Author:Kganyago, KR; Ngoepe, PE; Catlow, CRADate:Mar 2003Energetics 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 in a small change ...Read more
Author:Wahab, OO; Olasunkanmi, LO; Govender, Krishna K; Govender, PPDate:Feb 2022The mechanisms of hydroxyl radical (·OH) degradation of disperse red 73 (DR73) dye were investigated using density functional theory (DFT) calculations. Comparative feasibility of ·OH attack at the azo (N=N) site or on a > C–N group was ...Read more
Author:Wahab, OO; Olasunkanmi, LO; Govender, Krishna; Govender, PPDate:Dec 2018Previous experimental studies had proposed two possible mechanisms, that is, N-N or C-N bond cleavage, for azo dye degradation. However, the relative feasibility of these mechanisms based on their energetics has not been properly explored. ...Read more
Author:Kiarii, EM; Govender, Krishna; Mamo, MA; Govender, PPDate:Oct 2018The world reliance on non-renewable and depleted energy resources has made the search for renewable and sustainable energy more significant. However, a theoretical study is necessary to give a more elaborate investigation of the electronic ...Read more
Author:Sebe, ID; Sithole, ME; Modiba, RosinahDate:Dec 2022Permanent magnet-based technologies are focusing on the use of t-phase magnetic alloys. The t-MnAl permanent magnetic alloys are interesting candidates to fill the performance gap between the expensive rare-earth-based magnets and the low ...Read more
Author:Miya, LE; Sithole, ME; Modiba, RosinahDate:Dec 2021The development of new Nd-Fe-B permanent magnets continues to be a pressing matter for the transition to a green economy. Permanent magnets have become significant in applications of highly efficient energy conversion machines and devices. ...Read more
Author:Tokarev, A; Avdeenkov, AV; Langmi, Henrietta W; Bessarabov, DGDate:Mar 2015Boron-substituted graphene decorated with potassium metal atoms was considered as a novel material for hydrogen storage. Density functional theory calculations were used to model key properties of the material, such as geometry, hydrogen ...Read more
Author:McDonald, Andre M; Van Wyk, MDate:Oct 2020A new approach to solving a more general formulation of the inverse Frobenius-Perron problem, which requires the construction of a one-dimensional ergodic map with prescribed invariant probability density function and power spectral density, ...Read more
Author:Nyangiwe, Nangamso N; Ouma, CN; Musee, NDate:Oct 2017Experimental studies on environmental processes such as aggregation, disaggregation, dissolution, surface transformation, and adsorption of engineered nanoparticles (ENPs) in the aquatic systems are reported to be influenced by their interactions ...Read more
Author:Wahab, OO; Olasunkanmi, LO; Govender, Krishna; Govender, PPDate:Jun 2019Effects of substituent groups on aqueous solubility, chemical reactivity and absorption wavelength of Disperse red 73 (DR73) were theoretically investigated using density functional theory (DFT) method. This study is in view of introducing ...Read more