Savaş Kaya

TL;DR: In this paper, density functional theory calculations were used to investigate the adsorption of three typical heterocyclic molecules, i.e., pyrrole, furan, and thiophene, on Fe(110) surface.

TL;DR: The mutually corroborated density functional theory (DFT) and molecular dynamics simulation methodology were employed to evaluate the inhibition performance of three thiourea derivatives on carbon steel corrosion, providing important atomic/molecular insights into the anticorrosive mechanism of inhibitor molecules.

TL;DR: 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 as mentioned in this paper.

TL;DR: In this article, the adsorption and corrosion inhibition properties of some quinoline derivatives were investigated using quantum chemical and molecular dynamics simulation approaches, and the results obtained in the study are in good agreement with experimental inhibition efficiency results earlier reported.

TL;DR: Electrochemical and simulation results based on density functional theory (DFT) calculation and molecular dynamics simulations supported the successful interfacial adsorption of DDA on Fe(1 1 0) surface and surface topography analysis strongly confirmed the electrochemical findings.