Publications

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2021
Heikal, L. A., W. M. I. Hassan, A. S. Hamouda, H. F. M. Mohamed, A. H. El-shazly, and M. A. Ibrahim, "Metal−organic Frameworks for Hydrogen Storage: Theoretical Prospective", Egyptian Journal of Chemistry, vol. 64, issue 3, pp. 1133-1140, 2021.
2020
Alam, M. R., M. B. Salim, G. Alwarappan, A. Bhandari, S. Patil, S. Alfalah, M. Shibl, W. Hassan, R. Nekovei, and A. Verma, "TDDFT Studies on Sheet Size-Dependency of Optoelectronic Properties of 2D Silicon Doped with Alkali Metals", IEEE International Conference on Nano/Micro Engineered and Molecular Systems (NEMS), San Diego, CA, USA, 27-30 Sept. 2020.
Allehyani, B. H., W. I. Hassan, S. G. Aziz, R. H. Hilal, O. Kuhn, and S. I. Bokarev, "Solvation and speciation of cobalt(II). A theoretical X-ray absorption and RIXS study", Chemical Physics, vol. 532, issue 110681, 2020.
Farghaly, T. A., I. M. Abbas, W. M. I. Hassan, M. S. Lotfy, N. T. Al-Qurashi, and B. T. Hadda, "Structure Determination and Quantum Chemical Analysis of 1,3-Dipolar Cycloaddition of Nitrile Imines and New Dipolarophiles and POM Analyses of the Products as Potential Breast Cancer Inhibitors", Russian Journal of Organic Chemistry, vol. 56, issue 6, pp. 1258–1271, 2020.
2019
Ahmad, Y. H., A. T. Mohamed, W. M. I. Hassan, A. Soliman, K. A. Mahmoud, A. S. AlJaber, and S. Y. Al-Qaradawi, "Bimetallic palladium-supported halloysite nanotubes for low temperature CO oxidation: Experimental and DFT insights", Applied Surface Science, vol. 493, pp. 70-80, 2019.
Diab, H. M., W. M. I. Hassan, I. A. Abdelhamid, and A. H. M. Elwahy, "Experimental and theoretical study on the regioselective synthesis and reaction of some bis- and poly(3- mercapto-1,2,4-triazin-5(4H)-one) derivatives", Journal of Molecular Structure, vol. 1197, pp. 244-261, 2019.
El-Haddad, M. A. M., B. A. Radwan, M. H. Sliem, W. M. I. Hassan, and A. M. Abdullah, "Highly efficient eco-friendly corrosion inhibitor for mild steel in 5 M HCl at elevated temperatures: experimental & molecular dynamics study", Scientific Reports, vol. 9(1), issue 3695, pp. 1-15, 2019.
Alwarappan, G., M. R. Alam, W. M. I. Hassan, M. F. Shibl, S. Alfalah, S. Patil, R. Nekovei, and A. Verma, "Role of organic cation in modern lead-based perovskites", Solar Energy, vol. 189, pp. 86-93, 2019.
AboDena, A. S., Z. A. Muhammad, and W. M. I. Hassan, "Spectroscopic, DFT studies and electronic properties of novel functionalized bis-1,3,4-thiadiazoles", Chemical Papers, vol. 73, issue 11, pp. 2803-2812, 2019.
2018
El-Shazly, T. S., W. M. Hassan, S. S. Abd-el-Rehim, and N. K. Allam, "Optical and electronic properties of niobium oxynitrides with various N/O ratios: insights from first-principles calculations", Journal of Photonics for Energy, vol. 8, no. 2: International Society for Optics and Photonics, pp. 026501, 2018. Abstract
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Aziz, S. G., O. I. Osman, S. A. Elroby, W. M. I. Hassan, A. Jedidi, and R. H. Hilal, "Proton-coupled electron transfer in dye-sensitized solar cells: a theoretical perspective", Struct Chem, vol. 29, issue 4, pp. 983-997, 2018.
Bhandari, A. S., W. M. I. Hassan, N. Al‐Hashimi, M. F. Shibl, S. R. Patil, and A. Verma, "Role of doping and sheet size in tailoring optoelectronic properties of germanene: A TDDFT study", Int. J. Quantum Chem., vol. 118, issue 19, pp. e25700, 2018.
