| DFT/TD-DFT calculations of the electronic and optical properties of bis-N, N-dimethylaniline-based dyes for use in dye-sensitized solar cells AB El-Meligy, N Koga, S Iuchi, K Yoshida, K Hirao, AH Mangood, ... Journal of Photochemistry and Photobiology A: Chemistry 367, 332-346, 2018 | 31 | 2018 |
| A computational study on the kinetics of pyrolysis of isopropyl propionate as a biodiesel model: DFT and ab initio investigation A Shiroudi, K Hirao, K Yoshizawa, M Altarawneh, MA Abdel-Rahman, ... Fuel 281, 118798, 2020 | 24 | 2020 |
| A density functional theory study of the molecular structure, reactivity, and spectroscopic properties of 2-(2-mercaptophenyl)-1-azaazulene tautomers and rotamers SH El-Demerdash, SA Halim, AM El-Nahas, AB El-Meligy Scientific Reports 13 (1), 15626, 2023 | 14 | 2023 |
| A computational study on the structures and energetics of isobutanol pyrolysis AM El-Nahas, AH Mangood, AB El-Meleigy Computational and Theoretical Chemistry 997, 94-102, 2012 | 13 | 2012 |
| Thermochemistry and kinetics of isobutanol oxidation by the OH radical AM El-Nahas, AH Mangood, ESE El-Shereafy, AB El-Meleigy Fuel 106, 431-436, 2013 | 12 | 2013 |
| Structures, energetics, and spectra of (NH) and (OH) tautomers of 2-(2-Hydroxyphenyl)-1-azaazulene: a density functional theory/time-dependent density functional theory study AB El-Meligy, SH El-Demerdash, MA Abdel-Rahman, MAM Mahmoud, ... ACS omega 7 (16), 14222-14238, 2022 | 11 | 2022 |
| A W1 computational study on the kinetics of initial pyrolysis of a biodiesel model: Methyl propanoate MA Abdel-Rahman, AM El-Nahas, JM Simmie, S Abdel-Azeim, ... New Journal of Chemistry 45 (41), 19531-19541, 2021 | 10 | 2021 |
| DFT study, and natural bond orbital (NBO) population analysis of 2-(2-Hydroxyphenyl)-1-azaazulene tautomers and their mercapto analouges SA Halim, AB El-Meligy, AM El-Nahas, SH El-Demerdash Scientific Reports 14 (1), 219, 2024 | 7 | 2024 |
| The First Synthesis of 3-O-Methylcyanidin and the Effect of 3-O-Substitution on Stability Under Acidic Conditions B Asmaa, T Ishihara, K Oyama, M Ahmed Heterocycles 97 (2), 946-959, 2018 | 2 | 2018 |
| Theoretical study of the thermochemistry of Formation, acidity and basicity of 2-and 8-Hydroxy azaazulene and their mercapto analogues AS Hussein, MT Abdel-Aal, AM El-Nahas, AB El-Meligy The Journal of Chemical Thermodynamics 196, 107310, 2024 | 1 | 2024 |
| Ab initio calculations on structure and stability of BN/CC isosterism in azulene MA Abdel-Rahman, KA Soliman, S Abdel-Azeim, AM El-Nahas, ... Scientific Reports 13 (1), 10260, 2023 | 1 | 2023 |
| Structures, aromaticity, AIM, and NBO analyses of hydroxy and mercapto azaazulene: a DFT study AS Hussein, MT Abdel-Aal, AM El-Nahas, AB El-Meligy New Journal of Chemistry 48 (45), 19229-19240, 2024 | | 2024 |
