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Showing 1 to 1 of 1 for “"vdW-corrected DFT"”.
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Density Functional Theory Study of Aromatic Adsorption on Iron Surfaces
… iron surfaces using density functional theory (DFT) calculations. The adsorbates studied are benzene ($C_{6}H_{6}$), naphthalene ($C_{8}H_{10}$) and quinolinium ($C_{7}H_{10}N^{+}$) as well as a molecule composed of these fragments known to inhibit acid corrosion on steels used in the oil and …