Unveiling additive effects on molecular packing and charge transfer in organic solar cells: an AIMD and DFT study

Xiang Li, Qingxing Wu, Qiuhua Liu, Zaichun Zhou, Guangjun Zhang and Wanqiang Liu

Phys. Chem. Chem. Phys., 2025, 27, 20266
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Effect of tailoring π-linkers with extended conjugation on the SJ-IC molecule for achieving high VOC and improved charge mobility towards enhanced photovoltaic applications

Hira Zubair, Rana Farhat Mahmood, Muhammad Waqas, Mariam Ishtiaq, Javed Iqbal, Mahmoud A. A. Ibrahim, Shaban R. M. Sayed, Sadia Noor and Rasheed Ahmad Khera

RSC Adv., 2023, 13, 26050
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Theoretical study on the design of Y6 non-fused ring derivatives via non-covalent conformational locks

Suling Wan, Dongmei Wang, Shumei Dou, Wenying Du, Yueling Wang and Chenxiang Ma

New J. Chem., 2025, 49, 19752
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A theoretical investigation for improving the performance of non-fullerene organic solar cells through side-chain engineering of BTR non-fused-ring electron acceptors

Sidra Moeed, R. Bousbih, Ali Raza Ayub, Nadhir N.A. Jafar, Mohammed Aljohani, Majid S. Jabir, Mohammed A. Amin, Hira Zubair, Hasan Majdi, Muhammad Waqas, N.M.A. Hadia and Rasheed Ahmad Khera

Journal of Molecular Graphics and Modelling, 2024, 131, 108792
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π-spacer engineering of metal-free PFCH dyes: a computational approach towards efficient indoor–outdoor DSSCs

Javeria Saeed, Riaz Hussain, Muhammad Durair Sajjad Haider, Aniqa Irshad, Maqbool Ahmad, Ajaz Hussain, Riaz Hussain, Khurshid Ayub and Saleh S. Alarfaji

Chem. Pap., 2025
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Quantum chemical study of symmetricalnon-fullerene acceptor chromophores for organic photovoltaics

R. Kacimi, U. Ali, A. Azaid, S. Sarfaraz, M. Raftani, L. Bejjit and M. Bouachrine

Computational and Theoretical Chemistry, 2024, 1233, 114475
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Designing efficient materials for high-performance of non-fullerene organic solar cells through side-chain engineering on DBT-4F derivatives by non-fused-ring electron acceptors

Ahmad Raza, Muhammad Ans, Rasheed Ahmad Khera, R. Bousbih, Muhammad Waqas, Mohammed Aljohani, Mohammed A. Amin, Ali S. Alshomrany, Saba Zahid and Mohamed Shaban

J Mol Model, 2024, 30
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Exploration of the effect of multiple acceptor and π–spacer moieties coupled to indolonaphthyridine core for promising organic photovoltaic properties: a first principles framework

Mashal Khan, Muhammad Khalid, Shahzad Murtaza, Ataualpa Albert Carmo Braga, Khalid Abdullah Alrashidi and Sarfraz Ahmed

Sci Rep, 2024, 14
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Tuning near-infrared absorption in diketopyrrolopyrrole-based non-fullerene acceptors for efficient organic solar cells via end-group engineering: A combined DFT and SCAPS-1D study

Pankaj Kumar Kushwaha and Sunil Kumar Srivastava

Synthetic Metals, 2026, 318, 118117
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A DFT and TD-DFT Study of Two Hydralazine Derivatives for Organic Solar Cells and Nonlinear Optical Applications

Remi Nkeih Tamighang, Dodo Lydie Ajifack, Stanley Numbonui Tasheh, Nyiang Kennet Nkungli, Charly Tedjeuguim Tsapi, Julius Numbonui Ghogomu and J. O. Caceres

Journal of Chemistry, 2023, 2023, 1
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Tailoring of the thieno [3,2-b] thiophene-based molecule towards promising hole transporting materials for perovskite solar cells

Raheela Sharafat, Ume Salma, Rabia Shakeel, Tai Peng, Ashraf M.M. Abdelbacki and Javed Iqbal

Solar Energy, 2024, 282, 112912
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Exploring the impact of end-capped benzothiazine-based acceptors to lead the photovoltaic properties of solar cells: A DFT/TD-DFT approach

Mashal Khan, Misbah Azhar, Muhammad Khalid, Muhammad Arshad, Sadia Jamal and Rajeh Alotaibi

