Browsing Colleges and Schools by Subject "ab-initio"
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(2009-05-15)In thiswork we present the development of a method for the prediciton of finite temperature elastic and thermodynamic properties of cubic, non-magnetic unary and binary metals from first principles calculations. Vibrational, ...
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(2009-05-15)Metal ions are important for medical, environmental and catalytic applications. They are used as precursor molecules for the manufacture of metal nanocatalysts, which are promising materials for an array of biomedical, ...