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

Iqra Shafiq, Muhammad Khalid, Gul Maria, Nadeem Raza, Ataualpa A. C. Braga, Saifullah Bullo and Mohamed Khairy

RSC Adv., 2024, 14, 12841
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First principles study of electronic and nonlinear optical properties of A–D–π–A and D–A–D–π–A configured compounds containing novel quinoline–carbazole derivatives

Muhammad Khalid, Akbar Ali, Rifat Jawaria, Muhammad Adnan Asghar, Sumreen Asim, Muhammad Usman Khan, Riaz Hussain, Muhammad Fayyaz ur Rehman, Christopher J. Ennis and Muhammad Safwan Akram

RSC Adv., 2020, 10, 22273
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Non-linear optical properties of 2,7-naphthyridine derivatives for optical switching applications: a DFT study

Dhanya P. K., Prakash Chandran R., Sobha Vijayan Nair and Renjith Raveendran Pillai

New J. Chem., 2024, 48, 2689
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Synthesis, characterization and exploration of photovoltaic behavior of hydrazide based scaffolds: a concise experimental and DFT study

Muhammad Haroon, Tashfeen Akhtar, Muhammad Khalid, Hasnain Mehmood, Muhammad Adnan Asghar, Rabia Baby, Raha Orfali and Shagufta Perveen

RSC Adv., 2023, 13, 7237
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Exploration of the interesting photovoltaic behavior of the fused benzothiophene dioxide moiety as a core donor with modification in acceptors for high-efficacy organic solar cells

Muhammad Khalid, Wajeeha Anwer, Muhammad Adeel, Zahid Shafiq, Ataualpa A. C. Braga, Mohammed A. Assiri, Muhammad Imran and Aman Ullah

RSC Adv., 2022, 12, 29010
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Effect of different imidazole derived moieties on the photo- and electro-luminescence properties of 2,7,12-trisubstituted triazatruxene derivatives

Shiqiang Liu, Yang Zhou, Shaoguang Wu, Hailin Ma, Long Qian, Yuling Zhao, Ruige Su, Wenming Su and Tianzhi Yu

New J. Chem., 2021, 45, 21395
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Novel quinoline-derived chemosensors: synthesis, anion recognition, spectroscopic, and computational study

Tahira Saleem, Samra Khan, Muhammad Yaqub, Muhammad Khalid, Muhammad Islam, Muhammad Yousaf ur Rehman, Muhammad Rashid, Iqra Shafiq, Ataualpa A. C. Braga, Asad Syed, Ali H. Bahkali, John F. Trant and Zahid Shafiq

New J. Chem., 2022, 46, 18233
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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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Molecular engineering of A–D–C–D–A configured small molecular acceptors (SMAs) with promising photovoltaic properties for high-efficiency fullerene-free organic solar cells

Riaz Hussain, Faiza Hassan, Muhammad Usman Khan, Muhammad Yasir Mehboob, Rafia Fatima, Muhammad Khalid, Khalid Mahmood, Chaudhary Jahrukh Tariq and Muhammad Nadeem Akhtar

Opt Quant Electron, 2020, 52
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Theoretical investigation of intermolecular interactions between CNT, SiCNT and SiCGeNT nanomaterials with vinyl chloride molecule: A DFT, NBO, NCI, and QTAIM study

Mohsen Doust Mohammadi, Hewa Y. Abdullah, Karwan W. Qadir and A. Suvitha

Diamond and Related Materials, 2023, 131, 109602
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Exploring promising photovoltaic properties of dithiophene-based non-fullerene chromophores for efficient organic solar cells: A DFT approach

Iqra Shafiq, Muhammad Khalid, Nadeem Raza, Ataualpa A.C. Braga, Mohamed Khairy and Muhammad Adnan Asghar

Synthetic Metals, 2023, 299, 117455
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Enhancement in Photovoltaic Properties of N,N‐diethylaniline based Donor Materials by Bridging Core Modifications for Efficient Solar Cells

Riaz Hussain, Muhammad Usman Khan, Muhammad Yasir Mehboob, Muhammad Khalid, Javed Iqbal, Khurshid Ayub, Muhammad Adnan, Mahmood Ahmed, Kainat Atiq and Khalid Mahmood

ChemistrySelect, 2020, 5, 5022
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Influence of benzothiophene based acceptors modulation on photovoltaic properties of Trimethyl-2-selena-5-aza-pentalene-4,6-dione based chromophores through quantum chemical investigations

Iqra Shafiq, Gang Wu, Sadia Jamal, Saifullah Bullo, Muhammad Nadeem Akhtar, Norah Alhokbany and Ke Chen

Journal of Industrial and Engineering Chemistry, 2025, 149, 875
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First theoretical framework for highly efficient photovoltaic parameters by structural modification with benzothiophene-incorporated acceptors in dithiophene based chromophores

Muhammad Khalid, Rameez Ahmed, Iqra shafiq, Muhammad Arshad, Muhammad Adnan Asghar, Khurram Shahzad Munawar, Muhammad Imran and Ataualpa A. C. Braga