Zayed, E. M., G. G. Mohamed, W. M. I. Hassan, A. K. Elkholy, and H. Moustafa, "Spectroscopic, thermal, biological activity, molecular docking and density functional theoretical investigation of novel bis Schiff base complexes", Applied Organometallic Chemistry, vol. 32, issue 7, pp. e4375 1-20, 2018.
2017
Bhandari, A., S. Alfalah, W. M. I. Hassan, N. Al-Hashimi, S. Patil, R. Nekovei, and A. Verma, " TDDFT Studies on Effects of the Size on Optoelectronic Properties of 2D Germanene Sheets", 17th IEEE International Conference on Nanotechnology (IEEE NANO), Pittsburgh, PA JUL 25-28, 2017, pp. 921-924, 2017. tddft_studies_on_effects_of_the_size_on_optoelectronic_properties_of_2d_germanene_sheets.pdf
Alfalah, S., W. M. I. Hassan, A. Verma, N. Al.-Hashimi, M. M. Khader, and R. Nekovei, "CO2 Reduction to Renewable Hydrocarbon Fuel—Mimicking Natural Photosynthesis", MRS ADVANCES, vol. 2, issue 55, pp. 3383-3388, 2017.
2016
Sharmoukh, W., W. M. I. Hassan, P. C. Gros, and N. K. Allam, "Design and synthesis of new Ru-complexes as potential photo-sensitizers: experimental and TD-DFT insights", RSC Adv., vol. 6, pp. 69647-69657, 2016. 9.pdf
El-Shazly, T. S., W. M. I. Hassan, S. A. S. Rehim, and N. K. Allam, "DFT insights into the electronic and optical properties of fluorine-doped monoclinic niobium pentoxide (B-Nb2O5:F)", Appl. Phys. A, vol. 122, issue 859, pp. 1-7, 2016. 26.pdf
Hassan, W. M. I., M. P. Anantram, R. Nekovei, M. M. Khader, and A. Verma, "Tailoring optical absorption in silicon nanostructures from UV to visible light: A TDDFT study", Solar Energy, vol. 126, pp. 44-52, 2016. Full Text.pdf
Dena, A. A. S., and W. M. I. Hassan, "Experimental and quantum mechanical studies on the ion–pair of levocetirizine and bromocresol green in aqueous solutions", Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, vol. 163, pp. 108 - 114, 2016. AbstractWebsite
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El-Bindary, A. A., G. G. Mohamed, A. Z. El-Sonbati, M. A. Diab, W. M. I. Hassan, S. M. Morgan, and A. K. Elkholy, "Geometrical structure, potentiometric, molecular docking and thermodynamic studies of azo dye ligand and its metal complexes", Journal of Molecular Liquids, vol. 218, pp. 138 - 149, 2016. AbstractWebsite
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El-Sonbati, A. Z., A. A. El-Bindary, G. G. Mohamed, S. M. Morgan, W. M. I. Hassan, and A. K. Elkholy, "Geometrical structures, thermal properties and antimicrobial activity studies of azodye complexes", Journal of Molecular Liquids, vol. 218, pp. 16 - 34, 2016. AbstractWebsite
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2015
Eid, S., and W. M. I. Hassan, "Chemical and Theoretical Studies for Corrosion Inhibition of Magnesium in Hydrochloric Acid by Tween 80 Surfactant", Int. J. Electrochem. Sci, vol. 10, pp. 8017-8027, 2015. Full Text.pdf
El-Sonbati, A. Z., G. G. Mohamed, A. A. El-Bindary, W. M. I. Hassan, and A. K. Elkholy, "Geometrical structure, molecular docking, potentiometric and thermodynamic studies of 3-aminophenol azodye and its metal complexes", Journal of Molecular Liquids, vol. 209, pp. 625-634, 2015.
Abu-Eittah, R. H., S. El-Taher, W. Hassan, and M. Noamaan, "A study on the electronic spectra of some 2-azidobenzothiazoles, TD–DFT treatment", Spectrochimica Acta Part A, vol. 151, pp. 916-925, 2015.
El-Sonbati, A. Z., G. G. Mohamed, A. A. El-Bindary, W. M. I. Hassan, M. A. Diab, S. M. Morgan, and A. K. Elkholy, "Supramolecular structure, molecular docking and thermal properties of azo dye complexes", Journal of Molecular Liquids, vol. 212, pp. 487-502, 2015.