Publications

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2022
Elgengehi, S. M., S. El-Taher, and K. E. El-Kelany, "Adsorption of chlorine oxyanions, as water disinfectant by-products, on graphene flakes: A quantum chemical investigation", Surfaces and Interfaces, vol. 28, issue 101601, 2022.
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2021
Ibrahim, M. A. A., O. A. M. Ahmed, S. El-Taher, J. H. Al-Fahemi, N. A. M. Moussa, and H. Moustafa, "Cospatial σ‑Hole and Lone Pair Interactions of Square-Pyramidal Pentavalent Halogen Compounds with π‑Systems: A Quantum Mechanical Study", ACS Omega, issue 6, pp. 3319−3329, 2021.
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Elgengehi, S. M., K. E. El-Kelany, and S. El-Taher, "A DFT investigation of anion-π interactions between halogen oxyanions (XO3‾, X = Cl, Br, I) and aromatic pi-systems (benzene and coronene)", 5th International conference on advanced sciences ICAS5: IOP Conf. Series: Materials Science and Engineering, pp. 1046 (012017), 2021.
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Elgengehi, S. M., S. El-Taher, M. A. A. Ibrahim, and K. E. El-Kelany, "Unexpected favourable noncovalent interaction between chlorine oxyanions (ClOx- ; x = 1–4) and benzene: Benchmarking DFT and SAPT methods with respect to CCSD(T)", Computational and Theoretical Chemistry, vol. 1199, issue 113214, 2021.
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2020
Elgengehi, S. M., S. El-Taher, M. A. A. Ibrahim, J. K. Desmarais, and K. E. El-Kelany, "Graphene and graphene oxide as adsorbents for cadmium and lead heavy metals: A theoretical investigation", Applied Surface Science , vol. 507, pp. 145038, 2020.
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2019
Ibrahim, M. A. A., O. A. M. Ahmed, N. A. M. Moussa, S. El-Taher, and H. Moustafa, "Comparative investigation of interactions of hydrogen, halogen and tetrel bond donors with electron-rich and electron-deficient π-systems", RSC Advances, vol. 9, issue 56, pp. 32811-32820, 2019.
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2017
El-Taher, S., and M. Metwaly, "DFT and PCM-TD-DFT investigation of the electronic structures and spectra of 5-(3-phenyl-2-propenylidene)-2-thioxo-4-thiazolidinone derivatives", Journal of Molecular Structure, vol. 1134: Elsevier, pp. 840-850, 2017. Abstract
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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: Molecular and Biomolecular Spectroscopy, vol. 151: Elsevier, pp. 916-925, 2015. Abstract
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2014
Abu-Eittah, R. H., S. El-Taher, W. M. I. Hassan, and M. A. Noamaan, "A structural study on the azide–tetrazole equilibrium in the azidobenzothiazole system. DFT-treatment", Computational and Theoretical Chemistry, vol. 1033: Elsevier, pp. 52-59, 2014. Abstract
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2013
Hassan, W. M. I., S. El-Taher, and M. A. Noamaan, "Theoretical Study of the Substituent and Solvent Effects on Azide-Tetrazole Equilibrium of 2-Azido-1, 3-benzothiazoles", International Conference on Chemical, Agricultural and Medical Sciences (CAMS-2013), Kuala Lumpur (Malaysia)., Dec. 29-30, 2013. Abstract

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2012
Kodlaa, A., and S. El-Taher, "A DFT study on the structures and stabilities of As-doped Sin− 1 (n= 2–15) clusters", Computational and Theoretical Chemistry, vol. 992: Elsevier, pp. 134-141, 2012. Abstract
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2011
Metwally, N. H., and S. El-Taher, "Synthesis, theoretical study, and antimicrobial activity of novel polysubstituted thiazoles", Heterocycles, vol. 83, issue 5: Japan Institute of Heterocyclic Chemistry, pp. 1029-1040, 2011. Abstract
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2009
El-Taher, S., "Theoretical investigation of the oxidation pathways of HO•-initiated reactions of acrolein, methacrolein, and trans-crotonaldehyde", Canadian Journal of Chemistry, vol. 87, issue 12, pp. 1716-1726, 2009. Abstract
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2006
El-Taher, S., "Ab initio and DFT investigation of fluorinated methyl hydroperoxides: Structures, rotational barriers, and thermochemical properties", Journal of fluorine chemistry, vol. 127, issue 1: Elsevier, pp. 54-62, 2006. Abstract
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2005
El‐Taher, S., "Ab initio and DFT investigation of the structures and properties of chloromethyl and chlorofluoromethyl peroxyl radicals", International journal of quantum chemistry, vol. 102, issue 2: Wiley Online Library, pp. 178-188, 2005. Abstract
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2004
El‐Taher, S., and A. A. El‐Azhary, "Theoretical investigation of the structures and properties of fluoromethyl peroxyl radicals", International journal of quantum chemistry, vol. 98, issue 6: Wiley Online Library, pp. 502-514, 2004. Abstract