Sci Rep, 2022, 12
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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
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The impact of structural modifications into benzodithiophene compounds on electronic and optical properties for organic solar cells

Iqra Shafiq, Muhammad Khalid, Malaika Muneer, Muhammad Adnan Asghar, Rabia Baby, Sarfraz Ahmed, Tansir Ahamad, Sara Figueirêdo de Alcântara Morais and Ataualpa A.C. Braga

Materials Chemistry and Physics, 2023, 308, 128154
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Exploration of photovoltaic properties towards efficient organic solar cells for Thieno[3,2-b]thiophene fused naphthalene core based acceptor derivatives

Muhammad Khalid, Ayesha Mustafa, Ataualpa A.C. Braga, Muhammad Adnan Asghar, Nadeem Raza and Mohamed khairy

Journal of Photochemistry and Photobiology A: Chemistry, 2024, 447, 115279
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Influence of acceptor tethering on the performance of nonlinear optical properties for pyrene-based materials with A-π-D-π-D architecture

Muhammad Usman Khan, Muhammad Khalid, Rasheed Ahmad Khera, Muhammad Nadeem Akhtar, Amna Abbas, Muhammad Fayyaz ur Rehman, Ataualpa Albert Carmo Braga, Mohammed Mujahid Alam, Muhammad Imran, Yao Wang and Changrui Lu

Arabian Journal of Chemistry, 2022, 15, 103673
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Synthesis, spectral analysis, and DFT studies of the novel pyrano[3,2-c] quinoline-based 1,3,4-thiadiazole for enhanced solar cell performance

Ibtisam Alali, Magdy A. Ibrahim, N. Roushdy, Al-Shimaa Badran, Alaa Muqbil Alsirhani and A.A.M. Farag

Heliyon, 2024, 10, e39468
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A facile microwave assisted synthesis and structure elucidation of (3R)-3-alkyl-4,1-benzoxazepine-2,5-diones by crystallographic, spectroscopic and DFT studies

Abdul Rauf Raza, Bushra Nisar, Muhammad Khalid, Humaira Yasmeen Gondal, Muhammad Usman Khan, Sara Figueirêdo de Alcântara Morais, Muhammad Nawaz Tahir and Ataualpa Albert Carmo Braga

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2020, 230, 117995
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DFT and single-crystal investigation of the pyrimethamine-based novel co-crystal salt: 2,4-diamino-5-(4-chlorophenyl)-6-ethylpyrimidin-1-ium-4-methylbenzoate hydrate (1:1:1) (DEMH)

Muhammad Ashfaq, Akbar Ali, Aleksey Kuznetsov, Muhammad Nawaz Tahir and Muhammad Khalid

Journal of Molecular Structure, 2021, 1228, 129445
DOI: 10.1016/j.molstruc.2020.129445

Synthesis, Structural Characterization, DFT Calculations, and Molecular Docking of a Novel Quinoline Derivative

Asif Jamal, Md. Serajul Haque Faizi and Necmi DEGE

Journal of Molecular Structure, 2024, 1300, 137251
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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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Novel W-Shaped Oxygen Heterocycle-Fused Fluorene-Based Non-Fullerene Acceptors: First Theoretical Framework for Designing Environment-Friendly Organic Solar Cells

Muhammad Usman Khan, Muhammad Khalid, Riaz Hussain, Ali Umar, Muhammad Yasir Mehboob, Zahid Shafiq, Muhammad Imran and Ahmad Irfan

Energy Fuels, 2021, 35, 12436
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Molecular designing of high‐performance 3D star‐shaped electron acceptors containing a truxene core for nonfullerene organic solar cells

Muhammad Usman Khan, Muhammad Yasir Mehboob, Riaz Hussain, Rafia Fatima, Muhammad Suleman Tahir, Muhammad Khalid and Ataualpa Albert Carmo Braga

J of Physical Organic Chem, 2021, 34
DOI: 10.1002/poc.4119

Synthesis, antioxidant, antimicrobial and antiviral docking studies of ethyl 2-(2-(arylidene)hydrazinyl)thiazole-4-carboxylates

Muhammad Haroon, Tashfeen Akhtar, Muhammad Khalid, Shehbaz Ali, Saniya Zahra, Ihsan ul haq, Muhanad Alhujaily, Mabilly C. H. de B. Dias, Ana Cristina Lima Leite and Shabbir Muhammad

Zeitschrift für Naturforschung C, 2021, 76, 467
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Engineering of A-π-D-π-A system based non-fullerene acceptors to enhance the photovoltaic properties of organic solar cells; A DFT approach

Mafia Rani, Javed Iqbal, Rana Farhat Mehmood, Sahar Javaid Akram, Kalsoom Ghaffar, Zeinhom M. El-Bahy and Rasheed Ahmad Khera

Chemical Physics Letters, 2022, 801, 139750
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A theoretical approach for investigating the end-capped engineering effect on indophenine-based core for efficient organic solar cells

