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Ab-initio simulation of isolated screw dislocations in bcc Mo and Ta

โœ Scribed by Woodward, C.; Rao, S. I.


Book ID
126572415
Publisher
Taylor and Francis Group
Year
2001
Tongue
English
Weight
768 KB
Volume
81
Category
Article
ISSN
0141-8610

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โœ Osamu Kikuchi; Toshio Watanabe; Yasushi Ogawa; Hideto Takase; Ohgi Takahashi ๐Ÿ“‚ Article ๐Ÿ“… 1997 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 190 KB ๐Ÿ‘ 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