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S.Afr.j.chem. (Online) vol.74 Durban 2021  Research Articles | | | | | | · H-FER-Catalyzed Conversion of Methanol to Ethanol and Dimethyl Ether: a First-Principles DFT Study
Botchway, Cecil H.; Tia, Richard; Adei, Evans; Dzade, Nelson Y.; de Leeuw, Nora H.
| | | | | | · The Carbonate-catalyzed Transesterification of Sunflower Oil for Biodiesel Production: in situ Monitoring and Density Functional Theory Calculations
Nyepetsi, M.; Mbaiwa, F.; Oyetunji, O.A.; Dzade, N.Y.; de Leeuw, N.H.
| | | | | | · Catalytic Hydrogenation of Sorbic Acid using Pyrazolyl Palladium(II) and Nickel(II) Complexes as Precatalysts
Olaoye, Oluwasegun E.; Oyetunji, Olayinka; Makhubela, Banothile C.E.; Muyaneza, Apollinaire; Kumar, Gopendra; Darkwa, James
| | | | | | · Africa-UK Partnership for the Computer-aided Development of Sustainable Catalysts
Santos-Carballal, David; van Sittert, Cornelia G.C.E.; de Leeuw, Nora H.
| | | | | | · DFT+U Study of the Electronic, Magnetic and Mechanical Properties of Co, CoO, and Co3O4
Cadi-Essadek, Abdelaziz; Roldan, Alberto; Santos-Carballal, David; Ngoepe, Phuti E.; Claeys, Michael; de Leeuw, Nora H.
| | | | | | · Controlling the Lithium Intercalation Voltage in the Li(Mn1-xNix)2O4 Spinel via Tuning of the Ni Concentration: a Density Functional Theory Study
Malatji, Kemeridge T.; Santos-Carballal, David; Terranova, Umberto; Ngoepe, Phuti E.; de Leeuw, Nora H.
| | | | | | · Thermodynamics of the Atomic Distribution in Pt3Pd2, Pt2Pd3 and their Corresponding (111) Surfaces
Meerholz, Kyle; Santos-Carballal, David; Terranova, Umberto; Falch, Anzel; van Sittert, Cornelia G.C.E.; de Leeuw, Nora H.
| | | | | | · Competitive Adsorption of H2O and SO2 on Catalytic Platinum Surfaces: a Density Functional Theory Study
Ungerer, Marietjie J.; Santos-Carballal, David; van Sittert, Cornelia G.C.E.; de Leeuw, Nora H.
| | | | | | · Density Functional Theory Study of the Adsorption of Oxygen and Hydrogen on 3d Transition Metal Surfaces with Varying Magnetic Ordering
Peck, Mogamat A.; Santos-Carballal, David; de Leeuw, Nora H.; Claeys, Michael
| | | | | | · The Thermal Agitated Phase Transitions on the Ti32 Nanocluster: a Molecular Dynamics Simulation Study
Phaahla, Tshegofatso M.; Sokol, Alexey A.; Catlow, Charles R.A.; Woodley, Scott M.; Ngoepe, Phuti E.; Chauke, Hasani R.
| | | | | | · Approaching Bulk from the Nanoscale: Extrapolation of Binding Energy from Rock-Salt Cuts of Alkaline Earth Metal Oxides
Escher, Susanne G.E.T.; Duncan, Helen D.; Sokol, Alexey A.; Woodley, Scott M.
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