Ume Salma, Raheela Sharafat, Zunaira Zafar, Faisal Nawaz, Gul Shahzada Khan, Sarah A. Alsalhi, Shaimaa A. M. Abdelmohsen and Javed Iqbal

Chem. Pap., 2024, 78, 8979
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Spectroscopic and DFT/TDDFT insights of the novel phosphonate imine compounds

Akbar Ali, Muhammad Khalid, Kelly P. Marrugo, Ghulam Mustafa Kamal, Muhammad Saleem, Muhammad Usman Khan, Odette Concepción and Alexander F. de la Torre

Journal of Molecular Structure, 2020, 1207, 127838
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2-Amino-6-methylpyridine based co-crystal salt formation using succinic acid: Single-crystal analysis and computational exploration

Akbar Ali, Aleksey Kuznetsov, Muhammad Usman Khan, Muhammad Nawaz Tahir, Muhammad Ashfaq, Abdul Rauf Raza and Shabbir Muhammad

Journal of Molecular Structure, 2021, 1230, 129893
DOI: 10.1016/j.molstruc.2021.129893

Exploring Probenecid Derived 1,3,4-Oxadiazole-Phthalimide Hybrid as α-Amylase Inhibitor: Synthesis, Structural Investigation, and Molecular Modeling

Bilal Ahmad Khan, Syeda Shamila Hamdani, Muhammad Khalid, Muhammad Ashfaq, Khurram Shahzad Munawar, Muhammad Nawaz Tahir, Ataualpa A. C. Braga, Ahmed M. Shawky, Alaa M. Alqahtani, Mohammed A. S. Abourehab, Gamal A. Gabr, Mahmoud A. A. Ibrahim and Peter A. Sidhom

Pharmaceuticals, 2023, 16, 424
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D–A–D- and A–A–D-Type Cyanopyridone Derivatives as a New Class of Hole-Transporting Materials for Perovskite Solar Cells

Rachel Chetri, Deepak Devadiga, Kasparas Rakstys, Vygintas Jankauskas, Vytautas Getautis, Rahim Ghadari, Mohammad Khaja Nazeeruddin and Ahipa Tantri Nagaraja

Energy Fuels, 2025, 39, 852
DOI: 10.1021/acs.energyfuels.4c05816

Designing easily synthesizable non-fused small acceptors for organic solar cells

Saba Zahid, Alvina Rasool, Sabeeha Zahid, Muhammad Ans, Javed Iqbal, Islam H. El Azab, Gaber A.M. Mersal and Mohamed M. Ibrahim

Solar Energy, 2022, 246, 23
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Highly efficient donor-acceptor configurated Nicotinaldehyde-based small molecules for NLO materials: Base-free deformylation and DFT study

Ume Aiman, Muhammad Adeel, Muhammad Haroon, Adnan Ahmed, Amjad Hussain, Muhammad Atta Ur Rehman, Saifullah Bullo and Norah Alhokbany

Journal of Molecular Structure, 2024, 1310, 138195
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Exploration of Chromone-Based Thiosemicarbazone Derivatives: SC-XRD/DFT, Spectral (IR, UV–Vis) Characterization, and Quantum Chemical Analysis

Rabia Basri, Muhammad Khalid, Zahid Shafiq, Muhammad Suleman Tahir, Muhammad Usman Khan, Muhammad Nawaz Tahir, Muhammad Moazzam Naseer and Ataualpa Albert Carmo Braga

ACS Omega, 2020, 5, 30176
DOI: 10.1021/acsomega.0c04653

Experimental and Quantum Chemical Studies of Hydrazone‐based Organic Chromophores: Synthesis, Spectroscopic and Nonlinear Optical Properties

Muhammad Haroon, Tashfeen Akhtar, Muhammad Khalid, Hasnain Mehmood, Ataualpa A. C. Braga, Norah Alhokbany and Sarfraz Ahmed

ChemistrySelect, 2023, 8
DOI: 10.1002/slct.202301209

Efficient designing of triphenylamine-based hole transport materials with outstanding photovoltaic characteristics for organic solar cells

Riaz Hussain, Muhammad Yasir Mehboob, Muhammad Usman Khan, Muhammad Khalid, Zobia Irshad, Rafia Fatima, Abida Anwar, Saba Nawab and Muhammad Adnan

J Mater Sci, 2021, 56, 5113
DOI: 10.1007/s10853-020-05567-6

Theoretical investigation of nonlinear optical behavior for rod and T-Shaped phenothiazine based D-π-A organic compounds and their derivatives

Muhammad Usman Khan, Muhammad Khalid, Iqra Shafiq, Rasheed Ahmad Khera, Zahid Shafiq, Rifat Jawaria, Muhammad Shafiq, Mohammed Mujahid Alam, Ataualpa Albert Carmo Braga, Muhammad Imran, Fariha Kanwal, Zhengjie Xu and Changrui Lu

Journal of Saudi Chemical Society, 2021, 25, 101339
DOI: 10.1016/j.jscs.2021.101339

Theoretical enhancement of the electronic and optical properties of a new D-π-A-π-D synthesized donor molecule for a new generation of fullerene-based bulk heterojunction (BHJ) for new organic solar cells devices

