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. (C) 2004 Elsevier B.V. All rights reserved.
Hyperfine coupling constants of dimethyl nitroxide in aqueous solution: Car-Parrinello molecular dynamics and discrete-continuum approaches
De Angelis, Filippo;Barone, Vincenzo
2004
Abstract
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. (C) 2004 Elsevier B.V. All rights reserved.File in questo prodotto:
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