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Ab Initio Molecular Dynamics Simulation of NO Reactivity on the CaO(001) Surface

โœ Scribed by Di Valentin, Cristiana; Pacchioni, Gianfranco; Bernasconi, Marco


Book ID
126201021
Publisher
American Chemical Society
Year
2006
Tongue
English
Weight
261 KB
Volume
110
Category
Article
ISSN
0022-3654

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Ab initio molecular dynamics simulations
โœ Filippo De Angelis; Simona Fantacci; Antonio Sgamellotti ๐Ÿ“‚ Article ๐Ÿ“… 2006 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 724 KB

The energetics and reaction mechanism of prototypical organometallic reactions have been investigated by combining static and dynamic density functional calculations, based on the Car-Parrinello method. Such an approach allows us to dynamically sample the potential energy surface of the reactive sys