Samaher Chebil, Mourad chemek, Tarek Mestiri and Kamel Alimi

Journal of Molecular Graphics and Modelling, 2022, 115, 108226
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Designing Star-Shaped Subphthalocyanine-Based Acceptor Materials with Promising Photovoltaic Parameters for Non-fullerene Solar Cells

Muhammad Usman Khan, Muhammad Khalid, Muhammad Nadeem Arshad, Muhammad Naeem Khan, Muhammad Usman, Akbar Ali and Bullo Saifullah

ACS Omega, 2020, 5, 23039
DOI: 10.1021/acsomega.0c02766

Synthesis, single-crystal exploration, and theoretical insights of arylsulfonylated 2-amino-6-methylpyrimidin derivatives

Akbar Ali, Aleksey Kuznetsov, Muhammad Ashfaq, Muhammad Nawaz Tahir, Muhammad Khalid, Muhammad Imran and Ahmad Irfan

Journal of Molecular Structure, 2021, 1243, 130789
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Tuning the optoelectronic properties of indacenodithiophene based derivatives for efficient photovoltaic applications: A DFT approach

Iqra Zubair, Rasheed Ahmad Kher, Sahar Javaid Akram, Yaser A. El-Badry, Muhammad Umar Saeed and Javed Iqbal

Chemical Physics Letters, 2022, 793, 139459
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Exploration the effect of selenophene moiety and benzothiophene based acceptors on optical nonlinearity of D–π–A based heterocyclic organic compounds in chloroform solvent: A DFT approach

Iqra Shafiq, Muhammad Khalid, Ataualpa A.C. Braga, Zara Tariq, Norah Alhokbany and Ke Chen

Journal of Molecular Liquids, 2024, 393, 123569
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Chemical structure modification of Brazilin-based natural dye with TiO2 nanostructure improves photovoltaic properties for maximum simulated PCE for DSSCs application

Nyanda Madili Malashi, Yusufu Abeid Chande Jande, Nuha Wazzan, Zaki Safi, Ohoud S. Al-Qurashi and Rene Costa

Materials Today Communications, 2024, 40, 109756
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How Does Bridging Core Modification Alter the Photovoltaic Characteristics of Triphenylamine‐Based Hole Transport Materials? Theoretical Understanding and Prediction

Muhammad Ramzan Saeed Ashraf Janjua

Chemistry A European J, 2021, 27, 4197
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Synthesis of oxazole based chromophores via Pd (0) catalyzed reactions: experimental and computational studies

Muhammad Atta Ur Rehman, Muhammad Adeel, Ume Aiman, Maria Zafar, Khurram Shahzad Munawar, Muhammad Haroon and Rajeh Alotaibi

Struct Chem, 2025, 36, 285
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Effect of different imidazole moieties on luminescence properties of 3,8,13-trisubstituted triazatruxene derivatives

Weibo La, Tianzhi Yu, Yuling Zhao, Di Zhang, Qingyuan Tian, Bosheng Yang and Wenming Su

Journal of Molecular Structure, 2025, 1329, 141455
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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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Theoretical designing of 9,9'-dicarbazole-based dye via end-group modification for indoor DSSC applications

Shahid Abbas, Riaz Hussain, Muhammad Durair Sajjad Haider, Komal Jawad, Noureen Kanwal, Ajaz Hussain, Riaz Hussain, Khurshid Ayub and Mohammed A Assiri

Phys. Scr., 2024, 99, 075949
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Designing of benzodithiophene core-based small molecular acceptors for efficient non-fullerene organic solar cells

Muhammad Yasir Mehboob, Muhammad Usman Khan, Riaz Hussain, Riaz Hussain, Khurshid Ayub, Abdul Sattar, Muhammad Kaleem Ahmad, Zobia Irshad, Saira and Muhammad Adnan

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2021, 244, 118873
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Theoretical and Conceptual Framework to Design Efficient Dye-Sensitized Solar Cells (DSSCs): Molecular Engineering by DFT Method

Muhammad Ramzan Saeed Ashraf Janjua, Muhammad Usman Khan, Muhammad Khalid, Nisar Ullah, Rajendra Kalgaonkar, Khalid Alnoaimi, Nour Baqader and Saba Jamil

J Clust Sci, 2021, 32, 243
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Impact of π-linker modifications on the photovoltaic performance of organic solar cells: A theoratical perspective

Asifa Rani, Fatiqa Zafar, Riaz Hussain, Muhammad Adnan, Javed Iqbal, Waseeq-Ul-Islam Zafar, Mahrzadi Noureen Shahi and Samreen Kousar

Computational and Theoretical Chemistry, 2023, 1225, 114137
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Exploration of Photophysical and Nonlinear Properties of Salicylaldehyde-Based Functionalized Materials: A Facile Synthetic and DFT Approach

Muhammad Imran, Muhammad Khalid, Rifat Jawaria, Asif Ali, Muhammad Adnan Asghar, Zahid Shafiq, Mohammed A. Assiri, Hafiza Munazza Lodhi and Ataualpa Albert Carmo Braga

