Ongoing developments of hardware and software are changing computational spectroscopy
from a strongly specialized research area to a general tool in the inventory of most …

Protein dynamics by NMR has been reviewed extensively in recent years [1–10]. These
surveys show decisively that information on structure should be complemented by …

The performance of modern density functionals for the prediction of molecular hyperfine
couplings is investigated for a series of small radicals and transition metal complexes …

The mathematical workhorse for the EPR spectroscopist is the spin Hamiltonian (SH). An
analysis of a set of experiments will lead to a set of SH parameters. Once inserted back into …

The temperature dependence of the rotational correlation times, τc, of the nitroxide spin
probes TEMPO, TEMPOL, TEMPAMINE, and Fremy's salt in the ionic liquids 1-ethyl-3 …

Calculations on a large set of free radicals containing atoms of the second and third row
show that the computational model defined by the new N07D basis set and hybrid density …

Local approximations of high-level ab initio methods make superior accuracy in the
computation of molecular properties accessible by drastically decreasing computational …

The role of stereoelectronic, environmental, and short-time dynamic effects in tuning the
hyperfine and gyromagnetic tensors of a prototypical nitroxide spin probe has been …

We developed in recent years the slowly relaxing local structure (SRLS) approach for
analyzing NMR spin relaxation in proteins. SRLS is a two-body coupled rotator model which …

Cristina Puzzarini, Vincenzo Barone; Toward spectroscopic accuracy for open-shell
systems: Molecular structure and hyperfine coupling constants of H 2 CN⁠, H 2 CP⁠, NH …