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.
2004
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]
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11588/202541
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