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RESEARCH PAPER · Journal of Photochemistry and Photobiology A Chemistry · 2023

Impact of symmetry breaking on the performance of non-fullerene acceptors (NFAs) for photo and thermally stable organic solar cells (OSCs): A DFT-based interrogation and investigation

Muhammad Ramzan Saeed Ashraf Janjua

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Impact of symmetry breaking on the performance of non-fullerene acceptors (NFAs) for photo and thermally stable organic solar cells (OSCs): A DFT-based interrogation and investigationOriginalPerformance prediction of polymer-fullerene organic solar cells and data mining-assisted designing of new polymers5Strategies Toward End-group Engineering of Chrysene Core-based Non-fullerene Acceptors for High Performance Organic Solar Cells: A DFT Study14Synthetic accessibility-informed designing of efficient organic semi-conductors for organic solar cells3Data mining and library generation to search electron-rich and electron-deficient building blocks for the designing of polymers for photoacoustic imaging34Designing efficient materials for high-performance organic solar cells: Detailed chemical space exploration, machine learning and virtual screening11Use of benzothiophene ring to improve the photovoltaic efficacy of cyanopyridinone-based organic chromophores: a DFT study13Computational design of new polymers having low exciton binding energy for organic solar cells fabrication: Chemical generation and visualization8Designing high-efficiency organic semi-conductors for organic photodetectors assisted by machine learning and property prediction6Machine learning assisted designing of Y-series small molecule acceptors: Library generation and property prediction54Machine learning-assisted chemical space generation of small molecule organic semiconductors for efficient photodetectors6Engineering of asymmetric A1-D1-A2-D2-A1 type non-fullerene acceptors of 4T2CSi–4F derivatives to enhance photovoltaic properties: A DFT study21Exploring the optoelectronic properties of Flavylium cations as acceptors in organic solar Cells: DFT/TD-DFT investigations28An innovative approach to design readily synthesizable polymers for all-polymer solar cells3Generation of chemical library of near-IR dyes for photovoltaics applications2Photovoltaic response promoted via intramolecular charge transfer in triphenylpyridine core with small acceptors: A DFT/TD-DFT study18UV/visible absorption maxima prediction of water-soluble organic compounds and generation of library of new organic compounds3Machine learning-assisted designing of compounds with higher glass transition temperature. Chemical space visualization and synthetic accessibility determination1Design and computational analysis of nitrobenzofurazan-based non-fullerene acceptors for organic solar cells: A DFT and molecular dynamics simulation study18Improvement of efficiency and stability of perovskite solar cells using CTF-0 and combination with anthracene: A computational study7Rational design and DFT-based study of non-fullerene acceptors for high-performance organic solar cells: End-cap and Core modifications for enhanced charge transfer1Characterization and light-responsive behavior of anthraquinone azo-dye thin films for optoelectronic device applications11Machine Learning Assisted Designing of Dyes and Oscillator Strength Prediction: Chemical Space Generation and Visualization5Structural and physicochemical properties of azo based materials for organic solar cell application: A DFT approach1Tuning peripheral acceptors in pyran core functional materials to boost photovoltaic efficiency5First-principles study of hydrogen adsorption energy and preferred storage site in Mg Ni alloys1Machine learning-driven design of near-infrared absorbing dyes for high-performance photovoltaics2Rational molecular design of star-shaped small molecule donors based on BODIPY for high-performance organic solar cells applications0Exploring the synergy effects of π-spacer engineering, end acceptor group modification and chlorination on TPA-BT based small molecular donors for organic solar cells: A DFT investigation1Tuning optoelectronic and NLO properties of naphthalimide-phenothiazine dyes using cyano groups – a computational study0Data-driven design and screening of thermally activated delayed fluorescence (TADF) compounds using TADF likeness and synthetic accessibility scores3Interpretable prediction model for organic solar cell performance: A principal component analysis-based investigation of feature importance1Rational design of triphenylamine–benzothiophene-based donor materials for enhanced photovoltaic performance in solar cells: a DFT study1Data‐Driven Molecular Architectonics for Dye Discovery: Integrating Gradient Boosting Paradigms With Retrosynthetic Fragmentation for Band Gap Optimization0Molecular-level screening of substituted porphyrinoid/azomethine macrocycles for indoor light harvesting: DFT/TD-DFT, Hammett analysis and multi-source spectral matching0Theoretical insights into central-core fusion and unilateral asymmetric π-bridge engineering for high-performance non-fullerene acceptors0

