Computational study of the gas phase reaction of hydrogen azide and corannulene: A DFT study

Fenton oxidation treatment of recalcitrant dye in fluidized bed reactor: Role of SiO2 as carrier and its interaction with fenton's reagent

“…Recent developments in the field of computational chemistry have provided a theoretical platform to understand the chemical reactivity as well as thermodynamic feasibilities of interacting molecules. Quantum chemical methods use the concept of density functional theory (DFT) to predict the structural properties and chemical reactivity of molecules participating in a chemical reaction . Works considering the quantum chemical calculations of the Fenton oxidation are few and mainly focused on the quantitative structure, activity relationships, reaction kinetics and degradation mechanism .…”