Browsing Natural and Agricultural Sciences by Subject "Density functional theory"
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Electrochemical and computational studies of benzothiophene compounds as corrosion inhibitors of mild steel in 1 M hydrochloric acid
(North-West University (South Africa), 2022)In the study, five benzothiophene derivatives were used as corrosion inhibitors for mild steel in a 1 M hydrochloric acid solution. The molecules have the same benzothiophene ring and only differ in the substituents attached ... -
Formation of prebiotic hydrogen cyanide dimers in an astrophysical environment
(North-West University (South Africa), 2019)The past half-century has seen much advancement in the fields of astronomy and astrochemistry, but an emerging and highly interdisciplinary field, known as astrobiology, now seeks to answer one of the oldest and most ... -
The speciation and solvent extraction of zirconium and hafnium : a computational and experimental approach
(North-West University (South Africa), Potchefstroom Campus, 2015)Zirconium and hafnium have important applications within the nuclear industry, where zirconium is used to clad the uranium fuel rod tubes that are used during nuclear reactions and hafnium is used in the control rods which ...