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Journal of Molecular Graphics & Modelling|May 26, 2023
Host-guest coupling to potentially increase the bio-accessibility of 1-(2-chloroethyl)-3-cyclohexyl-1-nitrosourea by nanocarrier graphyne for brain tumor therapy, a comprehensive quantum mechanics studyMaroof Ahmad Khan, Shehwas Kalsoom, Ali Raza Ayub, et al.International Journal of Biological Macromolecules|December 5, 2025
Cactus cladodes as a renewable source of cellulose for the adsorption of Safranin O and Acid Blue 25 dyes: Optimization of extraction parameters, comprehensive experimental investigation, and mechanistic interpretation via Density Functional Theory (DFT)Soukaina El Bourachdi, Abdelhay El Amri, Ali Raza Ayub, et al.Journal of Molecular Graphics & Modelling|May 26, 2024
A theoretical investigation for improving the performance of non-fullerene organic solar cells through side-chain engineering of BTR non-fused-ring electron acceptorsSidra Moeed, R Bousbih, Ali Raza Ayub, et al.Pageof 3