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Hyperfine Coupling Tensors of the Benzosemiquinone Radical Anion from Car–Parrinello Molecular Dynamics

✍ Scribed by James R. Asher; Martin Kaupp


Publisher
John Wiley and Sons
Year
2007
Tongue
English
Weight
226 KB
Volume
8
Category
Article
ISSN
1439-4235

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Extended Car–Parrinello molecular dynami
✍ James R. Asher; Nikos L. Doltsinis; Martin Kaupp 📂 Article 📅 2005 🏛 John Wiley and Sons 🌐 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