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:Akintemi, EO; Govender, Krishna K; Singh, TDate:Feb 2022Density function theory calculations was used to determine the molecular parameters, electronic and chemical reactivity descriptors, spectroscopy, and non-linear optical properties, electronic dipole moment, polarizability and hyperpolarizability ...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