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Structure of pure metallic nanoclusters: Monte Carlo simulation and ab initio study

✍ Scribed by I. A. Hijazi; Y. H. Park

Book ID
111629853
Publisher
Springer
Year
2010
Tongue
English
Weight
567 KB
Volume
59
Category
Article
ISSN
1434-6060

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πŸ“œ SIMILAR VOLUMES

AB INITIO MO AND MONTE CARLO SIMULATION
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✍ Osamu Kikuchi; Toshio Watanabe; Yasushi Ogawa; Hideto Takase; Ohgi Takahashi πŸ“‚ Article πŸ“… 1997 πŸ› John Wiley and Sons 🌐 English βš– 190 KB πŸ‘ 2 views

The conformation of the L-alanine zwitterion (ALAZ) in aqueous solution was examined by an ab initio MO method including the solvent effect with the generalized Born (GB) equation. The geometry optimization with the 6-31++G\* basis set gave the (, ) = (80, 8) conformation as the most stable conforma