ACS Omega, 2021, 6, 33914
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First example of N-shaped dipyrrolo[2,3-b:2′,3′-e]pyrazine-2,6(1H,5H)-dione based small acceptor materials: Role of cyano (−C≡N) free guest acceptors for developing environmental friendly organic solar cells

Arooj Ishaq, Muhammad Usman Alvi, Yusra Alvi, Muhammad Usman Khan, Junaid Yaqoob, Riaz Hussain, Mohammed Mujahid Alam and Muhammad Imran

Eur. Phys. J. Plus, 2022, 137
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Photovoltaic response promoted via intramolecular charge transfer in triphenylpyridine core with small acceptors: A DFT/TD-DFT study

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

Materials Science in Semiconductor Processing, 2025, 186, 109086
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Exploration of nonlinear optical properties of 4-methyl-4H-1,2,4-triazol-3-yl)thio)-N-phenylpropanamide based derivatives: experimental and DFT approach

Muhammad Irfan, Hammad Ali Khan, Shamsa Bibi, Gang Wu, Akbar Ali, Samreen Gul Khan, Norah Alhokbany, Faiz Rasool and Ke Chen

Sci Rep, 2024, 14
DOI: 10.1038/s41598-024-51788-z

Promising impact of push–pull configuration into designed octacyclic naphthalene-based organic scaffolds for nonlinear optical amplitudes: a quantum chemical approach

Muhammad Khalid, Iqra Shafiq, Muhammad Adnan Asghar, Ataualpa Albert Carmo Braga, Saad M. Alshehri, Muhammad Haroon and Muhammed Lamin Sanyang

Sci Rep, 2023, 13
DOI: 10.1038/s41598-023-44327-9

Quantum chemical framework for designing high-performance ladder-shape NLO molecules and study of implicit vs explicit solvent effects on their NLO properties

Shamsa Bibi, Iqra Kaifi, Shabbir Muhammad, Shafiq urRehman, Abdullah G. Al-Sehemi, Saleh S. Alarfaji and Aijaz Rasool Chaudhry

Journal of Molecular Liquids, 2024, 408, 125298
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Photovoltaic properties of hole transport materials for organic solar cell (OSC) applications: physiochemical insight and in silico designing

Muhammad Haroon, Saba Jamil, Muhammad Bilal Zeshan, Nargis Sultana, Muhammad Ilyas Tariq, Muhammad Ramzan Saeed Ashraf Janjua and Amir Karton

Aust. J. Chem., 2022, 75, 399
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Electronic structure, global reactivity descriptors and nonlinear optical properties of glycine interacted with ZnO, MgO and CaO for bacterial detection

Noha M. Sabry, Rania Badry, Fagr Kh. Abdel-Gawad, Hanan Elhaes and Medhat A. Ibrahim

Sci Rep, 2024, 14
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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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Predicting high performance optoelectronic attributes containing iso-indacenodithiophene-based photovoltaic materials for future solar cell technology

Afsa Farooq, Muhammad Usman Khan, Abida Anwar, Basharat Ali, Abrar Ul Hassan and Norah Alhokbany

Computational and Theoretical Chemistry, 2024, 1234, 114549
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Structural Elucidation, Growth and Characterization of (E)-2-(4-dimethylamino) benzylidine-3, 4-dihyronapthalen-1(2H) -one Single Crystal for Nonlinear Optical Applications

T. Hannah Clara, Johanan Christian Prasana, D. Reuben Jonathan and V. Vishwanathan

Journal of Molecular Structure, 2022, 1261, 132942
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Designing of silolothiophene-linked triphenylamine-based hole transporting materials for perovskites and donors for organic solar cells-A DFT study

Riaz Hussain, Muhammad Adnan, Kainat Atiq, Muhammad Usman Khan, Zahoor H. Farooqi, Javed Iqbal and Robina Begum

Solar Energy, 2023, 253, 187
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In silico end‐capped engineering of 4,4′‐dimethyl‐[2, 2′‐bithiazole] core‐based acceptor materials for high‐performance organic solar cells

Samreen Kousar, Fatiqa Zafar, Asifa Rani, Riaz Hussain, Javed Iqbal, Muhammad Amin Abid, Waseeq‐Ul‐Islam Zafar, Muhammad Adnan and Mahrzadi Noreen Shahi

J of Physical Organic Chem, 2023, 36
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Influence of terminal moiety on PCE of DSSCs: An In Silico study based on triazatruxene-benzothiadiazole dye

Muhammad Zeeshan Mustafa, Riaz Hussain, Muhammad Durair Sajjad Haider, Ammara Fatima, Noureen Kanwal, Ajaz Hussain, Affiefa Yawer, Mirza Arfan Yawer and Khurshid Ayub

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2025, 327, 125329
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Theoretical Expedition for Enhancing Photovoltaic Performance: DFT Investigation of Benzo[c][1,2,5] thiadiazole-Based Scaffolds for Organic Solar Cells

