2017 1- The electronic structure of alloxan monohydrate. Spectroscopic and density functional synergic approach SA Elroby, SG Aziz, RH Hilal Journal of Molecular Structure 1130, 487-496 2016 1- The Thermodynamic and Kinetic Properties of 2-Hydroxypyridine/2-Pyridone Tautomerization: A Theoretical and Computational Revisit SA Hejazi, OI Osman, AO Alyoubi, SG Aziz, RH Hilal International Journal of Molecular Sciences 17 (11), 1893 2- UV excitations of halons L Stojanovi?, AO Alyoubi, SG Aziz, RH Hilal, M Barbatti The Journal of Chemical Physics 145 (18), 184306 3- Gas-phase acidity and dynamics of the protonation processes of carbidopa and levodopa. A QM/QD study GM Sukker, SA Elroby, R Hilal Journal of Biomolecular Structure and Dynamics, 1-13 4- Photochemical dissociation of HOBr. A nonadiabatic dynamics study SG Aziz, AO Alyoubi, SA Elroby, RH Hilal Journal of Photochemistry and Photobiology A: Chemistry 324, 8-13 5- Unconventional CH?+?N hydrogen bonding interactions in the stepwise solvation of the naphthalene radical cation by hydrogen cyanide and acetonitrile molecules SP Platt, IK Attah, MS El-Shall, R Hilal, SA Elroby, SG Aziz Physical Chemistry Chemical Physics 18 (4), 2580-2590 6- Xe-bearing hydrocarbon ions: Observation of Xe.acetylene+radical dot and Xe.benzene+radical dot radical cations and calculations of their ground state structures Z Cui, IK Attah, SP Platt, SG Aziz, M Kertesz, MS El-Shall Chemical Physics Letters 649, 8-14 7- Packing and Disorder in Substituted Fullerenes NR Tummala, SA Elroby, SG Aziz, C Risko, V Coropceanu, JL Bredas The Journal of Physical Chemistry C 120 (31), 17242-17250 8- Nuclear dynamical correlation effects in X-ray spectroscopy from a time-domain perspective S Karsten, SD Ivanov, SG Aziz, SI Bokarev, O Kühn arXiv preprint arXiv:1608.03436 9- Density matrix based time-dependent configuration interaction approach to ultrafast spin-flip dynamics H Wang, SI Bokarev, SG Aziz, O Kühn arXiv preprint arXiv:1610.09264 10- A time-correlation function approach to nuclear dynamical effects in X-ray spectroscopy S Karsten, SI Bokarev, SG Aziz, SD Ivanov, O Kühn arXiv preprint arXiv:1611.05025 11- Erratum:" Multi-reference approach to the calculation of photoelectron spectra including spin-orbit coupling"[J. Chem. Phys. 143, 074104 (2015)] G Grell, SI Bokarev, B Winter, R Seidel, EF Aziz, SG Aziz, O Kühn Journal of Chemical Physics 145 (8) 12- Towards an ab initio theory for metal L-edge soft X-ray spectroscopy of molecular aggregates M Preu?e, SI Bokarev, SG Aziz, O Kühn arXiv preprint arXiv:1603.07161 13- Joint Analysis of Radiative and Non-Radiative Electronic Relaxation Upon X-ray Irradiation of Transition Metal Aqueous Solutions R Golnak, SI Bokarev, R Seidel, J Xiao, G Grell, K Atak, I Unger, ... Scientific reports 6 14- Efficient extraction of sulfate from water using a Zr-metal–organic framework AJ Howarth, TC Wang, SS Al-Juaid, SG Aziz, JT Hupp, OK Farha Dalton Transactions 45 (1), 93-97 2015 1- Gas-Phase Thermal Tautomerization of Imidazole-Acetic Acid: Theoretical and Computational Investigations SG Aziz, OI Osman, SA Elroby, RH Hilal International journal of molecular sciences 16 (11), 26347-26362 2- Quantum Topology of the Charge Density of Chemical Bonds. QTAIM Analysis of the C-Br and O-Br Bonds R Hilal, SG Aziz, AO Alyoubi, S Elroby Procedia Computer Science 51, 1872-1877 3- Electronic structure of alloxan and its dimers: QM/QD simulations and quantum chemical topology analysis BH Allehyani, SA Elroby, SG Aziz, RH Hilal Journal of Biomolecular Structure and Dynamics 33 (10), 2121-2132 4- Unraveling the electronic structure of photocatalytic manganese complexes by L-edge X-ray spectroscopy SI Bokarev, M Khan, MK Abdel-Latif, J Xiao, R Hilal, SG