Extended Car–Parrinello molecular dynami
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James R. Asher; Nikos L. Doltsinis; Martin Kaupp
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Article
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2005
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John Wiley and Sons
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English
⚖ 266 KB
Car-Parrinello molecular dynamics simulations of benzoquinone and benzosemiquinone radical anion in both aqueous solution and the gas phase have been carried out at ambient conditions. Hydrogen bonding is considerably more extensive to the anionic than to the neutral aqueous system. In addition to t