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Browsing by Subject "USPEX"

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    Stability of NNO and NPO nanotube crystals 

    An, Qi; Xiao, Hai; Goddard III, William A.; Meng, Xiangying (American Chemical Society, 2014)
    We combine the USPEX evolution searching method with density functional theory using dispersion corrections (DFT-ulg) to predict the crystal structure of the NNO extended solid at high pressures (from 100 to 500 GPa). We ...