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Molecular dynamics simulations of oxygen Frenkel pairs in cerium dioxide

โœ Scribed by Kenichi Shiiyama; Tomokazu Yamamoto; Tatsuro Takahashi; Aurore Guglielmetti; Alain Chartier; Kazuhiro Yasuda; Syo Matsumura; Kazufumi Yasunaga; Constantin Meis


Publisher
Elsevier Science
Year
2010
Tongue
English
Weight
556 KB
Volume
268
Category
Article
ISSN
0168-583X

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A molecular dynamics simulation study of
โœ M. Chalaris; J. Samios ๐Ÿ“‚ Article ๐Ÿ“… 1998 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 717 KB

The molecular dynamics simulation of Li +-CI" ion pair dissolved in liquid N-N dimethylformamide (DMF-d7) has been performed in order to study the mobility and the solvation structure of these ions in the solution at room temperature. The calculations were based upon an optimized 6-site effective po