Hyperfine coupling constants of dimethyl nitroxide in aqueous solution: Car–Parrinello molecular dynamics and discrete-continuum approaches

Vibrational averaging and solvent effects on the isotropic hyperfine coupling constants of dimethyl nitroxide have been investigated by an integrated computational tool including Car–Parrinello molecular dynamics and discrete-continuum solvent models. The results allow an unbiased judgement of the role of different effects in determining the observed EPR parameters.