标题/作者	年份
Machine learning for organic photovoltaic polymers: A minireview A Mahmood, A Irfan, JL Wang Chinese Journal of Polymer Science 40 (8), 870-876	2022
Simultaneously enhanced efficiency of eco-friendly structural characterization of the dithienocyclopentacarbazole donor based acceptors with narrow bandgap for high-performance organic solar cells M Ans, A Ayub, N Alwadai, A Rasool, M Zahid, J Iqbal, MS Al-Buriahi Journal of Physics D: Applied Physics 55 (23), 235501	2022
Impact of end-capped modification of MO-IDT based non-fullerene small molecule acceptors to improve the photovoltaic properties of organic solar cells M Waqas, J Iqbal, RF Mehmood, SJ Akram, AM Shawky, M Raheel, ... Journal of Molecular Graphics and Modelling 116, 108255	2022
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 T Mubashir, MH Tahir, Y Altaf, F Ahmad, M Arshad, A Hakamy, ... Journal of Photochemistry and Photobiology A: Chemistry 437, 114501	2023
Multidimensional modeling assisted mining of GDB17 chemical database: A search for polymer donors for organic solar cells and machine learning assisted performance prediction AM Mebed, HM Jafri, A Hakamy, AM Abd‐Elnaiem, M Sulaman, ... International Journal of Quantum Chemistry 122 (23), e26991	2022
Impact of halogens on electronic and photovoltaic properties of organic semiconductors: A multiscale computational modeling N Alwadai, ZM Elqahtani, SUD Khan, AMS Pembere, A Badshah, ... Journal of Physical Organic Chemistry 35 (8), e4388	2022
DFT based modeling of asymmetric non-fullerene acceptors for high-performance organic solar cell N Kanwal, R Hussain, A Sattar, MA Assiri, M Imran, A Hussain, MA Yawer, ... Optical and Quantum Electronics 54 (9), 546	2022
Designing efficient AD-A1-DA type fullerene free acceptor molecules with enhanced power conversion efficiency for solar cell applications MMA Iqbal, M Arshad, MY Mehboob, MS Khan, S Piracha Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 285, 121844	2023
Accelerating the discovery of high-performance donor/acceptor pairs in photovoltaic materials via machine learning and density functional theory X Liu, Y Shao, T Lu, D Chang, M Li, W Lu Materials & Design 216, 110561	2022
Effect of different end-capped donor moieties on non-fullerenes based non-covalently fused-ring derivatives for achieving high-performance NLO properties M Khalid, I Shafiq, K Mahmood, R Hussain, MF ur Rehman, MA Assiri, ... Scientific Reports 13 (1), 1395	2023
Theoretical study of the structure-activity relationship of the S-shaped acceptor molecules for organic solar cell applications MMA Iqbal, MY Mehboob, T Hassan Materials Science in Semiconductor Processing 148, 106763	2022
High electron mobility due to extra π-conjugation in the end-capped units of non-fullerene acceptor molecules: a DFT/TD-DFT-based prediction MMA Iqbal, MY Mehboob, T Hassan, MS Khan, M Arshad Journal of Molecular Modeling 28 (9), 278	2022
Design of Solid Electrolytes with Fast Ion Transport: Computation-Driven and Practical Approaches MK Tufail, P Zhai, M Jia, N Zhao, X Guo Energy Material Advances 4, 0015	2023
Designing easily synthesizable non-fused small acceptors for organic solar cells S Zahid, A Rasool, S Zahid, M Ans, J Iqbal, IH El Azab, GAM Mersal, ... Solar Energy 246, 23-35	2022
A data mining assisted designing of quinoxaline-based small molecule acceptors for photovoltaic applications and quantum chemical calculations assisted molecular characterization KM Katubi, S Naeem, MY Mehboob, ZA Alrowaili, MS Al-Buriahi Chemical Physics Letters 813, 140326	2023
Transition Metal-Decorated Mg12O12 Nanoclusters as Biosensors and Efficient Drug Carriers for the Metformin Anticancer Drug M Arshad, S Arshad, MK Majeed, J Frueh, C Chang, I Bilal, SI Niaz, ... ACS omega 8 (12), 11318-11325	2023
Synthesis, characterization and exploration of photovoltaic behavior of hydrazide based scaffolds: a concise experimental and DFT study M Haroon, T Akhtar, M Khalid, H Mehmood, MA Asghar, R Baby, R Orfali, ... RSC advances 13 (11), 7237-7249	2023
Energy Level Prediction of Organic Semiconductors for Photodetectors and Mining of a Photovoltaic Database to Search for New Building Units J Saleh, S Haider, MS Akhtar, M Saqib, M Javed, S Elshahat, GM Kamal Molecules 28 (3), 1240	2023
Investigation on the potential application of some metal oxide nanoclusters in the detection of phenytoin in gas and solvent phases through density functional theory calculations MS Hoseininezhad-Namin, Z Javanshir, E Rahimpour, A Jouyban Inorganic Chemistry Communications 150, 110526	2023
Machine learning assisted designing of organic semiconductors for organic solar cells: High-throughput screening and reorganization energy prediction KM Katubi, M Saqib, M Maryam, T Mubashir, MH Tahir, M Sulaman, ... Inorganic Chemistry Communications 151, 110610	2023

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