Aziz, EF Aziz, ... The Journal of Physical Chemistry C 119 (33), 19192-19200 5- Substituent effects on the absorption and vibrational spectra of some 2-hydroxy Schiff bases: DFT/TDDFT, natural bond orbital and experimental study SA Elroby, S Aboud, SG Aziz, R Hilal Journal of Structural Chemistry 56 (3), 414-427 6- Ultrafast radiationless decay mechanisms through conical intersections in cytosine: Computational insight and topological analysis of the charge density distributions R Hilal, SG Aziz, AO Alyoubi, SA Elroby Indian Journal of Chemistry 54, 27-34 7- Photochemistry of methyl hypobromite (CH 3 OBr): excited states and photoabsorption spectrum L Stojanovi?, GP Rodrigues, SG Aziz, RH Hilal, M Barbatti RSC Advances 5 (117), 97003-97015 8- Interaction of polar and nonpolar organic pollutants with soil organic matter: Sorption experiments and molecular dynamics simulation AA Ahmed, S Thiele-Bruhn, SG Aziz, RH Hilal, SA Elroby, AO Al-Youbi, ... Science of the Total Environment 508, 276-287 9- Protonation and deprotonation enthalpies of alloxan and implications for the structure and energy of its complexes with water: a computational study BH Allehyani, SA Elroby, SG Aziz, RH Hilal Journal of Biomolecular Structure and Dynamics 33 (4), 897-910 10- Towards Understanding the Decomposition/Isomerism Channels of Stratospheric Bromine Species: Ab Initio and Quantum Topology Study SG Aziz, AO Alyoubi, SA Elroby, OI Osman, RH Hilal International journal of molecular sciences 16 (4), 6783-6800 11- Toward understanding tautomeric switching in hydroxynaphthaldehydes: Characterization of electronic absorption spectra A El-Amry, SA Elroby, O Kühn, RH Hilal Journal of Theoretical and Computational Chemistry 14 (05), 1550033 12- Toward understanding tautomeric switching in 4-hydroxynaphthaldehyde and its dimers: A DFT and quantum topology study A El-Amri, SA Elroby, O Kühn, RH Hilal Journal of Theoretical and Computational Chemistry 14 (03), 1550016 13- Communication: Ion mobility of the radical cation dimers:(Naphthalene) 2+• and naphthalene+•-benzene: Evidence for stacked sandwich and T-shape structures SP Platt, IK Attah, S Aziz, MS El-Shall The Journal of chemical physics 142 (19), 191102 14- Magnetite Fe3O4 (111) surfaces: Impact of defects on structure, stability, and electronic properties J Noh, OI Osman, SG Aziz, P Winget, JL Bre?das Chemistry of Materials 27 (17), 5856-5867 15- Multi-reference approach to the calculation of photoelectron spectra including spin-orbit coupling G Grell, SI Bokarev, B Winter, R Seidel, EF Aziz, SG Aziz, O Kühn The Journal of chemical physics 143 (7), 074104 16- Static and dynamic energetic disorders in the C60, PC61BM, C70, and PC71BM fullerenes NR Tummala, Z Zheng, SG Aziz, V Coropceanu, JL Bre?das The journal of physical chemistry letters 6 (18), 3657-3662 17- Effect of Solvent Additives on the Solution Aggregation of Phenyl-C61–Butyl Acid Methyl Ester (PCBM) NR Tummala, C Sutton, SG Aziz, MF Toney, C Risko, JL Bredas Chemistry of Materials 27 (24), 8261-8272 2014 1- Exploring the Conical Intersection Seam in Cytosine: A DFT and CASSCF Study SG Aziz, SK Elroby, A Alyoubi, R Hilal Procedia Computer Science 29, 1384-1391 2- Origin of the Extra Stability of Alloxan. A Computation Study BH Allehyani, SAK Elroby, SG Aziz, RH Hilal Procedia Computer Science 29, 1366-1375 3- Pyran-Squaraine as Photosensitizers for Dye-Sensitized Solar Cells: DFT/TDDFT Study of the Electronic Structures and Absorption Properties RM El-Shishtawy, SA Elroby, AM Asiri, RH Hilal International Journal of Photoenergy 2014 4- Unconventional hydrogen bonding to organic ions in the gas phase: Stepwise association of hydrogen cyanide with the pyridine and pyrimidine radical cations and protonated pyridine