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
DOI: 10.1039/D3RA03317A

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
DOI: 10.1016/j.jmgm.2023.108664

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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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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Development of Two Novel Dibenzosilole-Based Conjugated Polymers with Thieno[3,4-c]pyrrole-4,6-dione for Use in Polymer Solar Cells

Bakhet A. Alqurashy, Ary R. Murad, Bader M. Altayeb, Ahmed Iraqi and Shujahadeen B. Aziz

Journal of Macromolecular Science, Part B, 2026, 65, 115
DOI: 10.1080/00222348.2024.2409577

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
DOI: 10.1021/acsomega.3c05176

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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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
DOI: 10.1021/acsomega.3c04970

Enantioselective Synthesis of 6/5-Spirosilafluorenes by Asymmetric Ring Expansion of 4/5-Spirosilafluorenes with Alkynes

Hua Chen, Haixia Zhang, Huimin Du, Yuzhong Kuang, Qinjiao Pang, Lu Gao, Wanshu Wang, Cheng Yang and Zhenlei Song

Org. Lett., 2023, 25, 1558
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Designing small organic compounds with ultrastrong dipole moments

Ricardo Pino-Rios

Chemical Physics Letters, 2025, 881, 142435
DOI: 10.1016/j.cplett.2025.142435

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
DOI: 10.1002/slct.202401831

Effect of 3,5‐Substitutions in Benzannulated Boron‐Dipyrromethene‐Based Organic Dyes on the Photovoltaic Performance of Solar Cells through Quantum Chemical Analysis

Lamia Kara Zaitri

Energy Tech, 2025, 13
DOI: 10.1002/ente.202500659

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
DOI: 10.1016/j.mssp.2025.109604

End-capped engineering of carbazole based dopant free hole transporting material with improved power conversion efficiency

Raheela Sharafat, Rao Aqil Shehzad, Muneerah Alomar, Rabia Shakeel, Tayyba Khalid, Javed Iqbal and Rasheed Ahmad Khera

Optik, 2023, 295, 171537
DOI: 10.1016/j.ijleo.2023.171537

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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Quantum Chemical Approach of Hexaammine (NH3)6 complexant with alkali and alkaline earth metals for their potential use as NLO materials

Shanza Hameed, Muhammad Waqas, Saba Zahid, Shehla Gul, Ahmed M. Shawky, Naifa S. Alatawi, Rao Aqil Shehzad, Ijaz Ahmed Bhatti, Khurshid Ayub, Javed Iqbal and Rasheed Ahmad Khera

Journal of Molecular Graphics and Modelling, 2023, 123, 108505
DOI: 10.1016/j.jmgm.2023.108505

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
DOI: 10.1021/acsomega.3c05665

Efficient side-chain engineering of thieno-imidazole salt-based molecule to boost the optoelectronic attributes of organic solar cells: A DFT approach

Areeba Asif, Nimra Maqsood, Sahar Javaid Akram, Muhammad Nouman, Abraham Elmushyakhi, Ahmed M. Shawky and Javed Iqbal

Journal of Molecular Graphics and Modelling, 2023, 121, 108428
DOI: 10.1016/j.jmgm.2023.108428

Effect of Benzothiadiazole-Based π-Spacers on Fine-Tuning of Optoelectronic Properties of Oligothiophene-Core Donor Materials for Efficient Organic Solar Cells: A DFT Study

Rania Zaier, Arnaud Martel and Tomasz J. Antosiewicz

J. Phys. Chem. A, 2023, 127, 10555
DOI: 10.1021/acs.jpca.3c04866

Computational modeling of oligothiophenes‐based donor molecules to boost optoelectronic attributes of organic solar cells

Adeel Mubarik, Faiza Shafiq, Ammasi Arunkumar and Xue‐Hai Ju

J Chinese Chemical Soc, 2024, 71, 438
DOI: 10.1002/jccs.202400033

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
DOI: 10.1016/j.jpcs.2024.112094