| First row transition metal doped B12P12 and Al12P12 nanocages as excellent single atom catalysts for the hydrogen evolution reaction A Allangawi, MA Gilani, K Ayub, T Mahmood International Journal of Hydrogen Energy 48 (44), 16663-16677, 2023 | 40 | 2023 |
| Anchoring the late first row transition metals with B12P12 nanocage to act as single atom catalysts toward oxygen evolution reaction (OER) A Allangawi, T Mahmood, K Ayub, MA Gilani Materials Science in Semiconductor Processing 153, 107164, 2023 | 38 | 2023 |
| Carbon capture materials in post-combustion: adsorption and absorption-based processes A Allangawi, EFH Alzaimoor, HH Shanaah, HA Mohammed, H Saqer, ... C 9 (1), 17, 2023 | 35 | 2023 |
| High drug carrying efficiency of boron-doped Triazine based covalent organic framework toward anti-cancer tegafur; a theoretical perspective A Allangawi, H Sajid, K Ayub, MA Gilani, MS Akhter, T Mahmood Computational and Theoretical Chemistry 1220, 113990, 2023 | 31 | 2023 |
| Removal of methylene blue by using sodium alginate-based hydrogel; validation of experimental findings via DFT calculations A Allangawi, MAA Aljar, K Ayub, A Abd El-Fattah, T Mahmood Journal of Molecular Graphics and Modelling 122, 108468, 2023 | 26 | 2023 |
| Investigation of the cyclo [12] carbon nanoring and respective analogues (Al6N6 and B6N6) as support for the single atom catalysis of the hydrogen evolution reaction A Allangawi, HH Shanaah, T Mahmood, K Ayub Materials Science in Semiconductor Processing 162, 107544, 2023 | 19 | 2023 |
| Transition metal loaded carbon penta-belt SACs for hydrogen and oxygen evolution reactions and identification of systematic DFT method to characterize the main interacting … A Allangawi, K Ayub, MA Gilani, M Imran, T Mahmood International Journal of Hydrogen Energy 53, 989-998, 2024 | 14 | 2024 |
| Decorating Mg12O12 Nanocage with Late First-Row Transition Metals To Act as Single-Atom Catalysts for the Hydrogen Evolution Reaction A Allangawi, N Kosar, K Ayub, MA Gilani, NHB Zainal Arfan, MHSA Hamid, ... ACS omega 8 (41), 37820-37829, 2023 | 14 | 2023 |
| Therapeutic efficiency of B3O3 quantum dot as a targeted drug delivery system toward Foscarnet anti-HIV drug MN Zahid, M Asif, H Sajid, N Kosar, MA Shahid, A Allangawi, K Ayub, ... Computational and Theoretical Chemistry 1224, 114107, 2023 | 11 | 2023 |
| Highly active late second-row transition metals loaded B12P12 nanocages as bifunctional single atom catalysts toward hydrogen and oxygen evolution reactions A Allangawi, K Ayub, MA Gilani, A Ebrahim, M Imran, T Mahmood International Journal of Hydrogen Energy 61, 47-56, 2024 | 9 | 2024 |
| Chemical sensing ability of aminated graphdiyne (GDY-NH2) toward highly toxic organic volatile pollutants A Allangawi, KA Jalal, K Ayub, MA Gilani, T Mahmood Computational and Theoretical Chemistry 1222, 114079, 2023 | 7 | 2023 |
| Transition metal-modified 1-Azahomocubane dimers: Designed catalysts for enhanced hydrogen and oxygen evolution reactions via first-principles calculations S Biju, A Allangawi, R Balachandran, K Ayub, MA Gilani, M Imran, ... International Journal of Hydrogen Energy 77, 906-914, 2024 | 5 | 2024 |
| Cobalt-doped graphitic carbon nitride: A multifunctional material for humidity sensing, electrochemical water splitting and environmental remediation applications HH Shanaah, A Allangawi, U Ahmed, E Idrisov, N Ali, S Attique, MB Hanif, ... Journal of Alloys and Compounds 1008, 176498, 2024 | 2 | 2024 |
| Unrivaled single atom catalytic efficiency of Fe@ Mg12O12 toward N2 reduction reaction (NRR) for NH3 generation A Allangawi, N Kosar, K Ayub, MA Gilani, M Imran, T Mahmood Physica Scripta 99 (10), 105023, 2024 | 1 | 2024 |
| Utilizing the carbon nano-belt (8-CNB) loaded late second-row transition metal (TM) single-atom catalysts for hydrogen and oxygen evolution during water electrolysis A Allangawi, S Biju, R Balachandran, K Ayub, MA Gilani, M Imran, ... Materials Science in Semiconductor Processing 187, 109139, 2025 | | 2025 |
| Exploration of hydrogen evolution reaction (HER) by using first row transition metals doped B6 complexes as support materials N Kosar, T Mahmood, A Allangawi, M Imran, U Holikulov Inorganic Chemistry Communications 172, 113672, 2025 | | 2025 |
| Organic electride C6O6Li6: A potential support for transition metal-doped single atom catalysis toward hydrogen evolution reaction (HER) A Allangawi, M Salman, K Ayub, MA Gilani, M Imran, T Mahmood Physica B: Condensed Matter 698, 416762, 2025 | | 2025 |
| Recent advancements in the chemical sensing of anticancer alkylating agents HH Shanaah, A Allangawi, EFH ALZaimoor, HA Mohammed, E Khan, ... Chemical Papers, 1-24, 2024 | | 2024 |
| Unparalleled single-atom catalytic efficiency of TM@ Al12P12 (TM= Fe, Co, Ni, Cu) nanoclusters toward oxygen evolution reaction (OER) A Allangawi, N Kosar, K Ayub, MA Gilani, NS Sheikh, M Imran, ... Inorganic Chemistry Communications 169, 113014, 2024 | | 2024 |
| Exploring the Sensitivity of Bowl-shaped Silicon Carbide Nanocluster towards G-Series Nerve Agents: A Density Functional Theory Approach N Kosar, A Fatima, A Allangawi, K Ayub, M Imran, T Mahmood Silicon 16 (15), 5757-5770, 2024 | | 2024 |