Muhammad Khalid, Muhammad Sagir, Muhammad Zahid, Sara Figueirêdo de Alcântara Morais, Muhammad Saqib, Sami Ullah, Khurram Shahzad Munawar, Ataualpa A. C. Braga and Mohammed Ali Assiri

Ind. Eng. Chem. Res., 2024, 63, 2726
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Single-crystal X-ray structure, theoretical (Hirshfeld, electronic properties, NBO, NLO, RDG), and molecular docking studies of three phthalimidoethanesulfonamide derivatives

Muhittin Aygün, Duygu Barut Celepci, Özlem Akgül and Varol Pabuccuoglu

Journal of Molecular Structure, 2024, 1317, 139094
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Unveiling peripheral symmetric acceptors coupling with tetrathienylbenzene core to promote electron transfer dynamics in organic photovoltaics

Muhammad Khalid, Aiman Jabbar, Shahzad Murtaza, Muhammad Arshad, Ataualpa A. C. Braga and Tansir Ahamad

Sci Rep, 2024, 14
DOI: 10.1038/s41598-024-71777-6

Synthesis, structural characterization, fukui functions, DFT calculations, molecular docking and biological efficiency of some novel heterocyclic systems

Magdy A. Ibrahim, Al-Shimaa Badran, Marwa M.A. Attai, Nasser M. El-Gohary, Zeinab Hussain and Osama Farouk

Journal of Molecular Structure, 2024, 1314, 138815
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Synthesis and structural analysis of novel indole derivatives by XRD, spectroscopic and DFT studies

Sobia Tariq, Abdul Rauf Raza, Muhammad Khalid, Syeda Laila Rubab, Muhammad Usman Khan, Akbar Ali, Muhammad Nawaz Tahir and Ataualpa Albert Carmo Braga

Journal of Molecular Structure, 2020, 1203, 127438
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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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Quantum chemical designing of banana-shaped acceptor materials with outstanding photovoltaic properties for high-performance non-fullerene organic solar cells

Muhammad Yasir Mehboob, Muhammad Adnan, Riaz Hussain and Zobia Irshad

Synthetic Metals, 2021, 277, 116800
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Novel Star‐Shaped Benzotriindole‐Based Nonfullerene Donor Materials: Toward the Development of Promising Photovoltaic Compounds for High‐Performance Organic Solar Cells

Arooza Rafiq, Riaz Hussain, Muhammad Usman Khan, Muhammad Yasir Mehboob, Muhammad Khalid, Shehnaz, Mohammed Mujahid Alam, Muhammad Imran and Khurshid Ayub

Energy Tech, 2022, 10
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DFT based modeling of asymmetric non-fullerene acceptors for high-performance organic solar cell

Noureen Kanwal, Riaz Hussain, Abdul Sattar, Mohammed A. Assiri, Muhammad Imran, Ajaz Hussain, Mirza Arfan Yawer, Riaz Hussain, Muhammad Yasir Mehboob, Muhammad Khalid, Khurshid Ayub and Talha Hassan

Opt Quant Electron, 2022, 54
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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
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Designing Superalkali Metals-Doped Sumanene-Based Highly Efficient Nonlinear Optical Materials for Cutting-Edge Optoelectronic Applications

Azka Asif, Ghulam Mustafa, Junaid Yaqoob, Muhammad Usman Khan, Mohammed A. Assiri and Muhammad Imran

J. Comput. Biophys. Chem., 2023, 22, 123
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Comparative Green and Conventional Synthesis of 2-Hydroxy-1-Naphthaldehyde Based Barbiturates and Their DFT Study

Snigdha K., Mohammed Musthafa T.N., Mohammed Rashad P., Abdullah M. Asiri, Tariq R. Sobahi and Mohammad Asad

Polycyclic Aromatic Compounds, 2022, 42, 6372
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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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Experimental and theoretical insights into the enhanced intramolecular charge transfer fluorescence of a 3(2H)-furanone based d-π-A compounds tailored with dialkyl chains

Yousif Al-Harrasi, Sariya A. Al-Hadhrami, Beena Varghese, Saleh N. Al.Busafi, FakhrEldin O. Suliman and Salma M. Al Kindy

Journal of Molecular Structure, 2021, 1239, 130500
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Exploring the impact of heterocyclic bridges for tuning the amplitudes of Nonlinear optical properties under Gas, IEFPCM and COSMO solvent models

Shabbir Muhammad, Adan Ahmad, Shamsa Bibi, Shafiq urRehman, Abdullah G. Al-Sehemi, Saleh S. Alarfaji and Aijaz Rasool Chaudhry

Journal of Molecular Liquids, 2024, 414, 126046
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Study of the Crystal Architecture, Optoelectronic Characteristics, and Nonlinear Optical Properties of 4-Amino Antipyrine Schiff Bases

Amsaveni Arumugam, Ramesh Shanmugam, Saravanabhavan Munusamy, Shabbir Muhammad, Hamed Algarni and Marimuthu Sekar

ACS Omega, 2023, 8, 15168
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Designing of U‐shaped acceptor molecules for indoor and outdoor organic solar cell applications

