GENERAL ENQUIRIES: Tel: + 27 12 841 2911 | Email: callcentre@csir.co.za

Browsing by Author "Catlow, CRA"

Sort by: Order: Results:

  • Kganyago, KR; Ngoepe, PE; Catlow, CRA (Elsevier Science BV, 2003-03)
    Energetics of the anode system LiC6 compared to metallic lithium is calculated within the framework of local-density functional theory (LDA-DFT) techniques. Our results suggest that the energy of anode intercalation results ...
  • Ngoepe, PE; Catlow, CRA (Acad Science South Africa, 2005-09)
    The authors review computational modelling studies in materials resulting from the National Research Foundation-Royal Society collaboration. Initially, investigations were confined to transport and defect properties in ...
  • Sayle, TXT; Catlow, CRA; Maphanga, RR; Ngoepe, PE; Sayle, DC (American Chemical Society, 2005-09-21)
    Models of MnO2 nanoparticles, with full atomistic detail, have been generated using a simulated amorphization and recrystallization strategy. In particular, a 25,000-atom "cube" of MnO2 was amorphized (tension-induced) ...
  • Netshisaulu, TT; Chadwick, AV; Ngoepe, PE; Catlow, CRA (Institute of Physics Publishing Ltd, 2005-10-19)
    Mixed-cation superionic fluorites are exceptionally good F- ion conductors due to the mixed nature of the cation sublattice. In this study, the authors used the extended x-ray absorption fine structure (EXAFS) spectroscopy ...
  • Kganyago, KR; Ngoepe, PE; Catlow, CRA (American Physical Society, 2003-03-01)
    A systematic computational investigation of the new Chevrel phase, MgxMo6S8 for 0<=x<=2, a candidate for a high-energy density cathode in prototype rechargeable magnesium (Mg) battery systems is performed. A study within ...