Materials Science in Semiconductor Processing, 2025, 185, 108996
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A Theoretical Investigation for Exploring the Potential Performance of Non-Fullerene Organic Solar Cells Through Side-Chain Engineering Having Diphenylamino Groups to Enhance Photovoltaic Properties

Fakhar Abbas, R. Bousbih, Ali Raza Ayub, Saba Zahid, Mohammed Aljohani, Mohammed A. Amin, Muhammad Waqas, Mohamed S. Soliman, Rasheed Ahmad Khera and Nazish Jahan

J Fluoresc, 2024, 35, 4077
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A computational insight into enhancement of photovoltaic properties of non-fullerene acceptors by end-group modulations in the structural framework of INPIC molecule

Hira Zubair, Muhamed Salim Akhter, Muhammad Waqas, Mariam Ishtiaq, Ijaz Ahmed Bhatti, Javed Iqbal, Ahmed M. Skawky and Rasheed Ahmad Khera

Journal of Molecular Graphics and Modelling, 2024, 126, 108664
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Developed non-fullerene acceptors with modified BTPT-OD donor core: A DFT and TD-DFT methods to boost organic solar cell performances

Walid Taouali, Amel Azazi, Rym Hassani, Entesar H. EL-Araby and Kamel Alimi

Organic Electronics, 2025, 140, 107226
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Exploration of optoelectronic and photovoltaic properties for azaborinine-based materials via symmetrically coupled acceptors: A DFT/TD-DFT approach

Muhammad Khalid, Shahzad Murtaza, Ayesha Mussarat, Tansir Ahamad, Ataualpa A. C. Braga and Suvash Chandra Ojha

Arab J Chem, 2025, 18, 612025
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Aided design and molecular regulatory mechanism of non-fused ring acceptors in the framework of A-D1-D2-A molecular systems

Minmin Chen, Jinglin Liu, Peng Song and Yuanzuo Li

Journal of Molecular Structure, 2025, 1319, 139498
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Quantum chemical engineering of end-capping acceptors on DNR based molecules for their efficient optoelectronic properties to enhance photovoltaic properties

Mahnoor Awan, Muhammad Muzammal, Hamza Saleem, Muhammad Mohsin and Muhammad Azam Qamar

Phosphorus, Sulfur, and Silicon and the Related Elements, 2026, 1
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Designing Thieno[3,4-c]pyrrole-4,6-dione Core-Based, A2–D–A1–D–A2-Type Acceptor Molecules for Promising Photovoltaic Parameters in Organic Photovoltaic Cells

Tanzeela Noor, Muhammad Waqas, Mohamed Shaban, Shanza Hameed, Ateeq-ur-Rehman, Samia Ben Ahmed, H. A. Alrafai, Sameerah I. Al-Saeedi, Mahmoud A. A. Ibrahim, N. M. A. Hadia, Rasheed Ahmad Khera and Abeer A. Hassan

ACS Omega, 2024, 9, 6403
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A Hammett's analysis of the substituent effect in functionalized diketopyrrolopyrrole (DPP) systems: Optoelectronic properties and intramolecular charge transfer effects

Gabriel Monteiro‐de‐Castro and Itamar Borges

J Comput Chem, 2023, 44, 2256
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Investigating the impact of end-capped acceptor alterations to dimethyl fluorene-based hole transporting material for perovskite solar cells

Raheela Sharafat, Arslan Basharat, Ume Salma, Javed Iqbal, Rasheed Ahmad Khera, Ibrahim A. Shaaban, Mohammed A. Assiri and Lamia Abu El Maati

Journal of Physics and Chemistry of Solids, 2024, 186, 111798
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End-capped engineering of Quinoxaline core-based non-fullerene acceptor materials with improved power conversion efficiency

Sajjad Ali, Muhammad Salim Akhter, Muhammad Waqas, Hira Zubair, Haq Nawaz Bhatti, Ahmed Mahal, Ahmed M. Shawky, Anas Alkhouri and Rasheed Ahmad Khera

Journal of Molecular Graphics and Modelling, 2024, 127, 108699
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Near‐IR‐Absorbing Bis‐Donor Functionalized Aza‐BODIPY Derivatives: Synthesis and Photophysical Study by Using Transient Optical Spectroscopy

