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)
• 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).
• 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).
• 4-Shabaan A. K. Elroby,  Orotic acid II: Acidity, Basecity, and Interaction with water, J. Mol. Struct. (Theochem) 803, 67–72 (2006).
• 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).
• 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)
• 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).
• 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)
• 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)
• 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).
• 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).
• 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.
• 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).
• 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) .
• 15 - Hassan A. Ewais, Mohamed A. Habib and Shabaan A. K. Elroby, Kinetics and mechanism of periodate oxidation of two ternary nitrilotriacetatochromium (III) complexes involving histidine and aspartate co-ligands , Transition Metal Chemistry  (2009) (DOI10.1007/s11243-009-9297-6)