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2002
El-Taher, S., K. M. El-Sawy, and R. Hilal, "Electronic structure of some adenosine receptor antagonists. VQSAR investigation", Journal of chemical information and computer sciences, vol. 42, issue 2: ACS Publications, pp. 386-392, 2002. Abstract
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Moustafa, H., S. El‐Taher, M. F. Shibl, and R. Hilal, "Equilibrium geometry and gas‐phase proton affinity of 2‐thiouracil derivatives", International journal of quantum chemistry, vol. 87, issue 6: Wiley Online Library, pp. 378-388, 2002. Abstract
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2001
El‐Taher, S., "Ab initio study of reactions of hydroxyl radicals with chloro‐and fluoro‐substituted methanes", International Journal of Quantum Chemistry, vol. 84, issue 4: Wiley Online Library, pp. 426-440, 2001. Abstract
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El‐Taher, S., R. H. Hilal, and T. A. Albright, "An ab initio study of the structures and energetics of the planar ground and 90°‐twisted excited states of substituted ethylenes", International Journal of Quantum Chemistry, vol. 82, issue 5: Wiley Online Library, pp. 242-254, 2001. Abstract
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2000
El‐Taher, S., and A. A. Mohamed, "Theoretical study on peroxyl radical additions to methyl‐substituted ethenes", International Journal of Quantum Chemistry, vol. 77, issue 4: Wiley Online Library, pp. 761-771, 2000. Abstract
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1999
El-Taher, S., "Properties, Dynamics, and Electronic Structure of Atoms and Molecules-Theoretical Study on the Gas-Phase Reactivity of Halogenated Alkylperoxyl Radicals Toward Alkenes", International Journal of Quantum Chemistry, vol. 71, issue 3: [New York]: Wiley., pp. 273-284, 1999. Abstract
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El‐Taher, S., "Theoretical study on the gas‐phase reactivity of halogenated alkylperoxyl radicals toward alkenes", International journal of quantum chemistry, vol. 71, issue 3: Wiley Online Library, pp. 273-283, 1999. Abstract
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1998
El-Taher, S., and A. A. Salem, "Molecular Orbital Calculations on the Electronic Structures of Some Arylhydrazones", Structural Chemistry, vol. 9, issue 3: Kluwer Academic Publishers-Plenum Publishers, pp. 169-177, 1998. Abstract
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1997
El‐Taher, S., and M. H. Elnagdi, "AM1 calculations of parts of the enthalpy surfaces for additions of active methylene nitriles to α β‐unsaturated nitriles", Heteroatom Chemistry, vol. 8, issue 4: Wiley Online Library, pp. 299-307, 1997. Abstract
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El‐Taher, S., "A theoretical study of malononitrile addition to carbonyl compounds", International journal of quantum chemistry, vol. 62, issue 4: Wiley Online Library, pp. 419-426, 1997. Abstract
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1994
Moustafa, H., S. El‐Taher, M. M. Hamed, and R. Hilal, "Equilibrium geometry and electronic structure of benzylidene, arylethylidene, and heterocyclic arylidene malononitriles", International journal of quantum chemistry, vol. 49, issue 6: Wiley Online Library, pp. 805-816, 1994. Abstract
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Moustafa, H., M. M. Hamed, S. El‐Taher, and R. Hilal, "Investigation of the electronic spectra of arylidene‐, arylethylidene‐and heterocyclicmethylene‐malononitriles. MNDO‐CI treatment", Berichte der Bunsengesellschaft für physikalische Chemie, vol. 98, issue 8: Wiley Online Library, pp. 1015-1021, 1994. Abstract
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1990
Ammar, I. A., S. Darwish, M. W. Khalil, and S. El-Taher, "Anodic oxide film formation on Tin", Corrosion, vol. 46, issue 3, pp. 197-202, 1990. Abstract
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1989
Ammar, I. A., S. Darwish, M. W. Khalil, and S. El-Taher, "A review on the electrochemistry of tin", Materials chemistry and physics, vol. 21, issue 1: Elsevier, pp. 1-47, 1989. Abstract
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1988
and Ammar, I. A., D. K. E. - T. S. M. W. S., "Electrochemical Studies on the passive behaviour of tin in different buffer solutions", Materialwissenschaft und Werkstofftechnik, vol. 19, issue 8, pp. 271–279, 1988. Abstract
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Ammar, I. A., S. A. Darwish, M. W. Khalil, and S. El-Taher, "Kinetics of the ferro—ferricyanide electron transfer reaction on anodically formed tin oxide", Electrochimica acta, vol. 33, issue 2: Elsevier, pp. 231-238, 1988. Abstract
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