Browsing by Subject "Ab Initio"

Browsing by Subject "Ab Initio"

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  • Clays and Clay Minerals, Vol. 55, No. 2, 220–232, 2007. 
    Tunega, Daniel; Goodman, Bernard A.; Haberhauer, Georg; Reichenauer, Thomas G.; Gerzabek, Martin H.; Lischka, Hans (The Clay Minerals SocietyThe Clay Minerals Society, 2007)
    An ab initio theoretical approach has been used to calculate optimized geometries and the relative energies of various compositional arrangements in structures of dioctahedral smectites based on models consisting of two ...