Dilip Pinjari, Muhammad Imran, Pratiksha Dad, Rajneesh Misra and Jianzhang Zhao

Chemistry A European J, 2024, 30
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Enhanced Mobility of Electrons via the Peripheral and Spacer Moieties Into Perylene Diimide‐Based Compounds Lead to Promising Photovoltaic Properties: A DFT/TD‐DFT Insight

Mashal Khan, Muhammad Khalid, Muhammad Imran, Shahzad Murtaza and Ataualpa Albert Carmo Braga

J of Physical Organic Chem, 2026, 39
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An Approach Towards Low Energy Loss by End-capped Modification of A2–D–A1–D–A2-type Molecules for Tuning the Photovoltaic Properties of Organic Solar Cells

Ramsha Ali, Sidra Nadeem, Rasheed Ahmad Khera, Abeer A. AlObaid, Ismail Warad, Mahmoud A. A. Ibrahim and Muhammad Waqas

J. Comput. Biophys. Chem., 2023, 22, 1013
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A theoretical study on symmetrical non-fullerene electron acceptors molecules on BDTPT based derivatives to enhance photovoltaic properties of organic solar cells

Alia Semab, Ali Raza Ayub, Saba Zahid, Mohammed A. Amin, Mohammed Aljohani, Fahad M. Almutairi, Majid S. Jabir, Hasan Majdi, Tamer H.A. Hasanin and Rasheed Ahmad Khera

Computational and Theoretical Chemistry, 2024, 1241, 114891
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First‐Principles Exploration of Charge Transfer and Optoelectronic Properties in Anthracene‐Based Hole Transporters for Perovskite Solar Cells: Insights Supported by Device‐Level Simulations

Sidra Manzoor, Faheem Abbas, Muhammad Ishaq, Gadah Albasher, Faiza Shafiq, Mehvish Perveen, Zainab Asif and Saima Noreen

Advcd Theory and Sims, 2026, 9
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Engineering of the Central Core on DBD-Based Materials with Improved Power-Conversion Efficiency by Using the DFT Approach

Aamna Zulfiqar, Muhammad Salim Akhter, Muhammad Waqas, Ijaz Ahmad Bhatti, Muhammad Imran, Ahmed M. Shawky, Mohamed Shaban, Hadil Faris Alotaibi, Ahmed Mahal, Adel Ashour, Meitao Duan, Ali S Alshomrany and Rasheed Ahmad Khera

ACS Omega, 2024, 9, 29205
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Para-linked acceptor engineering unlocks high-efficiency phenothiazine dioxide hole transport materials for perovskite photovoltaics

Areesha Shafique, Muhammad Hanan, Aliza Jaffar, Sana Aziz, Saddam Hussain, Kashif Kamran, Javed Iqbal and Muhammad Shabir Mahr

Opt. Express, 2026, 34, 11903
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Theoretical investigation of substituted end groups in thiophene‐phenyl‐thiophene (TPT) derivatives for high efficiency organic solar cells

Sonia Sadiq, Rasheed Ahmad Khera, Ahmed M. Tawfeek, Mahmoud A. A. Ibrahim, Faheem Abbas, Sajjad Ali, Ahmed Mahal, Duan Meitao and Muhammad Waqas

J of Physical Organic Chem, 2024, 37
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High-Efficiency and Low-Energy-Loss Organic Solar Cells Enabled by Tuning the End Group Modification of the Terthiophene-Based Acceptor Molecules to Enhance Photovoltaic Properties

Faseh Ur Rehman, Shanza Hameed, Rasheed Ahmad Khera, Mohamed Shaban, Manel Essid, Zouhaier Aloui, Sameerah I. Al-Saeedi, Mahmoud A. A. Ibrahim and Muhammad Waqas

ACS Omega, 2023, 8, 42492
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Tailoring of centric extent fullerene-free acceptors to improve photoelectric properties of organic solar cells: A computational approach

Malik Muhammad Asif Iqbal, Talha Hassan and Riaz Hussain

Computational and Theoretical Chemistry, 2024, 1235, 114542
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Synergistic modification of end groups in Quinoxaline fused core-based acceptor molecule to enhance its photovoltaic characteristics for superior organic solar cells

Sonia Sadiq, Muhammad Waqas, Amna Zahoor, Rana Farhat Mehmood, Manel Essid, Zouhaier Aloui, Rasheed Ahmad Khera and Sahar Javaid Akram

Journal of Molecular Graphics and Modelling, 2023, 123, 108518
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Structural modification of A-C-A configured X–PCIC acceptor molecule for efficient photovoltaic properties with low energy loss in organic solar cells

