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Structure Property and Prediction of Novel Materials using Advanced Molecular Dynamics Techniques: Novel Carbons, Germaniums and High-Performance ThermoelectricsSelli, Daniele 06 August 2014 (has links) (PDF)
By means of advanced molecular dynamic techniques, we predict the stability of novel materials based on carbon, germanium and PbSe. This topological solutions have been studied and characterised at a DFT/DFTB level of theory and interesting optical, mechanical, electronic and heat transport properties have been pointed out.
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Structure Property and Prediction of Novel Materials using Advanced Molecular Dynamics Techniques: Novel Carbons, Germaniums and High-Performance ThermoelectricsSelli, Daniele 26 March 2014 (has links)
By means of advanced molecular dynamic techniques, we predict the stability of novel materials based on carbon, germanium and PbSe. This topological solutions have been studied and characterised at a DFT/DFTB level of theory and interesting optical, mechanical, electronic and heat transport properties have been pointed out.
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