| Superalkalis as a source of diffuse excess electrons in newly designed inorganic electrides with remarkable nonlinear response and deep ultraviolet transparency: a DFT study F Ullah, N Kosar, K Ayub, T Mahmood Applied Surface Science 483, 1118-1128, 2019 | 114 | 2019 |
| Theoretical study on a boron phosphide nanocage doped with superalkalis: novel electrides having significant nonlinear optical response F Ullah, N Kosar, K Ayub, MA Gilani, T Mahmood New Journal of Chemistry 43 (15), 5727-5736, 2019 | 86 | 2019 |
| Design of novel superalkali doped silicon carbide nanocages with giant nonlinear optical response F Ullah, N Kosar, MN Arshad, MA Gilani, K Ayub, T Mahmood Optics & Laser Technology 122, 105855, 2020 | 84 | 2020 |
| Cyclic versus straight chain oligofuran as sensor: A detailed DFT study H Sajid, F Ullah, K Ayub, T Mahmood Journal of Molecular Graphics and Modelling 97, 107569, 2020 | 75 | 2020 |
| High performance SACs for HER process using late first-row transition metals anchored on graphyne support: A DFT insight F Ullah, K Ayub, T Mahmood International Journal of Hydrogen Energy 46 (76), 37814-37823, 2021 | 66 | 2021 |
| Remarkable second and third order nonlinear optical properties of organometallic C 6 Li 6–M 3 O electrides F Ullah, K Ayub, T Mahmood New Journal of Chemistry 44 (23), 9822-9829, 2020 | 54 | 2020 |
| Alkaline earth metal decorated phosphide nanoclusters for potential applications as high performance NLO materials; A first principle study F Ullah, N Kosar, A Ali, T Mahmood, K Ayub Physica E: Low-dimensional Systems and Nanostructures 118, 113906, 2020 | 48 | 2020 |
| Adsorption mechanism of p-aminophenol over silver-graphene composite: A first principles study T Jadoon, A Ahsin, F Ullah, T Mahmood, K Ayub Journal of Molecular Liquids 341, 117415, 2021 | 46 | 2021 |
| Remarkable static and dynamic NLO response of alkali and superalkali doped macrocyclic [hexa-] thiophene complexes; a DFT approach H Sajid, F Ullah, S Khan, K Ayub, M Arshad, T Mahmood RSC Advances 11 (7), 4118-4128, 2021 | 45 | 2021 |
| Superhalogen doping: a new and effective approach to design materials with excellent static and dynamic NLO responses H Sajid, F Ullah, M Yar, K Ayub, T Mahmood New Journal of Chemistry 44 (38), 16358-16369, 2020 | 44 | 2020 |
| First row transition metals decorated boron phosphide nanoclusters as nonlinear optical materials with high thermodynamic stability and enhanced electronic properties; A … S Irshad, F Ullah, S Khan, R Ludwig, T Mahmood, K Ayub Optics & Laser Technology 134, 106570, 2021 | 39 | 2021 |
| Demonstrating the Potential of Alkali Metal-Doped Cyclic C6O6Li6 Organometallics as Electrides and High-Performance NLO Materials S Wajid, N Kosar, F Ullah, MA Gilani, K Ayub, S Muhammad, T Mahmood ACS omega 6 (44), 29852-29861, 2021 | 36 | 2021 |
| Design of novel inorganic alkaline earth metal doped aluminum nitride complexes (AEM@ Al12N12) with high chemical stability, improved electronic properties and large nonlinear … F Ullah, N Kosar, A Ali, T Mahmood, K Ayub Optik 207, 163792, 2020 | 36 | 2020 |
| Quantum chemical study on sensing of NH3, NF3, NCl3 and NBr3 by using cyclic tetrapyrrole M Asif, H Sajid, F Ullah, S Khan, K Ayub, MA Gilani, M Arshad, MS Akhter, ... Computational and Theoretical Chemistry 1199, 113221, 2021 | 24 | 2021 |
| Nonlinear optical response of first-row transition metal doped Al12P12 nanoclusters; a first-principles study F Ullah, S Irshad, S Khan, MA Hashmi, R Ludwig, T Mahmood, K Ayub Journal of Physics and Chemistry of Solids 151, 109914, 2021 | 23 | 2021 |
| Adsorption of Industrial Gases (CH4, CO2, and CO) on Olympicene: A DFT and CCSD(T) Investigation U Sohail, F Ullah, T Mahmood, S Muhammad, K Ayub ACS omega 7 (22), 18852-18860, 2022 | 21 | 2022 |
| Theoretical investigation of halides encapsulated Na@ B40 nanocages for potential applications as anodes for sodium ion batteries N Kosar, F Ullah, K Ayub, U Rashid, M Imran, MN Ahmed, T Mahmood Materials Science in Semiconductor Processing 121, 105437, 2021 | 20 | 2021 |
| Olympicene as a high-performance sensor for lung irritants: A dispersion corrected DFT insight U Sohail, F Ullah, T Mahmood, K Ayub Materials Science in Semiconductor Processing 144, 106620, 2022 | 18 | 2022 |
| Transition Metal Sensing with Nitrogenated Holey Graphene: A First-Principles Investigation U Sohail, F Ullah, NH Binti Zainal Arfan, MHS Abdul Hamid, T Mahmood, ... Molecules 28 (10), 4060, 2023 | 17 | 2023 |
| Silver cluster decorated graphene nanoflakes for selective and accurate detection of nitroaniline isomers; DFT calculations T Jadoon, F Ullah, T Mahmood, K Ayub Materials Science in Semiconductor Processing 134, 106023, 2021 | 17 | 2021 |
