نتایج جستجو برای: ab initio calculations

تعداد نتایج: 147665  

Journal: :The Journal of chemical physics 2004
L Vocadlo D Alfè G D Price M J Gillan

Ab initio calculations of the melting properties of copper in the pressure range 0-100 GPa are reported. The ab initio total energies and ionic forces of systems representing solid and liquid copper are calculated using the projector augmented wave implementation of density functional theory with the generalized gradient approximation for exchange-correlation energy. An initial approximation to...

Journal: :American Journal of Biomedical Science & Research 2020

Journal: :Journal of Physics G: Nuclear and Particle Physics 2020

Journal: :Open Journal of Modelling and Simulation 2015

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