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Now showing items 11-13 of 13
Determination of corrosion inhibition effects of amino acids: Quantum chemical and molecular dynamic simulation study
(ELSEVIER SCIENCE BV, 2016)
Amino acids are biologically important organic compounds in the human body which contain two important functional groups namely: -NH2 (amine) and -COOH (carboxylic acid) in their structures. In the present work, corrosion ...
Analysis of paramagnetic 3d ions (Cr3+ and Fe3+) centers in fluoroelpasolite Cs2NaGaF6 crystal by both DFT and SPM calculations
(ELSEVIER SCIENCE BV, 2018)
The structural properties of 3d ions (Cr3+ and Fe3+) centers in Cs2NaGaF6 have been investigated by performing density functional theory (DFT) and semi-empirical superposition model (SPM) calculations. The local geometry ...
In situ synthesis, electrochemical, surface morphological, UV-visible, DFT and Monte Carlo simulations of novel 5-substituted-8-hydroxyquinoline for corrosion protection of carbon steel in a hydrochloric acid solution
(ELSEVIER SCIENCE BV, 2019)
Two new organic compounds based on 8-hydroxyquinoline have been successfully synthesized, and characterized by FT-IR, 1H, C-13 NMR and Elemental analysis. The synthesized compounds namely tert-butyl((8-hydroxyquinolin-5- ...