Volume 7 (2024)
Volume 6 (2023)
Volume 5 (2022)
Volume 4 (2021)
Volume 3 (2020)
Volume 2 (2019)
Volume 1 (2018)
Keywords = Density functional theory
Number of Articles: 4
A Thermodynamic Investigation of the Interaction of Ferric (Fe3+) Ion with (100, 110) Pyrite and (001) Chalcopyrite Surfaces Using the Density Functional Theory Study
Volume 6, Issue 3 , July 2023, , Pages 301-310
Abstract
As a heterogeneous catalyst, Pyrite increases chalcopyrite oxidation by creating more cathodic points and enhancing electron transfer to ferric (Fe3+) ions. In this study, the interaction ... Read MoreA Search for Novel Antidiabetic Agents Using Ligand-Based Drug Design and Molecular Docking Studies Employing Human Intestinal Maltase-Glucoamylase as Model Enzyme
Volume 6, Issue 2 , April 2023, , Pages 155-171
Abstract
This study employed quantitative structure-activity relationship (QSAR) to predict the inhibitory activities of N-(alkyl/aryl)-2-chloro-4-nitro-5-[(4-nitrophenyl) sulfamoyl] benzamide ... Read MoreCorrosion Inhibitive Potentials of Some Amino Acid Derivatives of 1,4-Naphthoquinone–DFT Calculations
Volume 5, Issue 4 , October 2022, , Pages 263-270
Abstract
The ability of metallic compounds to be corroded when they react with the environment has been of interest as they are used in various industries and domestic applications. The corrosion ... Read MoreTheoretical Investigation to Corrosion Inhibition Efficiency of Some Chloroquine Derivatives Using Density Functional Theory
Volume 3, Issue 4 , July and August 2020, , Pages 485-492