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Ab-initio molecular dynamics simulations of amorphous silicon

✍ Scribed by Fumiko Yonezawa; Shoichi Sakamoto; Motoo Hori


Book ID
117146953
Publisher
Elsevier Science
Year
1991
Tongue
English
Weight
374 KB
Volume
137-138
Category
Article
ISSN
0022-3093

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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