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    DFT and computational chemical calculations; calix [4]arene; silica resin; methyl orange and methyl red dyes; equilibrium; kinetic and thermodynamic modelling studies1.IntroductionDyes are widely used in textile, paper, pharmaceutical, food, cosmetics, and chemical industries respectively [1]. Synthetic colourants are highly stable towards the light, biodegradation, and oxidation reaction due to their complex chemical structure and synthetic origin, which enhance their application in the industrial sector. It has been CONTACT Ranjhan Junejo ranjhanjunejo@yahoo.comINTERNATIONAL JOURNAL OF ENVIRONMENTAL ANALYTICAL CHEMISTRY 2023, VOL. 103, NO. 19, 8000–8016 https://doi.org/10.1080/03067319.2021.1979534© 2021 Informa UK Limited, trading as Taylor & Francis Group (1)