• Computer modelling of transition metal sulphide (FeS₂) 

  Mehlape, Mofuti Amos (2007)

  The aim of this thesis is to study the structure and reactivity of FeS2 (pyrite).The transition metal sulphide, FeS2 crystallizes into cubic (pyrite) and orthorhombic (marcasite), is an important member of the sulphides ...
• Computer modelling of pure and doped titanium dioxide in anatase structure 

  Matshaba, Malili Gideon (2006)

  The structural, electronic and optical properties of titanium dioxide (TiO2) in anatase phase have been studied by first-principle self-consistent local density approximation. Norm-conserving pseudopotentials were utilized ...
• Computational modelling studies of titanium TiN (N = 2-32) nanoclusters 

  Phaahla, Tshegofatso Michael (2022)

  Transition metal nanoclusters have attracted a significant attention in both theoretical and experimental studies due to their unique properties such as structural, electronic and magnetic. These properties are distinct, ...
• Computational modelling of martesitic transformation of TiPd memory alloys 

  Diale, Ramogohlo Given (2021)

  Titanium-based shape memory alloys have attracted a lot of attention due to their important technological applications including actuator devices, electronics, and medical stents. This is due to their shape memory effects ...
• Large scale simulation studies of lithiated Li-Mn-O nanoarchitectures 

  Shibiri, Beauty (2022)

  The vast majority of typical cathode materials for lithium ion batteries suffers from severe specific capacity due to structural changes that occur during the process of cycling, which may lead to fractures within the ...
• Inhition of corrosion by glycerol stearate on selected metals 

  Pesha, Thabo (2023)

  Using “gravimetric analysis, potentiodynamic polarisation (PDP), and electrochemical impedance spectroscopy (EIS), an investigation into the corrosion prevention properties of the metals aluminium (Al), mild steel (MS), ...
• Atomistic simulation studies of nickel and cobalt doped manganese-based cathode materials 

  Tsebesebe, Nkgaphe Tebatjo (2021)

  The stead-fast demand for sustainable lithium-ion batteries (LIB) with competitive electrochemical properties, safety, reduced costs, and long-life cycle, calls for intensive efforts towards the development of new battery ...
• Density functional theory study of (110)B-MnO2, B-TiO, and b-VO2, surface in metal - air batteries 

  Maenetja, Khomotso Portia (2017)

  Density functional theory (DFT) study is employed in order to investigate the surfaces of, β-MnO2, β-TiO2 and β-VO2 (β-MO2) which act as catalysts in Li/Na-air batteries. Adsorption and co-adsorption of metal (Li/Na) and ...
• Removal of selected toxic elements by surface modified multi-walled carbon nanotubes from contaminated groundwater in Sekhukhune, Limpopo 

  Thobakgale, Ruth Dipuo (2022)

  Water contamination caused by toxic elements has serious human health and ecological implications. The increasing quantity of toxic elements in surface and groundwater is currently an area of greater concern, especially ...
• Preparation of poly (vinylindene fluoride-co-hexafluoriproylene) composite membranes for treatment of water hardness 

  Ramollo, Khaleke Veronicah (2022)

  Calcium and magnesium are two dominant species that contribute to water hardness. The aim of this study was to develop a poly (vinylidene fluoride-co hexafluoropropylene) (PVDF-HFP) composite membrane for treatment of ...
• Synthesis, characterisation and modelling of two-dimensional hexagonal boron nitride nanosheets for gas sensing 

  Kekana, Magopa Tshepho Mcdonald (2022)

  The gas sensing performance of two-dimensional (2D) hexagonal boron nitride nanosheets (h-BNNSs) has being studied by means of computational and experimental methods. The structural, stability and vacancies properties ...
• Design and synthesis of quinoxaline derivatives for medicinal application against breast cancer cells 

  Lekgau, Karabo (2021)

  Breast cancer is a malignant tumour that starts in the cells of the breast. Many studies revealed aromatase (CYP19A1) and cyclin-dependent kinase 2 (CDK2) as possible therapeutic targets regarding breast cancer treatment, ...
• The effect of Co (cobalt) and In (indium) combinational doping on the structural and optical properties of ZnO nanoparticles 

  Maswanganye, Mpho William. (2017)

  The undoped ZnO nanoparticles, In or Co single doped ZnO nanoparticles and the In and Co combinational doped ZnO nanoparticles were synthesised through sol-gel technique. The samples were characterised using XRD, TEM, ...
• Metal oxides modified multiwalled carbon nanotubes based biosensor for determination of hypoxanthine 

  Thole, Dina. (2022)

  Heart and Stroke Foundation South Africa (HSFSA) reports that about 17.3% of deaths in the country are associated with heart-related diseases and this rate is expected to increase to 41% by the year 2030. This severe ...
• Characteristics and mineralisation of platinum-group elements (PGE) in the upper group 2 chromitite (UG2) and merensky reefs at the Buffelshoek farm , Two rivers platinum mine: implications for platinum-group elements recovery 

  Pheeha, Lesetja Charles. (2022)

  The Two Rivers Platinum Mine (TRP) located in the Eastern Bushveld Igneous Complex is currently exploiting platinum-group elements (PGE) in the Upper Group 2 chromitite (UG2) Reef at the Dwarsrivier Farm. TRP has ...
• The geology and geochemistry of the Glentig Swaershoek and Alma formations in the Limpopo Province, South Africa 

  Makulana, Mulalo Melton (2020)

  The Glentig, Alma and Swaershoek Formations were deposited after the emplacement of the Bushveld igneous complex (BIC). The sediments accumulated in what is termed as the proto-basin of the Waterberg Group. The Glentig ...
• Computational modelling studies of ZrNb-X (X = Co, Sn) Alloys 

  Malebati, Magoja Martinus (2021)

  The ab initio density functional theory and molecular dynamics approach have been used to study the properties of Zr-based systems. In particular Zr-Nb, Zr-Nb-X (X = Co and Sn). We have calculated the structural, ...
• Density functional tightbinding studies of TiO2 polymorphs 

  Gandamipfa, Mulatedzi (2020)

  Titanium dioxide is among the most abundant materials and it has many of interesting physical and chemical properties (i.e., low density, high thermal and mechanical strength, insensitivity to corrosion) that make it a ...
• Computational modelling of TiPt and TiPtCo-M (M=Ta, V, Hf) shape memory alloys 

  Baloyi, Mphamela Enos (2021)

  First-principles density functional theory has been used to study the stabilities of binary TiPt, TiTa, TiNi and TiCo potential shape memory alloys. Furthermore, ternary alloys Ti50Pt50-xMx with V, Ta, Hf and quaternary ...
• Computational modelling studies of FeAl-X ALLOYS(X: Pt, Ru, Pd and Ag) 

  Mkhonto, Chrestinah Surrender (2020)

  In this work, we present first-principles calculation on the structural, thermodynamic, mechanical and electronic stabilities of Fe-Al and FeAl-X (X: Pt, Pd, Ru and Ag) alloys at lower and high temperatures. These systems ...

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