AM Hamid, MS El-Shall, R Hilal, S Elroby, SG Aziz The Journal of chemical physics 141 (5), 054305 5- Does Prop-2-ynylideneamine, HC? CCH= NH, Exist in Space? A Theoretical and Computational Investigation OI Osman, SA Elroby, SG Aziz, RH Hilal International journal of molecular sciences 15 (6), 11064-11081 6- How soil organic matter composition controls hexachlorobenzene–soil-interactions: Adsorption isotherms and quantum chemical modeling AA Ahmed, O Kühn, SG Aziz, RH Hilal, P Leinweber Science of the Total Environment 476, 98-106 7- Experimental and theoretical assignment of the vibrational spectra of triazoles and benzotriazoles. Identification of IR marker bands and electric response properties SG Aziz, SA Elroby, A Alyoubi, OI Osman, R Hilal Journal of molecular modeling 20 (3), 1-15 8- Ultrafast radiationless decay mechanisms through conical intersections in cytosine. A new semi-planar conical intersection SG Aziz, WI Hassan, SK Alrouby, A Alyoubi, R Hilal Indian Journal of Chemistry 53, 143-151 9- Theoretical and computational studies of conformation, natural bond orbital and nonlinear optical properties of cis-N-phenylbenzohydroxamic acid SG Aziz, SAK Elroby, RH Hilal, OI Osman Computational and Theoretical Chemistry 1028, 65-71 10- Impact of electron delocalization on the nature of the charge-transfer states in model pentacene/C60 interfaces: a density functional theory study B Yang, Y Yi, CR Zhang, SG Aziz, V Coropceanu, JL Bre?das The Journal of Physical Chemistry C 118 (48), 27648-27656 11- Hydrogen bonding of the naphthalene radical cation to water and methanol and attachment of the naphthalene ion to extended hydrogen bonding chains IK Attah, SP Platt, M Meot-Ner, MS El-Shall, SG Aziz, AO Alyoubi Chemical Physics Letters 613, 45-53 12- Theoretical description of the geometric and electronic structures of organic-organic interfaces in organic solar cells: a brief review YT Fu, YP Yi, V Coropceanu, C Risko, SG Aziz, JL Brédas Science China Chemistry 57 (10), 1330-1339 14- Influence of Molecular Shape on Solid-State Packing in Disordered PC61BM and PC71BM Fullerenes M Williams, NR Tummala, SG Aziz, C Risko, JL Bre?das The journal of physical chemistry letters 5 (19), 3427-3433 15- Evidence for the Formation of Pyrimidine Cations from the Sequential Reactions of Hydrogen Cyanide with the Acetylene Radical Cation AM Hamid, PP Bera, TJ Lee, SG Aziz, AO Alyoubi, MS El-Shall The journal of physical chemistry letters 5 (19), 3392-3398 16- Interfaces: Structure and Disorder in Squaraine–C60 Organic Solar Cells: A Theoretical Description of Molecular Packing and Electronic Coupling at the Donor–Acceptor Interface (Adv. Funct. Mater. 24/2014) YT Fu, DA da Silva Filho, G Sini, AM Asiri, SG Aziz, C Risko, JL Brédas Advanced Functional Materials 24 (24), 3653-3653 17- Molecular design of donor-acceptor dyes for efficient dye-sensitized solar cells I: a DFT study RM El-Shishtawy, AM Asiri, SG Aziz, SAK Elroby Journal of molecular modeling 20 (6), 1-9 18- Structure and disorder in squaraine–C60 organic solar cells: a theoretical description of molecular packing and electronic coupling at the donor–acceptor interface YT Fu, DA da Silva Filho, G Sini, AM Asiri, SG Aziz, C Risko, JL Brédas Advanced Functional Materials 24 (24), 3790-3798 19- Theoretical study of the local and charge-transfer excitations in model complexes of pentacene-C60 using tuned range-separated hybrid functionals CR Zhang, JS Sears, B Yang, SG Aziz, V Coropceanu, JL Bre?das Journal of Chemical Theory and Computation 10 (6), 2379-2388 20- Proton-bound dimers of nitrogen heterocyclic molecules: Substituent effects on the structures and binding energies of homodimers of diazine, triazine, and fluoropyridine IK Attah, SP Platt, M