Vibrational averaging and solvent effects on the isotropic hyperfine coupling constants of dimethyl nitroxide have been investi- gated 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.
Hyperfine coupling constants of dimethyl nitroxide in aqueous solution: Car-Parrinello molecular dynamics and discrete-continuum approaches / Pavone, Michele; C., Benzi; F., DE ANGELIS; Barone, Vincenzo. - In: CHEMICAL PHYSICS LETTERS. - ISSN 0009-2614. - STAMPA. - 395:(2004), pp. 120-126. [10.1016/j.cplett.2004.07.054]
Hyperfine coupling constants of dimethyl nitroxide in aqueous solution: Car-Parrinello molecular dynamics and discrete-continuum approaches
PAVONE, MICHELE;BARONE, VINCENZO
2004
Abstract
Vibrational averaging and solvent effects on the isotropic hyperfine coupling constants of dimethyl nitroxide have been investi- gated 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.File | Dimensione | Formato | |
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