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Quantum Chemical Studies on the Corrosion Inhibition of Fe78B13Si9 glassy alloy in Na2SO4 Solution of Some Thiosemicarbazone Derivatives
(ESG, 2018)
In this study, the density functional theory (DFT) at the gradient-corrected correlation functional of Lee-Yang-Parr (B3LYP) functional with 6-311++G(2d,2p), correlation-consistent, polarized valence, X-zeta (cc-pVTZ) basis ...