spin–spin coupling leads to a unique insight into the electronic
structure of closed-shell molecules, provided one is able to decode the different features of …

The aug-cc-pVTZ-J series of basis sets for indirect nuclear spin-spin coupling constants has
been extended to the atoms B, Al, Si, P, and Cl. The basis sets were obtained according to …