To determine the inhibition efficiency of a corrosion inhibitor, multiple experimental measurements need to be carried out, which is a time-consuming and resource-intensive task. On the other hand, quantum chemical methods are useful research tools for corrosion scientists. In this study, the corrosion inhibition effects of ampicillin and flucloxacillin at the molecular level were evaluated considering some descriptors by density functional theory (DFT) at B3LYP/6-311++G(d,p) level.
Primary Language | English |
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Subjects | Computational Chemistry |
Journal Section | Research Articles |
Authors | |
Publication Date | December 29, 2023 |
Acceptance Date | November 14, 2023 |
Published in Issue | Year 2023 Volume: 65 Issue: 2 |
Communications Faculty of Sciences University of Ankara Series B Chemistry and Chemical Engineering
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