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Aqueous citrate: a first-principles and force-field molecular dynamics study

✍ Scribed by Wright, Louise B.; Rodger, P. Mark; Walsh, Tiffany R.


Book ID
120543087
Publisher
The Royal Society of Chemistry
Year
2013
Tongue
English
Weight
830 KB
Volume
3
Category
Article
ISSN
2046-2069

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Hydrogen in crystalline and amorphous si
✍ F. Buda; G.L. Chiarotti; R. Car; M. Parrinello πŸ“‚ Article πŸ“… 1991 πŸ› Elsevier Science 🌐 English βš– 520 KB

Structural and dynamical properties of hydrogen in crystalline and amorphous silicon are analyzed by ab initio molecular dynamics simulations. In the crystalline casc we focus mainly on the diffusion process of an isolated positively charged hydrogen impurity at high temperature, finding important d