| A first principles study on electrochemical sensing of highly toxic pesticides by using porous C4N nanoflake M Asif, H Sajid, K Ayub, M Ans, T Mahmood Journal of Physics and Chemistry of Solids 160, 110345, 2022 | 47 | 2022 |
| First-principles study for electrochemical sensing of neurotoxin hydrazine derivatives via hg-C3N4 quantum dot S Qureshi, M Asif, H Sajid, MA Gilani, K Ayub, T Mahmood Surfaces and Interfaces 30, 101913, 2022 | 34 | 2022 |
| Novel microporous B6N6 covalent organic framework (COF) as an electrochemical sensor for the ultra-selective detection of nitroaniline isomers; a DFT outcome H Sajid, M Asif, K Ayub, MA Gilani, MS Akhter, T Mahmood Surfaces and Interfaces 27, 101587, 2021 | 34 | 2021 |
| Nano-porous C4N as a toxic pesticide's scavenger: a quantum chemical approach M Asif, H Sajid, K Ayub, AA Khan, R Ahmad, M Ans, T Mahmood Journal of Molecular Graphics and Modelling 111, 108078, 2022 | 31 | 2022 |
| 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 | 26 | 2021 |
| Electrochemical sensing of heptazine graphitic C3N4 quantum dot for chemical warfare agents; a quantum chemical approach S Qureshi, M Asif, H Sajid, MA Gilani, K Ayub, M Arshad, T Mahmood Materials Science in Semiconductor Processing 148, 106753, 2022 | 24 | 2022 |
| Therapeutic potential of oxo-triarylmethyl (oxTAM) as a targeted drug delivery system for nitrosourea and fluorouracil anticancer drugs; A first principles insight M Asif, H Sajid, K Ayub, MA Gilani, N Anwar, T Mahmood Journal of Molecular Graphics and Modelling 122, 108469, 2023 | 23 | 2023 |
| Effect of fluorination on the adsorption properties of aromatic heterocycles toward methyl halides: A quantum chemical study M Asif, H Sajid, N Kosar, T Mahmood Computational and Theoretical Chemistry 1204, 113394, 2021 | 22 | 2021 |
| Highly accurate DFT investigation for triggering the ultra-strong static and dynamic nonlinear optical properties of superalkali doped aminated graphdiyne (NH2-GDY) donor-π … M Asif, H Sajid, K Ayub, MA Gilani, T Mahmood Polyhedron 215, 115695, 2022 | 21 | 2022 |
| 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 |
| Exploring the Sensing Potential of g-C3N4 versus Li/g-C3N4 Nanoflakes toward Hazardous Organic Volatiles: A DFT Simulation Study M Asif, N Kosar, H Sajid, S Qureshi, MA Gilani, K Ayub, M Arshad, ... ACS omega 9 (3), 3541-3553, 2024 | 10 | 2024 |
| Boron-rich triphenylene COF based electrides having excellent nonlinear optical activity M Asif, H Sajid, S Qureshi, MA Gilani, T Mahmood, K Ayub Materials Science in Semiconductor Processing 160, 107468, 2023 | 9 | 2023 |
| Electrochemical sensing behavior of graphdiyne nanoflake towards uric acid: a quantum chemical approach M Asif, H Sajid, K Ayub, MA Gilani, MS Akhter, T Mahmood Journal of Molecular Modeling 27, 1-11, 2021 | 8 | 2021 |
| Sensing Performance of Heptazine-Based C3N4 Quantum Dot Toward Highly Toxic Environmental Pollutants, Amides, and Acetyl Derivatives M Asif, S Qureshi, H Sajid, N Kosar, MA Gilani, K Ayub, M Arshad, ... Journal of Inorganic and Organometallic Polymers and Materials 34 (1), 79-92, 2024 | 7 | 2024 |
| Chiral recognition of amino acids using CC2 porous organic cages M Asghar, A Lakhani, M Asif, NS Sheikh, MA Hashmi, R Ludwig, ... The Journal of Physical Chemistry A 127 (19), 4245-4258, 2023 | 7 | 2023 |
| Superhalogen doping of aromatic heterocycles; effective approach for the enhancement of static and dynamic NLO response M Asif, H Sajid, MA Gilani, K Ayub, T Mahmood Vacuum 203, 111301, 2022 | 7 | 2022 |
| Nonlinear Optical Properties and Phototunable Absorption of a Substituted Dihydroazulene–Vinylheptafulvene Pair of Photochromes I Bayach, N Almutlaq, MA Alkhalifah, M Asif, K Ayub, NS Sheikh ACS omega 8 (21), 18951-18963, 2023 | 2 | 2023 |
| Understanding the stabilities and non-linear optical response of transition metal endo-doped B12N12 and B12P12 nanocages; a density functional theory investigation M Asif, MHSA Hamid, I Bayach, NS Sheikh, K Ayub Physica Scripta 99 (10), 105522, 2024 | 1 | 2024 |
| Band gap engineering of 9, 10-(bis-4-phenylazenyl) anthracene for application in dye sensitized solar cells H Sahar, M Asif, A Ahsan, M Aetizaz, K Ayub Solar Energy 277, 112713, 2024 | 1 | 2024 |
| DFT investigation of M2F superalkali doped dodecafluorophenylene (C13H10F12) derivatives with remarkable static and dynamic NLO response M Asif, S Sarfaraz, K Ayub Physica Scripta 99 (6), 065108, 2024 | 1 | 2024 |
Khurshid AyubCOMSATS University AbbottabadVerified email at cuiatd.edu.pk
