In 2001, Mauri and Pickard introduced the gauge including projected augmented wave
(GIPAW) method that enabled for the first time the calculation of all-electron NMR …

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 …

A general and effective time-independent approach to compute vibrationally resolved
electronic spectra from first principles has been integrated into the Gaussian computational …

In this paper, we have extended to the calculation of hyperfine coupling constants, the model
recently proposed by some of the present authors [Giovannini et al., J. Chem. Theory …

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 …

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 …

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 …

The prediction of spin-lattice dynamics is a challenging computational and theoretical
problem due to the complex interplay among atomic motion and spin interactions. Here, we …

We present a computationally efficient implementation of hydrodynamic modeling for the
evaluation of diffusion tensors of molecules with internal degrees of freedom, adapted to …