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: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:Sayle, TXT; Caddeo, F; Monama, Nkwe O; Kgatwane, KM; Ngoepe, PE; Sayle, DCDate:2015Molecular dynamics (MD) simulations of the charging of Li2MnO3 reveal that the reason nanocrystalline-Li2MnO3 is electrochemically active, in contrast to the parent bulk-Li2MnO3, is because in the nanomaterial the tunnels, in which the Li ...Read more