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Structure of fluid Rb: Ab initio molecular-dynamics simulations

✍ Scribed by Fuyuki Shimojo; Masaru Aniya; Kozo Hoshino; Y. Zempo


Book ID
116670511
Publisher
Elsevier Science
Year
2007
Tongue
English
Weight
199 KB
Volume
353
Category
Article
ISSN
0022-3093

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πŸ“œ SIMILAR VOLUMES


Ab initio molecular dynamics simulations
✍ Filippo De Angelis; Simona Fantacci; Antonio Sgamellotti πŸ“‚ Article πŸ“… 2006 πŸ› Elsevier Science 🌐 English βš– 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