Muhammad Yasir Mehboob, Riaz Hussain, Zobia Irshad and Muhammad Adnan

J of Physical Organic Chem, 2021, 34
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Development of highly efficient nonlinear optical materials based on alkali and superalkali metals-doped Li12F12 nanocages for advanced electro-optic applications

Aneela Ahmad, Junaid Yaqoob, Muhammad Usman Khan, Mazhar Amjad Gilani, Muhammad Adnan Ayub, Omaid Ullah Anwar, Abrar Ul Hassan and Tansir Ahamad

J Nanopart Res, 2025, 27
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Influence of azo-based donor modiﬁcations on nonlinear optical amplitude of D-π-A based organic chromophores: A DFT/TD-DFT exploration

Iqra Shafiq, Izza Amanat, Muhammad Khalid, Muhammad Adnan Asghar, Rabia Baby, Sarfraz Ahmed and Saad M. Alshehri

Synthetic Metals, 2023, 297, 117410
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Theoretical design and prediction of novel fluorene-based non-fullerene acceptors for environmentally friendly organic solar cell

Muhammad Usman Khan, Riaz Hussain, Junaid Yaqoob, Muhammad Fayyaz ur Rehman, Muhammad Adnan Asghar, Sibel Demir Kanmazalp, Mohammed A. Assiri, Muhammad Imran, Changrui Lu and Muhammad Safwan Akram

Arabian Journal of Chemistry, 2023, 16, 104374
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Synthesis of pyridine and furan based arylated ketones through palladium catalyst with DFT study of their static and frequency dependent NLO response

Kiran Shehzadi, Ayesha Tariq, Muhammad Zubair, Tariq Mahmood, Naveen Kosar, Idris Karakaya, Nasir Rasool and Komal Rizwan

Inorganic Chemistry Communications, 2023, 151, 110566
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Computer aided design and evaluation of benzothiadiazole based non-fullerene acceptors for organic solar cells applications

Muniba Iqbal, Ajaz Hussain, Riaz Hussain, Khurshid Ayub, Muhammad Yar, Faiz Rasool, Muhammad Imran, Mohammed A. Assiri and Abdul Sattar

Solar Energy, 2023, 260, 34
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Synthesis and Antioxidant Studies of 2,4-Dioxothiazolidine-5-acetic Acid Based Organic Salts: SC-XRD and DFT Approach

Syed Muddassir Ali Mashhadi, Moazzam H. Bhatti, Erum Jabeen, Uzma Yunus, Muhammad Ashfaq, Mahjbeen Akhtar, Muhammad Nawaz Tahir, Saad M. Alshehri, Sarfraz Ahmed and Suvash Chandra Ojha

ACS Omega, 2023, 8, 30186
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Simple Functionalization of a Donor Monomer to Enhance Charge Transfer in Porous Polymer Networks for Photocatalytic Hydrogen Evolution

Jiwon Kim, Jong‐Pil Jeon, Young Hyun Kim, Nguyen Thi Dieu Anh, Kunook Chung, Jeong‐Min Seo and Jong‐Beom Baek

Angewandte Chemie, 2024, 136
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Design New Organic Material Based on Indandione as an Electron Acceptor for High Performance Solar Cells. ‎‎

Rchid Kacimi, R. A. Shehzad, A Azaid, y khaddam, M Raftani, J Iqbal, L Bejjit, M. N. Bennani and M Bouachrine

SSRN Journal, 2022
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Evaluating metal-free pyrene-centered donor dye via terminal group to enhance PCE of organic solar cells: A DFT approach

Muhammad Durair Sajjad Haider, Riaz Hussain, Noureen Kanwal, Ajaz Hussain, Riaz Hussain, Saleh S. Alarfaji and Khurshid Ayub

Journal of Physics and Chemistry of Solids, 2024, 192, 112101
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Design of the opto-electronic characteristics of organo-solar cells using the small molecules based on Ullazine

Zeeshana Bibi, Javed Iqbal, Ali Raza Ayub, Sehrish Gul and Amna Ayub

Journal of Molecular Graphics and Modelling, 2025, 140, 109112
DOI: 10.1016/j.jmgm.2025.109112

First example of vinylbenzene based small photovoltaic molecules: Towards the development of efficient D-π-A configured optoelectronic materials for bulk heterojunction solar cells

Muhammad Yasir Mehboob, Muhammad Usman Khan, Riaz Hussain, Muhammad Khalid, Junaid Yaqoob, Rafia Rehman, Muhammad Bilal Ahmed Siddique, Mohammed Mujahid Alam, Muhammad Imran and Khurshid Ayub

Physica B: Condensed Matter, 2022, 633, 413769
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Tuning the optoelectronic properties of naphthodithiophene (NDT) for designing of A-D-A type photovoltaic materials

Tehreem Asif, Rasheed Ahmad Khera, Ayesha Naveed, Maham Salim and Javed Iqbal

Optik, 2021, 247, 167892
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Benzo[d]imidazole-functionalized triazatruxenes as the emitting materials for solution-processed non-doped OLEDs

