Browsing Faculty of Graduate Studies Online Theses by Subject "density functional theory"
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Experimental and Theoretical Investigation of Glass Ceramics: The Transparent Ferroelectric Nanocomposite LaBGeO5
(2019-04-02)The LaBGeO5 glass-ceramic composite is a transparent ferroelectric nanocomposite (TFN) material that has come under attention for its ferroelectric properties. LaBGeO5 crystals-in-glass can be formed through controlled ... -
MODELING DISPERSION INTERACTIONS ON METAL SURFACES USING THE EXCHANGE-HOLE DIPOLE MOMENT
(2018-07-23)Graphene is a two-dimensional material possessing unique electrical and physi- cal properties. London dispersion interactions play a significant role in its adsorp- tion and friction on metal surfaces. Accurate computational ...