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Ab initio based empirical potential used to study the mechanical properties of molybdenum

✍ Scribed by Park, Hyoungki; Fellinger, Michael R.; Lenosky, Thomas J.; Tipton, William W.; Trinkle, Dallas R.; Rudin, Sven P.; Woodward, Christopher; Wilkins, John W.; Hennig, Richard G.


Book ID
111906858
Publisher
The American Physical Society
Year
2012
Tongue
English
Weight
544 KB
Volume
85
Category
Article
ISSN
1098-0121

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Previous 4-21G ab initio geometry optimizations of various conformations of the model dipeptides (N-acetyl "methyl amides) of glycine (GLY) and the alanine (ALA) have been used to help refine the empirical force constants and equilibrium geometry in the CHARMM force field for peptides. Conformationa