Volume 6 (2024)
Volume 5 (2023)
Volume 4 (2022)
Volume 3 (2021)
Volume 2 (2020)
Volume 1 (2019)
Keywords = Density functional theory
Number of Articles: 4
Experimental and Theoretical Study on the Corrosion Inhibitive Potentials of Schiff Base of Aniline and Salicyaldehyde on mild steel in 0.5M HCl
Volume 2, Issue 4 , November 2020, , Pages 197-208
Abstract
The need to control and ultimately eradicate the scourge of metal corrosion has become necessary given the high incidence of deaths and loss of property resulting from it. The choice ... Read More
Computational Studies of Stability, Reactivity and Degradation Properties of Ephedrine; a Stimulant and Precursor of Illicit Drugs
Volume 2, Issue 2 , June 2020, , Pages 73-80
Abstract
Some of the most important properties of ephedrine (EPH) molecule, related to its stability, reactivity and degradation have been computationally addressed in this work. The study has ... Read More
Non-Covalent Interactions of N-(4-CarboxyPhenyl)Phthalimide with CNTs
Volume 2, Issue 1 , March 2020, , Pages 39-45
Abstract
Non-covalent interactions of N-(4-carboxyphenyl)phthalimide (CPP) with carbon nanotubes (CNTs) have been investigated to see the effects of interactions on the properties of CPP, which ... Read More
Adsorptions of Diatomic Gaseous Molecules (H2, N2 and CO) on the Surface of Li+@C16B8P8 Fullerene-Like Nanostructure: Computational Studies
Volume 1, Issue 1 , December 2019, , Pages 29-36