South African Journal of Chemistry

Articles

• Africa-UK Partnership for the Computer-aided Development of Sustainable Catalysts

  David Santos-Carballal, Cornelia G.C.E. van Sittert, Nora H. de Leeuw

  1-2

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• Controlling the Lithium Intercalation Voltage in the Li(Mn_1–xNix)₂O₄ Spinel via Tuning of the Ni Concentration: a Density Functional Theory Study

  Kemeridge T. Malatji, David Santos-Carballal, Umberto Terranova, Phuti E. Ngoepe, Nora H. de Leeuw

  3–7

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• DFT+U Study of the Electronic, Magnetic and Mechanical Properties of Co, CoO, and Co₃O₄

  Abdelaziz Cadi-Essadek, Alberto Roldan, David Santos-Carballal, Phuti E. Ngoepe, Michael Claeys, Nora H. de Leeuw

  8–16

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• The Thermal Agitated Phase Transitions on the Ti32 Nanocluster: a Molecular Dynamics Simulation Study

  Tshegofatso M. Phaahla, Alexey A. Sokol, Charles R.A. Catlow, Scott M. Woodley, Phuti E. Ngoepe, Hasani R. Chauke

  17–22

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• Approaching Bulk from the Nanoscale: Extrapolation of Binding Energy from Rock-Salt Cuts of Alkaline Earth Metal Oxides

  Susanne G.E.T. Escher, Helen D. Duncan, Alexey A. Sokol, Scott M. Woodley

  23–29

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• H-FER-Catalyzed Conversion of Methanol to Ethanol and Dimethyl Ether: a First-Principles DFT Study

  Cecil H. Botchway, Richard Tia, Evans Adei, Nelson Y. Dzade, Nora H. de Leeuw

  30–35

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• Thermodynamics of the Atomic Distribution in Pt₃Pd₂, Pt₂Pd₃ and their Corresponding (111) Surfaces

  Kyle Meerholz, David Santos-Carballal, Umberto Terranova, Anzel Falch, Cornelia G.C.E. van Sittert, Nora H. de Leeuw

  36–41

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• The Carbonate-catalyzed Transesterification of Sunflower Oil for Biodiesel Production: in situ Monitoring and Density Functional Theory Calculations

  M. Nyepetsi, F. Mbaiwa, O.A. Oyetunji, N.Y. Dzade, N.H. de Leeuw

  42–49

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• Catalytic Hydrogenation of Sorbic Acid using Pyrazolyl Palladium(II) and Nickel(II) Complexes as Precatalysts

  Oluwasegun E. Olaoye, Olayinka Oyetunji, Banothile C.E. Makhubela, Apollinaire Muyaneza, Gopendra Kumar, James Darkwa

  50–56

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• Competitive Adsorption of H₂O and SO₂ on Catalytic Platinum Surfaces: a Density Functional Theory Study

  Marietjie J. Ungerer, David Santos-Carballa, Cornelia G.C.E. van Sittert, Nora H. de Leeuw

  57–68

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• Density Functional Theory Study of the Adsorption of Oxygen and Hydrogen on 3d Transition Metal Surfaces with Varying Magnetic Ordering

  Mogamat A. Peck, David Santos-Carballal, Nora H. de Leeuw, Michael Claeys

  69–72

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