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  1. Performance prediction of polymer-fullerene organic solar cells and data mining-assisted designing of new polymers

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  2. Strategies Toward End-group Engineering of Chrysene Core-based Non-fullerene Acceptors for High Performance Organic Solar Cells: A DFT Study

    Journal of Computational Biophysics and Chemistry · 2023-08-20

    Ayesha Idrees, Ateeq ur-Rehman, Muhammad Waqas, Mohamed Shaban, Sameerah I. Al‐Saeedi, Naifa S. Alatawi, Mahmoud A. A. Ibrahim, Tamer H. A. Hasanin, N. M. A. Hadia, Rasheed Ahmad Khera

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  3. Synthetic accessibility-informed designing of efficient organic semi-conductors for organic solar cells

    Chemical Physics Letters · 2023-09-25

    Beriham Ibrahim Basha, Farooq Ahmad, Misbah Sehar Abbasi, Tayyaba Najam, Syed Shoaib Ahmad Shah, Ziyad Awadh Alrowaili, Mohammed Sultan Al-Buriahi

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  4. Data mining and library generation to search electron-rich and electron-deficient building blocks for the designing of polymers for photoacoustic imaging

    Heliyon · 2023-10-26

    Muhammad Ishfaq, Tayyaba Mubashir, Safaa N. Abdou, Mudassir Hussain Tahir, Mohamed Ibrahim Halawa, Mohamed M. Ibrahim, Yulin Xie

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  5. Designing efficient materials for high-performance organic solar cells: Detailed chemical space exploration, machine learning and virtual screening

    Chemical Physics Letters · 2023-11-15

    Muhammad Khurram Tufail, Syed Shoaib Ahmad Shah, Salahuddin Khan, Farooq Ahmad, Farooq Ahmad, Lucy W. Kiruri, Misbah Sehar Abbasi, Ali Hasan Ahmad

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  6. Use of benzothiophene ring to improve the photovoltaic efficacy of cyanopyridinone-based organic chromophores: a DFT study

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    Iqra Shafiq, Muhammad Khalid, Gul Maria, Nadeem Raza, Ataualpa Albert Carmo Braga, Saifullah Bullo, Mohamed Khairy

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  7. Computational design of new polymers having low exciton binding energy for organic solar cells fabrication: Chemical generation and visualization

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    Fatimah Mohammed A. Alzahrani, Alvi Muhammad Rouf, Jawayria Najeeb, Sumaira Naeem, Bilal Siddique, Muhammad Faizan Nazar, Ziyad Awadh Alrowaili, Imed Boukhris, Mohammed Sultan Al-Buriahi

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  8. Designing high-efficiency organic semi-conductors for organic photodetectors assisted by machine learning and property prediction

    Chemical Physics · 2024-04-11

    Khadijah Mohammedsaleh Katubi, Muhammad Saqib, Muhammad Sulaman, Ziyad Awadh Alrowaili, Mohammed Sultan Al-Buriahi

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  9. Machine learning assisted designing of Y-series small molecule acceptors: Library generation and property prediction

    Journal of Photochemistry and Photobiology A Chemistry · 2024-04-12

    Farooq Ahmad, Asif Mahmood, Islam H. El Azab, Nafees Ahmad, M.H.H. Mahmoud, Zeinhom Mohamed El-Bahy

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  10. Machine learning-assisted chemical space generation of small molecule organic semiconductors for efficient photodetectors

    Computational Materials Science · 2024-04-25

    Khadijah Mohammedsaleh Katubi, Alvi Muhammad Rouf, Bilal Siddique, Muhammad Faizan Nazar, Ghulam Jillani Ansari, Ziyad Awadh Alrowaili, Mohammed Sultan Al-Buriahi

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  11. Engineering of asymmetric A1-D1-A2-D2-A1 type non-fullerene acceptors of 4T2CSi–4F derivatives to enhance photovoltaic properties: A DFT study

    Journal of Physics and Chemistry of Solids · 2024-05-10

    Usama Saeed, Rabaa Bousbih, Ahmed Mahal, Hasan Sh. Majdi, Nazish Jahan, Majid Sakhi Jabir, Mohamed S. Soliman, Ali Raza Ayub, Nadia H. Elsayed, Sajjad Ali, Rasheed Ahmad Khera, Muhammad Waqas

