| DFT investigation of adsorption of nitro-explosives over C2N surface: Highly selective towards trinitro benzene S Sarfaraz, M Yar, AA Khan, R Ahmad, K Ayub Journal of Molecular Liquids 352, 118652, 2022 | 49 | 2022 |
| Computational investigation of a covalent triazine framework (CTF-0) as an efficient electrochemical sensor S Sarfaraz, M Yar, M Ans, MA Gilani, R Ludwig, MA Hashmi, M Hussain, ... RSC advances 12 (7), 3909-3923, 2022 | 35 | 2022 |
| Covalent triazine framework (CTF-0) surface as a smart sensing material for the detection of CWAs and industrial pollutants S Sarfaraz, M Yar, K Ayub Materials Science in Semiconductor Processing 139, 106334, 2022 | 32 | 2022 |
| Interaction of imidazolium based ionic liquid electrolytes with carbon nitride electrodes in supercapacitors; a step forward for understanding electrode–electrolyte interaction M Aetizaz, S Sarfaraz, K Ayub Journal of Molecular Liquids 369, 120955, 2023 | 28 | 2023 |
| Efficient detection of nerve agents through carbon nitride quantum dots: A DFT approach YSS Al-Faiyz, S Sarfaraz, M Yar, S Munsif, AA Khan, B Amin, NS Sheikh, ... Nanomaterials 13 (2), 251, 2023 | 25 | 2023 |
| Remarkable Single Atom Catalyst of Transition Metal (Fe, Co & Ni) Doped on C2N Surface for Hydrogen Dissociation Reaction AB Shah, S Sarfaraz, M Yar, NS Sheikh, HH Hammud, K Ayub Nanomaterials 13 (1), 29, 2022 | 22 | 2022 |
| Enhanced non-linear optical response of calix [4] pyrrole complexant based earthides in the presence of oriented external electric field A Ahsan, S Sarfaraz, F Fayyaz, M Asghar, K Ayub Journal of Molecular Liquids 350, 118504, 2022 | 22 | 2022 |
| Adsorption and dissociation of H2 molecule over first-row transition metal doped C24 nanocage as remarkable SACs: A comparative study S Sarfaraz, M Yar, R Hussain, K Ayub International Journal of Hydrogen Energy 48 (54), 20633-20645, 2023 | 18 | 2023 |
| The electronic properties, stability and catalytic activity of metallofullerene (M@ C60) for robust hydrogen evolution reaction: DFT insights S Sarfaraz, M Yar, K Ayub International Journal of Hydrogen Energy 51, 206-221, 2024 | 16 | 2024 |
| Transition Metal-Doped C20 Fullerene-Based Single-Atom Catalysts with High Catalytic Activity for Hydrogen Dissociation Reaction S Sarfaraz, M Yar, NS Sheikh, I Bayach, K Ayub ACS omega 8 (15), 14077-14088, 2023 | 15 | 2023 |
| Structure and electronic characterization of pristine and functionalized single wall carbon nanotube interacting with sulfide ion: A density functional theory approach S Bibi, S Sarfaraz, M Yar, MI Zaman, A Niaz, A Khan, MA Hashmi, K Ayub Journal of Molecular Liquids 366, 120144, 2022 | 15 | 2022 |
| Metal-free supramolecular reduction of nitro compounds into the cucurbit [7] uril cavity: testing the enabling technique in aqueous media S Mkrtchyan, VB Purohit, S Sarfaraz, M Yar, K Ayub, VO Iaroshenko ACS Sustainable Chemistry & Engineering 11 (23), 8406-8412, 2023 | 14 | 2023 |
| Theoretical study of 36Adz based alkaline earthides M+ (36Adz) M−(M+= Li & Na; M−= Be, Mg & Ca) with remarkable nonlinear optical response A Ahsan, S Sarfaraz, F Fayyaz, M Asghar, K Ayub Materials Science in Semiconductor Processing 153, 107119, 2023 | 13 | 2023 |
| Highly efficient transition metal doped C24 electrocatalysts for hydrogen evolution reaction: kinetic and thermodynamic aspects S Sarfaraz, M Yar, MU Ashraf, K Ayub Materials Science in Semiconductor Processing 168, 107840, 2023 | 12 | 2023 |
| Organic transformations in the confined space of porous organic cage CC2; catalysis or inhibition A Mukhtar, S Sarfaraz, K Ayub RSC advances 12 (37), 24397-24411, 2022 | 12 | 2022 |
| Probing the catalytic activity of first-row transition metal doped C20 fullerene as remarkable HER electrocatalysts: a DFT study S Sarfaraz, M Yar, A Lakhani, NS Sheikh, I Bayach, K Ayub Materials Science in Semiconductor Processing 167, 107785, 2023 | 11 | 2023 |
| Alkaline earthides based on 15-crown-5 ether with remarkable NLO response A Ahsan, S Sarfaraz, MA Gilani, T Mahmood, Z Ahmad, K Ayub The European Physical Journal Plus 137 (10), 1149, 2022 | 11 | 2022 |
| Benzimidazole bearing thiourea analogues: Synthesis, β-glucuronidase inhibitory potential and their molecular docking study H Ullah, H Zada, F Khan, S Hayat, F Rahim, A Hussain, A Manzoor, ... Journal of Molecular Structure 1270, 133941, 2022 | 10 | 2022 |
| Cavitands based nanocapsule as smart and highly effective vehicle for 5-fluorouracil anti-cancer drug delivery: DFT insights S Sarfaraz, M Yar, M Sohaib, MU Ashraf, K Ayub Journal of Molecular Liquids 399, 124436, 2024 | 9 | 2024 |
| Comparative analysis of interaction of ionic liquids with porous and non-porous electrode materials A Sajjad, S Sarfaraz, NS Sheikh, HH Hammud, K Ayub Journal of Molecular Liquids 391, 123335, 2023 | 9 | 2023 |
Khurshid AyubCOMSATS University AbbottabadVerified email at cuiatd.edu.pk
