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List of Publications:
1- Shabaan A. K. Elroby” The Effect of Donor Atoms on the Complexation of Alkali Cations with Spherands: A Density Functional Investigation,.Inter. Quant. Chem 109, 1515–1521 (2009)
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2- Shabaan A. K. Elroby, Adel A. Mohamed, and Seung Joo Cho” Theoretical investigation of the Tautomerism of Isoorotic Acid in Gaseous and Aqueous Phases. Inter. Quant. Chem., 107, 63-71, (2007).
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3-Shabaan A. K. Elroby, Kyu Hwan Lee, Jung Soo Oh, Hwan Won Chung, Seung Joo Cho, Kyungsoo Paek. The Reorganization of Highly Preorganized Host upon Complexation: Ab Initio Study of F- spherands. Inter. Quant. Chem., 107, 930–936 (2007).
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4-Shabaan A. K. Elroby, Orotic acid II: Acidity, Basecity, and Interaction with water, J. Mol. Struct. (Theochem) 803, 67–72 (2006).
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5- Shabaan A. K. Elroby, Kyu Hwan Lee, Seung Joo Cho, and Alan Hinchliffe, ADFT study of spherands containing five anisyl groups: highly and beautifully preorganized to bind the alkali metal. Canadian Journal Chemistry, 84:1045-1049 (2006).
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6- Shabaan A. K. Elroby, Kyu Hwan Lee,and Seung Joo Cho, Significance of Charge-Dipolar Moiety Interaction: Computational Study of Cyanospherands, Inter. Quant. Chem., J. Inter.Quant. Chem.108,779-787, (2008)
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7-Z. M. Zaky, Shabaan A. K. Elroby and Rifaat Hilal’Electronic Structure of Orotic Acid III Geometric Feature and Thermal Properties of Some Transition Metal. Spectrochimica Acta Part A: Mol. & Biomol. Spectroscopy, 63, 740-748 (2006).
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8-Shabaan. A. K. Elroby, Ahmed. A. Abdel Khaleq, and Rifaat Hilal “ Theoretical investigation of the proton affinities of benzazoles in the gas - phase and in solution". J. Inter.Quant. Chem.103,332-343, (2005)
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9-Shabaan. A. K. Elroby and Rifaat Hilal “ DFT investigation of sites of protonation of antitumor of 2-(4-aminophenyl) benzazoles in the gas phase and in solution. J. Inter. Quant. Chem.103, 449-459, (2005)
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10-Shabaan. A. K. Elroby, and Rifaat Hilal”DFT investigation of Nitrenum ions Derived From Metabolism of Anti-tumor 2-(4-Ammophenyl)Benzothiazoles. J. Mol. Struct. (Theochem) 731- 115-121 (2005).
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11- Z. M. Zaky, Shabaan A. K. Elroby and Rifaat Hilal” Electronic Structure of Orotic Acid 1.Geometry, Conformational preference and Tautomerism. J. of Mol. Struct. ( THEOCHEM) 685, 35-42, (2004).
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12-Shabaan. A. K. Elroby, and Rifaat Hilal " Theoretical and experimental investigation of the electronic spectra of benzazoles, 2- phenylbenzazoles and 2-(4-aminopheny)benzazoles. Accepted in j. of Spectroscopy. May 2005.
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13- Shabaan A. K. Elroby , Mahmoud A. Noman , Mohamed F. Shibl , Quantum Mechanical Studies of the Protonation and N-Br bond dissociation of the biologically important N-bromo-Succinimide, J. Mol. Struct. (Theochem) 915- 93-97 (2009).
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14- Shabaan A. K. Elroby, Mohamed F. Shibl "A DFT Study of the Complexation Behavior of Hemispherands Towards Alkali Metal Cations. Accepted in J. Inter. Quant. Chem (2009) .
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