Mariam Ishtiaq, Mohamed Shaban, Muhammad Waqas, Sahar Javaid Akram, Ahmed Mahal, Anas Alkhouri, Ali S. Alshomrany, Naifa S. Alatawi, Hadil Faris Alotaibi, Rao Aqil Shehzad, E.E. Assem, Imen Zghab and Rasheed Ahmad Khera

Journal of Molecular Graphics and Modelling, 2024, 129, 108722
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Exploring the Impact of Structural Modifications of Phenothiazine-Based Novel Compounds for Organic Solar Cells: DFT Investigations

Walid Taouali, Amel Azazi, Rym Hassani, Entesar H. EL-Araby and Kamel Alimi

Polymers, 2025, 17, 115
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Strategies Toward End-group Engineering of Chrysene Core-based Non-fullerene Acceptors for High Performance Organic Solar Cells: A DFT Study

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 and Rasheed Ahmad Khera

J. Comput. Biophys. Chem., 2023, 22, 1041
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Designing and DFT studying of CTBDP-based derivatives for efficient perovskite and organic solar cells

Zareena Kausar, Kashif Kamran, Yasir Jamil and Javed Iqbal

Computational and Theoretical Chemistry, 2026, 1260, 115775
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The influence of metal-free thiophene spacer chain on optoelectronic analysis by TD-DFT method for efficient dye-sensitized solar cells with enhanced non-linear optical activity

Arunkumar Ammasi and Xue-Hai Ju

Journal of Physics and Chemistry of Solids, 2024, 193, 112155
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A leap forward in the optimization of organic solar cells: DFT-based insights into the design of NDI-based donor-acceptor-donor structures

Hamid Hadi and Sameer Alshehri

Materials Science in Semiconductor Processing, 2025, 185, 108994
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DFT and TD‐DFT Study of Benzodithiophene‐Based Donor Materials with Enhanced Optoelectronic Attributes for Organic Solar Cells

Adeel Mubarik, Faiza Shafiq and Xue‐Hai Ju

ChemistrySelect, 2025, 10
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An end-capped acceptor modification of anthracene-based hole transport materials to study optoelectronic properties for high-performance perovskite solar cells

Sidra Manzoor, Saima Noreen, Muhammad Zahid and Muhammad Yaseen

Journal of Molecular Structure, 2024, 1312, 138574
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End-group modification of small-molecule donors for vacuum-deposited SM-OSC under intense illumination: A theoretical study for improved PCE

Muhammad Durair Sajjad Haider, Riaz Hussain, Nida Noor, Noureen Kanwal, Javeria Saeed, Ajaz Hussain, Khurshid Ayub and Khaled Fahmi Fawy

Surfaces and Interfaces, 2026, 80, 108303
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Computational insights into π-spacer integration for reduced energy loss in symmetric A-π-D-π-A NF-OSCs

Muneeba Liaquat, Riaz Hussain, Muhammad Durair Sajjad Haider, Javeria Saeed, Ajaz Hussain, Khurshid Ayub and Saleh S. Alarfaji

Struct Chem, 2025
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Designing of bithiophene based compatible non-fullerene acceptors with enhanced photovoltaic properties

Fatiqa Zafar, Asifa Rani, Rimsha Irshad, Fareeha Bashir, Waseeq-ul-Islam Zafar, Riaz Hussain, Javed Iqbal and Muhammad Adnan

Materials Science in Semiconductor Processing, 2025, 195, 109604
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SFX-based hole transport materials for advancement in perovskite and organic solar cells: DFT computational insights and photovoltaic improvements

Waqas Latif, Muhammad Hanan, Aliza Jaffar, Areesha Shafique, Sana Aziz, Ateeq-Ur-Rehman, Kashif Kamran, Javed Iqbal, Maryam Hina and Muhammad Shabir Mahr

Materials Science and Engineering: B, 2025, 313, 117974
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Theoretical designing of symmetrical non-fullerene acceptor molecules by end-capped modification for promising photovoltaic properties of organic solar cells

Mariam Ishtiaq, Muhammad Waqas, Hira Zubair, Rana Farhat Mehmood, Nabil Al-Zaqri, Rasheed Ahmad Khera, Mahmoud A.A. Ibrahim and Javed Iqbal

Journal of Molecular Liquids, 2023, 386, 122473
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Pyrazolone-based charge transport materials: Design, synthesis, DFT predictions, and application in organic solar cell

