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Electronic and atomic structures of supercritical fluid selenium: ab initio molecular dynamics simulations

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


Book ID
117146188
Publisher
Elsevier Science
Year
2002
Tongue
English
Weight
240 KB
Volume
312-314
Category
Article
ISSN
0022-3093

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Molecular dynamics simulation of supercr
✍ Seiji Tsuzuki; Tadafumi Uchimaru; Masuhiro Mikami; Kazutoshi Tanabe; Takeshi Sak πŸ“‚ Article πŸ“… 1996 πŸ› Elsevier Science 🌐 English βš– 214 KB

The properties of supercritical fluid carbon dioxide were predicted satisfactorily by molecular dynamics simulations using a model potential from ab initio calculations. The model potential was obtained from the interaction energies of dimers calculated at the MP2/6-311 + G(2df)-level. The pressures