The art of quantum chemical electronic structure calculation has over the last 15 years
reached a point where systematic computational studies of magnetic response properties …

Temperature-dependent 2H longitudinal spin relaxation times (T 1) of dilute benzene-d 6 in
1-butyl-3-methylimidazolium tetrafluoroborate ([Im41][BF4]) and two deuterated variants of …

Combining molecular alignment with selective ion transport can increase the freedom to
design ion-conducting polymeric materials and thus enhance applications such as battery …

The series of methyl halides, CH3X (X= F, Cl, Br, and I), is prototypic for demonstrating the sc
normal halogen dependence of light-atom nuclear magnetic resonance shielding constants …

NMR-based measurements of the diffusion coefficients and rotation times of solitary water
and benzene at 300 K are reported in a diverse collection of 13 conventional organic …

We calibrate the methodology for the calculation of nuclear magnetic resonance (NMR)
properties in novel organo-xenon compounds. The available state-of-the-art quantum …

Librational corrections are added to previous single-crystal and polycrystalline
measurements of the deuteron quadrupole coupling constant in benzene. The results are …

The deuterium NMR spectrum of benzene-d 6 in a high field spectrometer (1 GHz protons)
exhibits a magnetic field-induced deuterium quadrupolar splitting Δν. The magnitude of Δν …

Secondary isotope effects on nuclear shielding provide an experimentally well-defined
reference point of quantum-chemical methodology. We carry out a quantum-mechanical …

In principle, all the NMR observables, spin-spin coupling J, nuclear shielding σ and
quadrupole coupling q, are magnetic field-dependent. The field dependence may be …