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Ab initio study of pressure-induced electronic band structure transition in Ge50Sn50 ordered alloy

โœ Scribed by Mengya Lv; Zhouwen Chen; Riping Liu


Book ID
113789394
Publisher
Elsevier Science
Year
2006
Tongue
English
Weight
137 KB
Volume
60
Category
Article
ISSN
0167-577X

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## Abstract The effect of solvation on the electronic structure of the ubiqutin protein was analyzed using the __ab initio__ fragment molecular orbital (FMO) method. FMO calculations were performed for the protein __in vacuo__, and the protein was immersed in an explicit solvent shell as thick as 1