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  12. Exploring the optoelectronic properties of Flavylium cations as acceptors in organic solar Cells: DFT/TD-DFT investigations

    Solar Energy · 2024-05-15

    Sina Pourebrahimi, Majid Pirooz

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  13. An innovative approach to design readily synthesizable polymers for all-polymer solar cells

    Chemical Physics · 2024-07-09

    Norah Salem Alsaiari, Mudassir Hussain Tahir, Aamir Hussain, Nimra Sultan, Norah Alomayrah, Mohammed Sultan Al-Buriahi, Muhammad Ramzan Saeed Ashraf Janjua

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  14. Generation of chemical library of near-IR dyes for photovoltaics applications

    Dyes and Pigments · 2024-08-31

    Yurong Guan, Mudassir Hussain Tahir, Yasser M. Riyad, Amir Badshah, Zeinhom Mohamed El-Bahy

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  15. Photovoltaic response promoted via intramolecular charge transfer in triphenylpyridine core with small acceptors: A DFT/TD-DFT study

    Materials Science in Semiconductor Processing · 2024-11-06

    Muhammad Adnan Asghar, Aiman Jabbar, Sehar Nadeem, Iqra Shafiq, Nayab Tahir, Khalid Abdullah Alrashidi

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  16. UV/visible absorption maxima prediction of water-soluble organic compounds and generation of library of new organic compounds

    Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy · 2024-11-19

    Aftab Farrukh, Ibrahim A. Shaaban, Mohammed A. Assiri, Mudassir Hussain Tahir, Zeinhom Mohamed El-Bahy

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  17. Machine learning-assisted designing of compounds with higher glass transition temperature. Chemical space visualization and synthetic accessibility determination

    New Journal of Chemistry · 2025-01-01

    Fatimah Mohammed A. Alzahrani, Norah Salem Alsaiari, Sumaira Naeem, Mohammed Sultan Al-Buriahi

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  18. Design and computational analysis of nitrobenzofurazan-based non-fullerene acceptors for organic solar cells: A DFT and molecular dynamics simulation study

    Synthetic Metals · 2025-02-03

    Balkis Abdelaziz, Salah Bouazizi, Bouzid Gassoumi, Salvatore Patanè, Sahbi Ayachi

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  19. Improvement of efficiency and stability of perovskite solar cells using CTF-0 and combination with anthracene: A computational study

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    Vahdat Rafee, Eisa Rahimi, Hossein Tavallali, Rahmatollah Rajabi

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  20. Rational design and DFT-based study of non-fullerene acceptors for high-performance organic solar cells: End-cap and Core modifications for enhanced charge transfer

    Computational and Theoretical Chemistry · 2025-03-27

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  21. Characterization and light-responsive behavior of anthraquinone azo-dye thin films for optoelectronic device applications

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  22. Machine Learning Assisted Designing of Dyes and Oscillator Strength Prediction: Chemical Space Generation and Visualization

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  23. Structural and physicochemical properties of azo based materials for organic solar cell application: A DFT approach

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  24. Tuning peripheral acceptors in pyran core functional materials to boost photovoltaic efficiency

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  25. First-principles study of hydrogen adsorption energy and preferred storage site in Mg Ni alloys

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  26. Machine learning-driven design of near-infrared absorbing dyes for high-performance photovoltaics

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  27. Rational molecular design of star-shaped small molecule donors based on BODIPY for high-performance organic solar cells applications

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  28. Exploring the synergy effects of π-spacer engineering, end acceptor group modification and chlorination on TPA-BT based small molecular donors for organic solar cells: A DFT investigation

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  29. Tuning optoelectronic and NLO properties of naphthalimide-phenothiazine dyes using cyano groups – a computational study

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  30. Data-driven design and screening of thermally activated delayed fluorescence (TADF) compounds using TADF likeness and synthetic accessibility scores

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  31. Interpretable prediction model for organic solar cell performance: A principal component analysis-based investigation of feature importance

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  32. Rational design of triphenylamine–benzothiophene-based donor materials for enhanced photovoltaic performance in solar cells: a DFT study

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  33. Data‐Driven Molecular Architectonics for Dye Discovery: Integrating Gradient Boosting Paradigms With Retrosynthetic Fragmentation for Band Gap Optimization

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  35. Theoretical insights into central-core fusion and unilateral asymmetric π-bridge engineering for high-performance non-fullerene acceptors

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