Journal Papers:

Sr #	Description
1	Shehzad, M. K., Altaf, Y., Mehdi, M. Z., Ahmed, F., & Abbas, F. (2025). Computational insight into Thieno [3, 2-b] thiophene based nonfused-ring electron acceptors as organic solar cells precursors. Journal of Molecular Liquids, 128878.
2	Ahmed, F., Ali, M., Yousaf, F., Hassan, N. U., & Altaf, Y. (2025). Comprehensive analysis of structural, electronic, optical, and thermoelectric properties of X2PtCl6 (X= K, Cs, Rb): A first-principles DFT study. Chemical Physics, 595, 112717.
3	Usama Bin Aslam, M., Hassan, N. U., Ahmed, F., Yousaf, F., Ali, M., & Altaf, Y. (2025). Enhanced Thermoelectric and Optical Properties via In Substitution in Cs2XInBr6 (X═ Na, In) Double Perovskites for Low‐Cost Energy Applications. ChemistrySelect, 10(21), e01001.
4	Khurshid, A., Altaf, Y., Tahir, M. N., Mughal, E. U., Trovitch, R. J., & Zafar, M. N. (2025). Palladium (II) pyridylidene sulfonamide (PYSA) catalysts featuring Ortho-Substitution allow for improved electrocatalytic CO2 reduction. Inorganic Chemistry Communications, 173, 113838.
5	Umar, Z., Altaf, Y., Ahmed, F., Hassan, N. U., Ali, M., Zulfiqar, M., & Yousaf, F. (2024). Band structure engineering to improve the optical and thermoelectric properties of Rb2AgXBr6 (X= Al, In, Ga) for energy applications within DFT framework. Materials Science and Engineering: B, 310, 117728.
6	Zafar, A., Altaf, Y., Zafar, A., Hashmi, M. A., Ahmed, F., & Rubab, S. L. (2024). Unveiling the effects of thallium and bismuth pn doping on germanium-based clusters (n5 to n12) for applications in semiconductor materials. Materials Science in Semiconductor Processing, 184, 108818.
7	Hasan, R., Altaf, Y., Jabeen, N., Hassan, N. U., Ahmed, F., Hussain, S., ... & Al-Asbahi, B. A. (2024). ZnS@ Fe2O3 core–shell nanorod arrays for supercapattery applications; theoretical evaluation of faradic and non-faradic behavior using Dunn’s model. Journal of Electroanalytical Chemistry, 966, 118411.
8	Rubab, S. L., Raza, A. R., Nisar, B., Ashfaq, M., Altaf, Y., Hussain, R., ... & Ali, H. M. (2023). Synthesis, crystal structure, DFT calculations, Hirshfeld surface analysis and in silico drug-target profiling of (R)-2-(2-(1, 3-dioxoisoindolin-2-yl) propanamido) benzoic acid methyl ester. Molecules, 28(11), 4375.
9	Raza, A. R., Rubab, S. L., Ashfaq, M., Altaf, Y., Tahir, M. N., Rehman, M. F. U., ... & Alasmari, A. F. (2023). Evaluation of antimicrobial, anticholinesterase potential of indole derivatives and unexpectedly synthesized novel benzodiazine: characterization, DFT and Hirshfeld charge analysis. Molecules, 28(13), 5024.
10	Mubashir, T., Tahir, M. H., Altaf, Y., Ahmad, F., Arshad, M., Hakamy, A., & Sulaman, M. (2023). Statistical analysis and visualization of data of non-fullerene small molecule acceptors from Harvard organic photovoltaic database. Structural similarity analysis with famous non-fullerene small molecule acceptors to search new building blocks. Journal of Photochemistry and Photobiology A: Chemistry, 437, 114501.
11	Naseem, M., Asghar, S., Farooq, U., Lakhani, A., Altaf, Y., & Hashmi, M. A. (2023). Determination of the Absolute Configuration of Ballonigrin Lactone A Using Density Functional Theory Calculations. ACS omega, 8(2), 1923-1928.
12	Altaf, Y., Ullah, S., Khan, F. A., Maalik, A., Rubab, S. L., & Hashmi, M. A. (2021). Finding new precursors for light harvesting materials: a computational study of the fluorescence potential of benzanthrone dyes. ACS omega, 6(47), 32334-32341.
13	Y. Altaf, M. Yar, M. A. Hashmi (2020). Main-group metal cyclophane complexes with high coordination numbers. RSC Advances 10(51): 30796-30805.
14	M. Anker, Y. Altaf, M. Lein, M. Coles (2019). Reaction of In-Zn bonds with organic azides: products that result from hetero- and homobimetallic behavior. Dalton Transactions. 48(44): 16588-16594.
15	A. Maalik, F. A. Khan, A. Mumtaz, A. Mehmood, S. Azhar, M. Atif, S. Karim, Y. Altaf, I. Tariq (2014). Pharmacological Applications of Quercetin and its Derivatives: A Short Review. Tropical Journal of Pharmaceutical Research 13(9): 1561-1566.
16	S. Murtaza, T. Ghous, S. Ahmed, R. Samme Ullah, A. Abbas, T. Riaz, Y. Altaf, M. Khan (2013). On-line anti-acetylcholine esterase activity of extracts of Oxystelma esculentum, Aerva javanica and Zanthoxylum armatum. Journal of the Chemical Society of Pakistan, 35(3): 800-803.