Advanced Theory and Simulation to Guide the Development of CO2 Capture Solvents
Article in ACS Omega (April 2022)
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Hexadecyl trimethyl ammonium bromide‐modified 4‐mercaptopyridinde mixture for enhancement of corrosion resistance: Experimental and molecular dynamics simulation study
Article in International Journal of Chemical Kinetics (March 2021)
Corrosion Inhibition of Aluminium in Gas and Acid Media by Some Chalcone-Based N-(3-Aminopropyl)Imidazoles: TD-DFT-Based FMO, Conceptual DFT, QTAIM and EDA Studies
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