Embedded Files
2026
2026
S. Gómez, U. Ali, A. Muroni, A. Mele, M. E. Di Pietro, T. Giovannini, Unveiling the Molecular Driving Forces of Pollutant Extraction by Hydrophobic Eutectic Solvents, Journal of Physical Chemistry B, (2026). DOI PDF
S. Abbas, U. Ali*, A. E. Ghazali, F. Baila and A. Tounsi, From Molecular Design to Device Performance: DFT and TD-DFT Insights into Small-Molecule Organic Solar Cells, International Journal of Quantum Chemistry, (2026), 126(15): e70273. DOI PDF
2025
2025
B. Hachlaf*, U. Ali, O. Britel, H. El-Idrissi, S. Abbas, A. A. El Hassani, A. T. Benjelloun, M. El-Maazawi, T. Saffaj, Internal acceptor engineering in phenothiazine-based organic dyes for dye-sensitized solar cells: A DFT/TDDFT study of electronic structure, optical response, and photovoltaic performance, Journal of the Indian Chemical Society, (2025), 102(12): 102280. DOI PDF
2024
2024
H. Etabti*, U. Ali, A. Fitri, A. Touimi Benjelloun, R. Kacimi, M. Benzakour, M. Mcharfi, Computational Investigation of the Stability and Efficiency of Indenoindene-based A-π-D-π-A Type Compounds in Organic Photovoltaics Cells, Physical Chemistry Research, Volume 12(4): 1019-1035. DOI PDF
R. Kacimi*, U. Ali, A. Azaid, S. Sarfaraz, M. Raftani, L. Bejjit, M. Bouachrine, Quantum chemical study of symmetrical non-fullerene acceptor chromophores for organic photovoltaics, Computational and Theoretical Chemistry, (2024), 1233: 1144756. DOI PDF
2022
2022
U. Ali*, F. Abbas, An extension of electron acceptor sites around Thiazolothiazole unit for evaluation of large power conversion efficiency: A theoretical insight, Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, (2022) 281: 121610. DOI PDF
U. Ali*, H. Etabti, H. M. R. Ahmad, S. U. Zafar, The conformational control of small D-A-D organic solar cells for large power conversion efficiency: A deep quantum chemistry analysis, Computational and Theoretical Chemistry, (2022) 1215: 113831. DOI PDF
U. Ali*, E. A. Shaban, H. M. R. Ahmad, Design Approaches of Imide Based Organic Solar Cells with Computational Chemistry State-of-the-art Density Functional Theory: A Perspective Review, Annals of Materials Science and Engineering, (2022), 6(1): 1047. DOI PDF
F. Abbas, U. Ali*, A. Tallat, H. M. R. Ahmad, S. A. Siddique, Z. Zeb, M. B. A. Siddique, An Optoelectronic Study to Design Better Benzodithiophene (BDT) Donor Unit Based Non-Fullerene Organic Solar Cells (OSCs): The DFT Approaches, Chemical Papers, (2022), Volume 76, pages 4977 – 4987. DOI PDF
F. Abbas, U. Ali*, H. M. R. Ahmad, et al., Body centered non-fullerene acceptors substitution on triangular shaped Sub-phthalocyanines (SubPcs) based A-D-A organic solar cells: A step toward new strategies for better performances, Optical and Quantum Electronics, (2022), Volume 54, article number 21. DOI PDF
F. Abbas, U. Ali*, H. M. R. Ahmad, et al., Role of Iodo-Substituted Subphthalocyanine (SubPcs) π-conjugated aromatic N-fused di-Iminoisonidole units on the performance of non-fullerene small organic solar cells, Computational and Theoretical Chemistry, (2022) 1207: 113508. DOI PDF
2021
2021
U. Ali*, H. M. R. Ahmad, M. Faizan, et al., Designing four naphthalene di-imide based small organic solar cells with 5,6-difluoro-3-oxo-2,3-dihydro-indene non-fullerene acceptors, Optical and Quantum Electronics, (2021), Volume 53(9), article number 541. DOI PDF
A. Kiran, U. Ali*, A. Hussain, et al., Molecular designing of tetra-aryl-p-benzoquinones derivatives toward strong optical properties, Chemical Papers, (2021), Volume 75(11), pages 6661 – 6671. DOI PDF
U. Ali*, A. Tariq, A. Kiran, et al., Tuning the absorption and optoelectronic properties of naphthalene diimide based solar cells with non-fullerene acceptors, Chemical Papers, (2021), Volume 75(6), pages 4327 – 433675. DOI PDF
M. Abbas, U. Ali*, M. Faizan, et al., Spirofluorene based small molecules as an alternative to traditional non-fullerene acceptors for organic solar cells, Optical and Quantum Electronics, (2021), Volume 53(5), article number 246. DOI PDF
2020
2020
T. Iftikhar, U. Ali*, M. Shoaib, Theoretical study of α, β unsaturated carbonyl thiophene derivatives to investigate optoelectronic properties toward organic photovoltaics, Journal of Molecular Modelling, (2020), Volume 26(12), article number 342. DOI PDF
J. I. Orege, A. O. Adeyemo, A. O. Fasakin, O. B. Omitola, U. Ali, E. I. Adeyeye, Effect of Alkaline Pretreatment on the Properties of Nigerian Castor Seed (Ricinus communis L.) Oil and Biodiesel Produced Thereof, Oriental Journal of Chemistry, (2020), 36(1). DOI PDF
M. T. K. Khan, S. G. Li, B. Wu, X. Wu, U. Ali, M. Shoaib, A critical review on synthesis and Biological Screening of 1,3,4-Oxadiazole based NSAIDs Derivatives, Life Science Journal, (2020), 17(10). DOI PDF
2019
2019
U. Ali*, A. Javed, H. Ramzan, M. Shoaib, A. Raza, M. T. Khalil, et al., Molecular designing of naphthalene diimide based fullerene-free small organic solar cell-Acceptors with high photovoltaic performance by density functional theory, Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, (2019), 228: 117685. DOI PDF
U. Ali*, A. Javed, M. Shoaib, M. Kashif, A. Raza, S. B. Cheng, J. Iqbal, Designing difluoro substituted benzene ring-based fullerene free acceptors for small Naphthalene Di-Imide based molecules with DFT approaches, Optical and Quantum Electronics, (2019), Volume 51(10), article number 332. DOI PDF
M. Ajmal, U. Ali*, A. Javed, A. Tariq, Z. Arif, J. Iqbal, et al., Designing indaceno thiophene-based three new molecules containing non-fullerene acceptors as strong electron withdrawing groups with DFT approaches, Journal of Molecular Modeling, (2019), Volume 25(10), article number 311. DOI PDF
Amanullah, U. Ali*, et al., Benchmark study of benzamide derivatives and four novel theoretically designed (L1, L2, L3, and L4) ligands and evaluation of their biological properties by DFT approaches, Journal of Molecular Modeling, (2019), Volume 25(8), article number 223. DOI PDF
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