Browsing by Author "Shibl, M."
Now showing items 1-11 of 11
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A computational study on molecular structure and stability of tautomers of dipyrrole-based phenanthroline analogue
MeshhalM.M.; ShiblM.F.; El-DemerdashS.H.; El-NahasA.M. ( Elsevier B.V. , 2018 , Article)This work reports structure and stability of different tautomers of a newly-designed analogue of 1,10-phenanthroline-5,6-dione (the di-keto structure (DK) derived from 1H,8H-pyrrolo[3,2-g]indole (PI)) using quantum chemical ... -
AEO7 Surfactant as an Eco-Friendly Corrosion Inhibitor for Carbon Steel in HCl solution
Sliem M.H.; Afifi M.; Bahgat Radwan A.; Fayyad E.M.; Shibl M.F.; Heakal F.E.-T.; Abdullah A.M.... more authors ... less authors ( Nature Publishing Group , 2019 , Article)The impact of AEO7 surfactant on the corrosion inhibition of carbon steel (C-steel) in 0.5 M HCl solution at temperatures between 20 °C and 50 °C was elucidated using weight loss and different electrochemical techniques. ... -
Computational Studies on the Thermodynamic and Kinetic Parameters of Oxidation of 2-Methoxyethanol Biofuel via H-Atom Abstraction by Methyl Radical
Abdel-Rahman M.A.; El-Gogary T.M.; Al-Hashimi N.; Shibl M.F.; Yoshizawa K.; El-Nahas A.M.... more authors ... less authors ( Nature Publishing Group , 2019 , Article)In this work, a theoretical investigation of thermochemistry and kinetics of the oxidation of bifunctional 2-Methoxyethanol (2ME) biofuel using methyl radical was introduced. Potential-energy surface for various channels ... -
Electric vehicles charging management using machine learning considering fast charging and vehicle-to-grid operation
Shibl, M.; Ismail, L.; Massoud, Ahmed ( MDPI , 2021 , Article)Electric vehicles (EVs) have gained in popularity over the years. The charging of a high number of EVs harms the distribution system. As a result, increased transformer overloads, power losses, and voltage fluctuations may ... -
First-principle studies on the gas phase OH-initiated oxidation of O-toluidine
Abdel-Rahman M.A.; Shibl M.F.; El-Demerdash S.H.; El-Nahas A.M. ( Elsevier B.V. , 2019 , Article)In the present work, the gas phase reaction of OH radical initiated O-toluidine (OTOD) oxidation is investigated at ROCBS-QB3. Different pathways for OH radical additions to the benzene ring sites and H-atom abstractions ... -
Machine learning-based management of electric vehicles charging: Towards highly-dispersed fast chargers
Shibl, M.; Ismail, L.; Massoud, Ahmed ( MDPI AG , 2020 , Article)Coordinated charging of electric vehicles (EVs) improves the overall efficiency of the power grid as it avoids distribution system overloads, increases power quality, and decreases voltage fluctuations. Moreover, the ... -
Optimization of selection of chain amine scrubbers for CO2 capture
Al-Marri, M.J.; Khader, M. M.; Giannelis, E.P.; Shibl, M.F. ( Springer Verlag , 2014 , Article)In order to optimize the selection of a suitable amine molecule for CO2 scrubbers, a series of ab initio calculations were performed at the B3LYP/6-31+G(d,p) level of theory. Diethylenetriamine was used as a simple chain ... -
Role of doping and sheet size in tailoring optoelectronic properties of germanene: A TDDFT study
Bhandari A.S.; Hassan W.M.I.; Al-Hashimi N.; Shibl M.F.; Patil S.R.; Verma A.... more authors ... less authors ( John Wiley and Sons Inc. , 2018 , Article)Germanene is a novel 2D material with promising optoelectronic properties, tuning of which is to be explored. This work demonstrates that doping and increasing the sheet size can alter optical and electronic properties of ... -
Role of organic cation in modern lead-based perovskites
Alwarappan G.; Alam M.R.; Hassan W.M.I.; Shibl M.F.; Alfalah S.; Patil S.; Nekovei R.; Verma A.... more authors ... less authors ( Elsevier Ltd , 2019 , Article)Hybrid organic-inorganic metal perovskites (ABX3, A- organic cation, B-metal ion, X-halide ion) have shown significant potential as thin-film solar cells or Dye solar cells (DSC) materials. Using a time-dependent density ... -
Thermochemistry and Kinetics of the Thermal Degradation of 2-Methoxyethanol as Possible Biofuel Additives
Abdel-Rahman M.A.; Al-Hashimi N.; Shibl M.F.; Yoshizawa K.; El-Nahas A.M. ( Nature Publishing Group , 2019 , Article)Oxygenated organic compounds derived from biomass (biofuel) are a promising alternative renewable energy resource. Alcohols are widely used as biofuels, but studies on bifunctional alcohols are still limited. This work ... -
What Happens Without Nickel? Cyclization Reactions of Ethylene with Ethanedithial and Related Molecules
Shibl M.F.; Moncho S.; Brothers E.N. ( John Wiley and Sons Inc. , 2018 , Article)We present a computational study of the mechanism of the formation of 6-member heterocycles through the binding of ethylene to oxaldehyde, ethanedithial, and 2-thioxoacetaldehyde. This process is related to the olefin ...