articleTop 1% cited
Evaluating electronic structure of quinazolinone and pyrimidinone molecules for its corrosion inhibition effectiveness on target specific mild steel in the acidic medium: A combined DFT and MD simulation study
Journal of Molecular Liquids · 2016 · Vol. 224 · pp. 629–638
Sourav Kr. Saha(Central Mechanical Engineering Research Institute)Manilal Murmu(Academy of Scientific and Innovative Research)Naresh Chandra Murmu(Central Mechanical Engineering Research Institute)Priyabrata Banerjee✉(Central Mechanical Engineering Research Institute)
Corrosion Behavior and InhibitionConcrete Corrosion and DurabilitySynthesis and Characterization of Heterocyclic CompoundsQuinazolinoneChemistryMoleculeDensity functional theoryMetalCorrosion inhibitorComputational chemistryAtom (system on chip)Quantum chemicalIon
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References
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Density functional theory (DFT) as a powerful tool for designing new organic corrosion inhibitors. Part 1: An overview
Corrosion Science · 2015 · 1,236 citations
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Study of the mechanism and inhibiting efficiency of 3,5-bis(4-methylthiophenyl)-4H-1,2,4-triazole on mild steel corrosion in acidic media
Corrosion Science · 2002 · 708 citations
Fully optimized contracted Gaussian basis sets of triple zeta valence quality for atoms Li to Kr
The Journal of Chemical Physics · 1994 · 9,067 citations
Fully optimized contracted Gaussian basis sets for atoms Li to Kr
The Journal of Chemical Physics · 1992 · 9,499 citations
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