| 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 | 42 | 2021 |
| Superalkali-based alkalides Li3O@[12-crown-4] M (where M= Li, Na, and K) with remarkable static and dynamic NLO properties; A DFT study A Ahsin, K Ayub Materials Science in Semiconductor Processing 138, 106254, 2022 | 40 | 2022 |
| Remarkable electronic and NLO properties of bimetallic superalkali clusters: a DFT study A Ahsin, K Ayub Journal of Nanostructure in Chemistry, 1-17, 2021 | 35 | 2021 |
| Alkaline earth metals serving as source of excess electron for alkaline earth metals to impart large second and third order nonlinear optical response; a DFT study A Ahsin, A Ali, K Ayub Journal of Molecular Graphics and Modelling 101, 107759, 2020 | 31 | 2020 |
| Theoretical investigation of superalkali clusters M2OCN and M2NCO (where M= Li, Na, K) as excess electron system with significant static and dynamic nonlinear optical response A Ahsin, K Ayub Optik 227, 166037, 2021 | 30 | 2021 |
| Oxacarbon superalkali C3X3Y3 (X= O, S and Y= Li, Na, K) clusters as excess electron compounds for remarkable static and dynamic NLO response A Ahsin, K Ayub Journal of Molecular Graphics and Modelling 106, 107922, 2021 | 24 | 2021 |
| M@[12-crown-4] and M@[15-crown-5] where (M= Li, Na, and K); the very first examples of non-conventional one alkali metal-containing alkalides with remarkable static and dynamic … A Ahsin, T Jadoon, K Ayub Physica E: Low-Dimensional Systems and Nanostructures 140, 115170, 2022 | 18 | 2022 |
| Zintl based superatom P7M2 (M= Li, Na, K & Be, Mg, Ca) clusters with excellent second and third-order nonlinear optical response A Ahsin, K Ayub Materials Science in Semiconductor Processing 134, 105986, 2021 | 18 | 2021 |
| Extremely large static and dynamic nonlinear optical response of small superalkali clusters NM3M’(M, M’= Li, Na, K) A Ahsin, K Ayub Journal of Molecular Graphics and Modelling 109, 108031, 2021 | 17 | 2021 |
| Germanium-based superatom clusters as excess electron compounds with significant static and dynamic NLO response; a DFT study A Ahsin, AB Shah, K Ayub RSC advances 12 (1), 365-377, 2022 | 14 | 2022 |
| Transition metals based metalides TM-Janus-TM (where TM= Sc–Zn and Janus= F6C6H6); A theoretical study of nonconventional metalides with excellent static and dynamic nonlinear … A Ahsin, A Ali, K Ayub Materials Science in Semiconductor Processing 162, 107506, 2023 | 11 | 2023 |
| A probe to surface reactivity, crystal structure, and DFT investigations for newly synthesized 4, 5-bis (4-Nitrophenyl)-8a-phenyl-decahydro-[1, 3] diazino [4, 5-d] pyrimidine-2 … Y El Bakri, M Kurbanova, A Ahsin, N Ramazanzade, R Al-Salahi Crystals 13 (6), 942, 2023 | 7 | 2023 |
| Synthesis, single crystal structure, NBO investigations, and Hirshfeld topology analysis of new ethyl-5, 8-dimethyl-6-phenyl-(1H-pyrrol-1-yl)-6, 7-dihydrothieno [2, 3-c … Y El Bakri, A Ahsin, SK Mohamed, EA Bakhite, O Younis, SAH Al-Waleedy, ... Journal of Molecular Structure 1292, 136168, 2023 | 4 | 2023 |
| Geometric, Electronic, and Optoelectronic Properties of Carbon-Based Polynuclear C3O[C(CN)2]2M3 (where M = Li, Na, and K) Clusters: A DFT Study I Bayach, A Ahsin, SU Majid, U Rashid, NS Sheikh, K Ayub Molecules 28 (4), 1827, 2023 | 4 | 2023 |
| Theoretical investigation of lithium-based clusters Lin (where n= 3, 5, 7) with remarkable electronic and frequency-dependent NLO properties A Ahsin, K Ayub The European Physical Journal Plus 137 (7), 803, 2022 | 4 | 2022 |
| Polaron formation in conducting polymers: a novel approach to designing materials with a larger NLO response A Ahsin, I Ejaz, S Sarfaraz, K Ayub, H Ma ACS omega 9 (12), 14043-14053, 2024 | 2 | 2024 |
| Synthesis, crystal structure investigation and computational studies binding of (7S, 8R)-7-acetyl-8-(4-chlorophenyl)-3-(ethylthio)-1, 6-dimethyl-7, 8-dihydroisoquinoline-4 … EA Bakhite, S Karthikeyan, A Ahsin, IS Marae, AE Abdel-Rahman, ... Journal of Molecular Structure 1307, 137974, 2024 | 1 | 2024 |
| Synthesis, crystal structure investigation, and theoretical approaches to discover potential 6-bromo-3-cyanocoumarin as a potent inhibitor MetAP (methionine aminopeptidase) 2 Y El Bakri, M Kurbanova, A Ahsin, S Karthikeyan, A Maharramov, ... Chemical Physics Impact 8, 100477, 2024 | 1 | 2024 |
| Insights into the crystal structure investigation and virtual screening approach of quinoxaline derivatives as potent against c-Jun N-terminal kinases 1 SK Mohamed, S Karthikeyan, O A. Omran, A Ahsin, H Salah, JT Mague, ... Journal of Biomolecular Structure and Dynamics, 1-20, 2024 | 1 | 2024 |
| Insight into a novel cobalt complex with promising electric energy stocker properties: A combined DFT and experimental study J Makhlouf, A Ahsin, Y El Bakri, A Valkonen, R Al-Salahi, W Smirani Inorganic Chemistry Communications 158, 111537, 2023 | 1 | 2023 |
Khurshid AyubCOMSATS University AbbottabadVerified email at cuiatd.edu.pk
