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The Jahn–Teller Effect of the TiIII Ion in Aqueous Solution: Extended Ab Initio QM/MM Molecular Dynamics Simulations

✍ Scribed by Chinapong Kritayakornupong; Kristof Plankensteiner; Bernd M. Rode


Publisher
John Wiley and Sons
Year
2004
Tongue
English
Weight
454 KB
Volume
5
Category
Article
ISSN
1439-4235

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New Insights into the Jahn–Teller Effect
✍ Christian F. Schwenk; Bernd M. Rode 📂 Article 📅 2003 🏛 John Wiley and Sons 🌐 English ⚖ 260 KB 👁 2 views

## Abstract The Cu^II^ hydration shell structure has been studied by means of classical molecular dynamics (MD) simulations including three‐body corrections and hybrid quantum‐mechanical/molecular‐mechanical (QM/MM) molecular dynamics (MD) simulations at the Hartree–Fock level. The copper(II) ion i