Browsing by Subject "Density Functional Theory"

Browsing by Subject "Density Functional Theory"

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  • Clays and Clay Minerals, Vol. 58, No. 1, 89–96, 2010. 
    Liu, Xiandong; Meijer, Evert Jan; Lu, Xiancai; Wang, Rucheng (The Clay Minerals SocietyThe Clay Minerals Society, 2010)
    In order to identify the influences imposed by Fe substitution, density functional theory-based Car-Parrinello molecular dynamics simulations were employed to study both oxidized and reduced Febearing smectites. The following ...
  • Clays and Clay Minerals, Vol. 58, No. 2, 174–187, 2010. 
    Berghout, Abid; Tunega, Daniel; Zaoui, Ali (The Clay Minerals SocietyThe Clay Minerals Society, 2010)
    Theoretical models of the mechanical properties of hydrated smectites, saturated with a variety of cations, are of much value in determining the potential for their use in various applications, including clay-polymer ...