Asiri, J. A., W. M. I. Hasan, A. Jedidi, S. A. Elroby, S. G. Aziz, and O. I. Osman, "Could organoaluminium complexes act as prominent TADF emitters for designing efficient diode devices? A DFT/TDA simulation study", Chemical Physics, vol. 591, 2025.
Helaly, A. A., B. A. Babgi, Y. Kobayashi, R. K. Rai, E. M. M. Ali, A. A. Kalantan, W. M. I. Hassan, M. A. Hussien, and M. M. I. Ismail, "Salen-Type Copper(II) Complexes: Synthesis, Characterization, Computational Studies, Molecular Docking, Anticancer Potential, and Pharmacokinetic Prediction", ChemistryOpen, 2025.
Jedidi, A., Y. Alzahrani, S. G. Aziz, O. I. Osman, S. A. Elroby, W. M. I. Hassan, and K. A. Soliman, "The role of carbon doped and non-noble metal decorated p-BN2 for the adsorption of H2S and SO2 gases", Computational and Theoretical Chemistry, vol. 1242, 2024.
Alotaibi, N. O., S. G. Aziz, W. M. I. Hassan, O. I. Osman, S. A. Elroby, and A. Jedidi, "Theoretical investigation of the structural stability and electronic properties of Cu13-xMx and Cu55-xMx (M = Ni, In, Sn, Sb, x = 1–12) nanoparticles: a DFT approach", Structural Chemistry, vol. 35, issue 4, pp. 1123-1139, 2024.
Islam, M. R., O. I. Osman, and W. M. I. Hassan, "Identifying novel therapeutic inhibitors to target FMS-like tyrosine kinase-3 (FLT3) against acute myeloid leukemia: a molecular docking, molecular dynamics, and DFT study", Journal of Biomolecular Structure and Dynamics, vol. 42, issue 1, pp. 82-100, 2024.
Abou-Elyazed, A. S., A. K. F. Shaban, A. I. Osman, L. A. Heikal, H. F. M. Mohamed, W. M. I. Hassan, A. M. El-Nahas, B. E. Keshta, and A. S. Hamouda, "Comparative catalytic efficacy of cost-effective MIL-101(Cr) based PET waste for biodiesel production", Current Research in Green and Sustainable Chemistry, vol. 8, 2024.
Elroby, S. A., K. H. Aloufi, S. G. Aziz, A. Jedidi, W. I. Hassan, and O. I. Osman, "Substituent effect on the intramolecular hydrogen bond and the proton transfer process in pyrimidine azo dye : A computional study", Results in Chemistry, vol. 6, 2023.
Khattab, E. - S. R., W. M. I. Hassan, T. S. El-Shazly, M. A. M. Ibrahim, and S. A. S. Rehim, "Comparative study for effect of Ti, Nb and W incorporation on the electronic and optical properties of pristine hafnia (m-HfO2): DFT theoretical prospective", Journal of Computational Electronics, vol. 22, issue 6, pp. 1615-1625, 2023.
Asiri, J. A., W. M. I. Hasan, A. Jedidi, S. A. Elroby, S. G. Aziz, and O. I. Osman, "Organoboron Complexes as Thermally Activated Delayed Fluorescence (TADF) Materials for Organic Light-Emitting Diodes (OLEDs): A Computational Study", Molecules, vol. 28, issue 19, 2023.
Elroby, S. A., O. I. Osman, A. Jedidi, W. I. Hassan, S. G. Aziz, and R. Hilal, "A TD-DFT/DFT study on the ESIPT and photophysical properties of symmetrical 2-hydroxybenzilidene1,3-diamines derivatives", Vietnam Journal of Chemistry, vol. 61, issue 5, pp. 612-620, 2023.