Meot-Ner, MS El-Shall, SG Aziz, AO Alyoubi The Journal of chemical physics 140 (11), 114313 21- Interplay of alternative conjugated pathways and steric interactions on the electronic and optical properties of donor–acceptor conjugated polymers IT Lima, C Risko, SG Aziz, DA da Silva Filho, JL Brédas Journal of Materials Chemistry C 2 (42), 8873-8879 22- Synthesis and optophysical properties of dimeric aza-BODIPY dyes with a push–pull benzodipyrrolidone core Y Wang, L Chen, RM El-Shishtawy, SG Aziz, K Müllen Chemical Communications 50 (78), 11540-11542 2013 1- Theoretical Investigation of the Dispersion Interaction in Argon Dimer and Trimer R Hilal, WMI Hassan, SAK Elroby, SG Aziz Procedia Computer Science 18, 826-834 2- Hydration of the pyrimidine radical cation and stepwise solvation of protonated pyrimidine with water, methanol, and acetonitrile AM Hamid, P Sharma, MS El-Shall, R Hilal, S Elroby, SG Aziz, AO Alyoubi The Journal of chemical physics 139 (8), 084304 3- Conformational preference and mechanism of decarboxylation of levodopa. A quantum dynamics/quantum mechanics study SAK Elroby, AA Ahmed, RH Hilal International Journal of Quantum Chemistry 113 (16), 1966-1974 4- Structure and cooperativity of the hydrogen bonds in sodium dihydrogen triacetate AA Ahmed, O Kühn, RH Hilal, MF Shibl International Journal of Quantum Chemistry 113 (9), 1394-1400 5- Theoretical characterization of gas-phase thermolysis products of ethane-1, 2-diol, 2-chloroethanol and 2-fluoroethanol OI Osman, SAK Elroby, RH Hilal, SG Aziz Molecular Physics 111 (5), 643-659 6- Electronic structure and decomposition reaction mechanism of cyclopropenone, phenylcylopropenone and their sulfur analogues: a theoretical study SAK Elroby, SG Aziz, R Hilal Journal of molecular modeling 19 (3), 1339-1353 7- Design of molecular switching and signaling based on proton transfer in 2-hydroxy Schiff bases: a computational study SA Hameed, SK Alrouby, R Hilal Journal of molecular modeling 19 (2), 559-569 8- Intermolecular interaction in the benzene-Arn and benzene dimer van der Waals complexes: DFT analysis of the charge distribution and electric response properties R Hilal, WMI Hassan, A Alyoubi, SG Aziz, SAK Elroby Indian Journal of Chemistry 52, 19-27 9- Substituent effects on noncovalent bonds: complexes of ionized benzene derivatives with hydrogen cyanide IK Attah, AM Hamid, M Meot-Ner, MS El-Shall, SG Aziz, AO Alyoubi The Journal of Physical Chemistry A 117 (41), 10588-10597 2012 1- Eclipsed Acetaldehyde as a Precursor for Producing Vinyl Alcohol OI Osman, AO Alyoubi, SAK Elroby, RH Hilal, SG Aziz International journal of molecular sciences 13 (11), 15360-15372 2- Effects of protonation and deprotonation on the reactivity of quinolone: A theoretical study AKE Shabaan, AE Hassan, GA Saadullah Chinese Science Bulletin 57 (14), 1665-1671 3- Toward the Understanding of the Metabolism of Levodopa I. DFT Investigation of the Equilibrium Geometries, Acid-Base Properties and Levodopa-Water Complexes SAK Elroby, MSI Makki, TR Sobahi, RH Hilal International journal of molecular sciences 13 (4), 4321-4339
2011 1- Understanding the decomposition reaction mechanism of chrysanthemic acid: a computational study SAK Elroby, SG Aziz Chemistry Central Journal 5 (1), 1 2- Theoretical investigation of the photochemical reaction mechanism of cyclopropenone decarbonylation SAK Elroby, OI Osman, SG Aziz Molecular Physics 109 (14), 1785-1795 3- Solvent and substituent effects on the electronic structures of triazoles: computational study MF Shibl, SAK Elroby, RH Hilal Molecular Simulation 37 (01), 11-17 4- A QSAR study for 2-(4-aminophenyl) benzothiazoles: using DFT optimisation of geometry of molecules R Hilal, SAK Elroby Molecular Simulation 37 (01), 62-71