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Structure and electronic properties of hydrated mesityl oxide: a sequential quantum mechanics/molecular mechanics approach

✍ Scribed by Marcus V. A. Damasceno; Benedito J. Costa Cabral; Kaline Coutinho


Book ID
113021779
Publisher
Springer
Year
2012
Tongue
English
Weight
585 KB
Volume
131
Category
Article
ISSN
1432-2234

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Hydrated germanium (II): Irregular struc
✍ S. Sikander Azam; Len Herald V. Lim; Thomas S. Hofer; Bernhard R. Randolf; Bernd πŸ“‚ Article πŸ“… 2009 πŸ› John Wiley and Sons 🌐 English βš– 551 KB

## Abstract Structural and dynamical properties of Ge (II) in aqueous solution have been investigated using the novel __ab initio__ quantum mechanical charge field (QMCF) molecular dynamics (MD) formalism. The first and second hydration shells were treated by __ab initio__ quantum mechanics at rest