Serpil Eryilmaz, Melek Gul and Betul Canimkurbey

Materials Today Communications, 2025, 44, 111828
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A DFT study for improving the photovoltaic performance of organic solar cells by designing symmetric non-fullerene acceptors by quantum chemical modification on pre-existed LC81 molecule

Amna Zahoor, Sonia Sadiq, Rasheed Ahmad Khera, Manel Essid, Zouhaier Aloui, Naifa S. Alatawi, Mahmoud A.A. Ibrahim, Tamer H.A. Hasanin and Muhammad Waqas

Journal of Molecular Graphics and Modelling, 2023, 125, 108613
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Unveiling the potential of π-conjugated 2TT-R non-fullerene alternatives for multifunctional optoelectronic applications: A first-principles study

Sidra Manzoor, Nadeem Raza and Faheem Abbas

Journal of Molecular Graphics and Modelling, 2026, 144, 109285
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Engineering of asymmetric A1-D1-A2-D2-A1 type non-fullerene acceptors of 4T2CSi–4F derivatives to enhance photovoltaic properties: A DFT study

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

Journal of Physics and Chemistry of Solids, 2024, 192, 112094
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Amplifying the photovoltaic properties of phenylene dithiophene core based non-fused ring by engineering the terminal acceptors modification to enhance the efficiency of organic solar cells

Ahmad Raza, Rana Farhat Mehmood, Ehsan Ullah Rashid, Samia nasr, I.S. Yahia, Javed Iqbal, Naifa S. Alatawi and Rasheed Ahmad Khera

Journal of Molecular Graphics and Modelling, 2023, 124, 108563
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End-cap modeling on the thienyl-substituted benzodithiophene trimer-based donor molecule for achieving higher photovoltaic performance

Muhammad Hamza Maqsood, Rasheed Ahmad Khera, Rana Farhat Mehmood, Sahar Javaid Akram, Nabil Al-Zaqri, Mahmoud A.A. Ibrahim, Sadia Noor and Muhammad Waqas

Journal of Molecular Graphics and Modelling, 2023, 124, 108550
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Impact of core modification with quinacridone derivative on the photovoltaic properties of triphenylamine-based materials: A theoretical study

Yaqoob Shah, Muhammad Tahir Hussain, Asim Mansha and Muhammad Ramzan Saeed Ashraf Janjua

Journal of Photochemistry and Photobiology A: Chemistry, 2025, 458, 115943
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Rational designing of phenothiazine dioxide based hole transporting materials for efficient perovskite solar cells

Muhammad Hanan, Umair, Ahmed Mahal, Javed Iqbal, Rasheed Ahmad Khera, Waqas Akram, Irsa Anjum, Muhammad Arslan, Muhammad Adnan, Kashif Kamran, Hadil Faris Alotaibi, Maysoon Al-Haideri, Zahid Farooq and Muhammad Shabir Mahr

Solar Energy, 2024, 272, 112484
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Optimizing non-fullerene acceptor molecules constituting fluorene core for enhanced performance in organic solar cells: a theoretical methodology

Walid Taouali and Kamel Alimi

J Mol Model, 2024, 30
DOI: 10.1007/s00894-024-06120-x

Exploration of charge transfer analysis and photovoltaics properties of A-D-A type non-fullerene phenazine based molecules to enhance the organic solar cell properties

Sabiha Khanam, Sahar Javaid Akram, Rasheed Ahmad Khera, Sadia Tul Zohra, Ahmed M. Shawky, Naifa S. Alatawi, Mahmoud A.A. Ibrahim and Ehsan Ullah Rashid

Journal of Molecular Graphics and Modelling, 2023, 125, 108580
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Tuning optoelectronic properties of indandione-based D-A materials by malononitrile group acceptors: A DFT and TD-DFT approach

Pankaj Kumar Kushwaha and Sunil Kumar Srivastava

J Mol Model, 2024, 30
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Phosphole Substitution for Enhanced Power Conversion Efficiencies in Organic Solar Cells

Khushboo Bhardwaj, Pramod K. Verma and Sharma S. R. K. C. Yamijala

Advcd Theory and Sims, 2025, 8
DOI: 10.1002/adts.202500421

Exploring the Electronic, Optical, and Charge Transfer Properties of A-D-A-Type IDTV-ThIC-Based Molecules To Enhance Photovoltaic Performance of Organic Solar Cells

Maham Majeed, Muhammad Waqas, Zouhaier Aloui, Manel Essid, Mahmoud A. A. Ibrahim, Rasheed Ahmad Khera, Mohamed Shaban and Muhammad Ans

ACS Omega, 2023, 8, 45384
DOI: 10.1021/acsomega.3c04437

A DFT approach toward designing selenophene‐based unfused small molecule acceptors by end‐capped modification for improving the photovoltaic performance of organic solar cells

Jaweria Rukhsar, Muhammad Waqas, Muhamed Salim Akhter, Mohamed Shaban, Sameerah I. Al‐Saeedi, Muhammad Shabir Mahr, Tamer H. A. Hasanin, Mahmoud A. A. Ibrahim, Naifa S. Alatawi and Rasheed Ahmad Khera

J of Physical Organic Chem, 2024, 37
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Exploring the impact of cyano substitutions in non-fullerene acceptors for enhanced organic solar cell performance: A DFT and TD-DFT investigation

Walid Taouali, Amel Azazi, Rym Hassani, Entesar H. EL-Araby and Kamel Alimi

Computational and Theoretical Chemistry, 2025, 1246, 115102
DOI: 10.1016/j.comptc.2025.115102

Enhancing PCE above 16.03% via linker engineering of donor layer: A DFT study of binary all-small-molecule organic solar cells

Muhammad Durair Sajjad Haider, Riaz Hussain, Noureen Kanwal, Ajaz Hussain, Affiefa Yawer, Muhammad Irtaza Sajjad Haider, Riaz Hussain, Khurshid Ayub and Khaled F Fawy

Surfaces and Interfaces, 2024, 55, 105434
DOI: 10.1016/j.surfin.2024.105434

Modulating the Charge Transfer and Optoelectronic Properties of Quinacridone‐Based A–D–A Solar Cell Materials by Benzothiadiazole Derivative Group Acceptors: A DFT Study

Pankaj Kumar Kushwaha and Sunil Kumar Srivastava

Int J of Quantum Chemistry, 2026, 126
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Investigating ionization-induced stability shifts in Watson–Crick AT and AU base pairs: an electron density approach using DFT

Md Ashraf Ayub, Sunil Kumar Srivastava and Pranveer Singh

Struct Chem, 2025
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Approach toward Low Energy Loss in Symmetrical Nonfullerene Acceptor Molecules Inspired by Insertion of Different π-Spacers for Developing Efficient Organic Solar Cells

Faseh ur Rehman, Muhammad Waqas, Muhammad Imran, Mahmoud A. A. Ibrahim, Javed Iqbal, Rasheed Ahmad Khera, N. M. A. Hadia, Sameerah I. Al-Saeedi and Mohamed Shaban

ACS Omega, 2023, 8, 43792
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Computational investigation of functionalized BTBT-based molecules for organic solar energy harvesting: DFT and TD-DFT study

Walid Taouali and Kamel Alimi

Scientific African, 2025, 29, e02899
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Exploring the Impact of Heavy Atom Substitutions (Se, Te) on the CB16-Based Non- Fullerene Acceptor for High-Performance Organic Solar Cells: DFT and TD-DFT Study

Walid Taouali and Kamel Alimi

J Fluoresc, 2025, 35, 9677
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The novel non-fully-fused ring small molecule acceptors: End-capped modification investigation

Minmin Chen, Jinglin Liu, Yajie Cao and Qian Liu

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2024, 312, 124034
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Molecular engineering strategy and optoelectronic properties of diaminobenzene-thiazole π-conjugated small donor molecules for high-performance organic solar cells

René Sawadogo, Simplice Koudjina, Vipin Kumar, Bougouma Moussa, Jean-Marc Sotiropoulos, Guy Y. S. Atohoun, Joachim D. Gbenou and Prabhakar Chetti

Computational and Theoretical Chemistry, 2024, 1238, 114729
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Design and evaluation of hole transporting molecules for flexible perovskite solar cells: Enhancing efficiency and optoelectronic properties

Shanza Hameed, Shaukat Ali, Ijaz Ahmad Bhatti and Muhammad Yasin Naz

Journal of Molecular Graphics and Modelling, 2026, 142, 109205
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Acceptor engineering of BTBT derived donor materials for high performance organic solar cells via density functional and time dependent density functional theory

Walid Taouali and Kamel Alimi

Discov Appl Sci, 2026, 8
DOI: 10.1007/s42452-026-08538-9