Yang Zhou, Yanmei Li, Shaoguang Wu, Yuling Zhao, Tianzhi Yu, Wenming Su, Hailin Ma, Long Qian and Ruidong Wang

Dyes and Pigments, 2021, 188, 109165
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Designing indenothiophene-based acceptor materials with efficient photovoltaic parameters for fullerene-free organic solar cells

Zainab Afzal, Riaz Hussain, Muhammad Usman Khan, Muhammad Khalid, Javed Iqbal, Muhammad Usman Alvi, Muhammad Adnan, Mahmood Ahmed, Muhammad Yasir Mehboob, Munawar Hussain and Chaudhary Jahrukh Tariq

J Mol Model, 2020, 26
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Enhancing the Photovoltaic Properties via Incorporation of Selenophene Units in Organic Chromophores with A2-π2-A1-π1-A2 Configuration: A DFT-Based Exploration

Muhammad Nadeem Arshad, Iqra Shafiq, Muhammad Khalid, Mohammad Asad, Abdullah M. Asiri, Maha M. Alotaibi, Ataualpa A. C. Braga, Anish Khan and Khalid A. Alamry

Polymers, 2023, 15, 1508
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Theoretical study of star shaped benzotriindole based variant non-fullerene acceptors for efficient organic solar cells

Iqra Shafiq, Rameez Ahmed, Iram Irshad, Muhammad Haroon, Norah Alhokbany, Khurram Shahzad Munawar and Muhammad Adnan Asghar

Opt Quant Electron, 2024, 56
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Evaluating Zn‐Porphyrin‐Based Near‐IR‐Sensitive Non‐Fullerene Acceptors for Efficient Panchromatic Organic Solar Cells

Muhammad Usman Khan, Muhammad Imran., Muhammad Fayyaz ur Rehman, Mohammed A. Assiri, Syed Muddassir Ali Mashhadi, Muhammad Safwan Akram and Changrui Lu

ChemistryOpen, 2022, 11
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The Electronic Properties of Cadmium Naphthalene Diimide Coordination Complex

Wajid Hussain, Maroof Ahmad Khan, Zhongkui Li, Muhammad Javed Iqbal, Mubashar Ilyas and Hui Li

Molecules, 2023, 28, 3709
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Effect of different end-capped donor moieties on non-fullerenes based non-covalently fused-ring derivatives for achieving high-performance NLO properties

Muhammad Khalid, Iqra Shafiq, Umm-e-Hani, Khalid Mahmood, Riaz Hussain, Muhammad Fayyaz ur Rehman, Mohammed A. Assiri, Muhammad Imran and Muhammad Safwan Akram

Sci Rep, 2023, 13
DOI: 10.1038/s41598-023-28118-w

Impact of end‐capped engineering on the optoelectronic characteristics of pyrene‐based non‐fullerene acceptors for organic photovoltaics

Qundeel, Muhammad Adnan, Riaz Hussain, Rao Aqil Shehzad, Shabbir Muhammad, Ghulam Mustafa and Zobia Irshad

Int J of Quantum Chemistry, 2024, 124
DOI: 10.1002/qua.27344

Tuning the optoelectronic properties of scaffolds by using variable central core unit and their photovoltaic applications

Mahira Rafiq, Rasheed Ahmad Khera, Maham Salim, Muhammad Khalid, Khurshid Ayub and Javed Iqbal

Chemical Physics Letters, 2021, 782, 139018
DOI: 10.1016/j.cplett.2021.139018

Simple Functionalization of a Donor Monomer to Enhance Charge Transfer in Porous Polymer Networks for Photocatalytic Hydrogen Evolution

Jiwon Kim, Jong‐Pil Jeon, Young Hyun Kim, Nguyen Thi Dieu Anh, Kunook Chung, Jeong‐Min Seo and Jong‐Beom Baek

Angew Chem Int Ed, 2024, 63
DOI: 10.1002/anie.202319395

Facile synthesis, crystal growth, characterization and computational study of new pyridine‐based halogenated hydrazones: Unveiling the stabilization behavior in terms of noncovalent interactions

Akbar Ali, Muhammad Khalid, Saba Abid, Javed Iqbal, Muhammad Nawaz Tahir, Abdul Rauf Raza, Julio Zukerman‐Schpector and Marcio Weber Paixão

Applied Organom Chemis, 2020, 34
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Synthesis of a Triazaisotruxene-Based Porous Organic Polymer and Its Application in Iodine Capture

Rong Gao, Bohang An, Cen Zhou and Xiao Zhang

Molecules, 2022, 27, 8722
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Structural parameters, electronic, linear and nonlinear optical exploration of thiopyrimidine derivatives: A comparison between DFT/TDDFT and experimental study

Ajaz Hussain, Muhammad Usman Khan, Muhammad Ibrahim, Muhammad Khalid, Akbar Ali, Shafqat Hussain, Muhammad Saleem, Naseeb Ahmad, Shabbir Muhammad, Abdullah G. Al-Sehemi and Ayesha Sultan

Journal of Molecular Structure, 2020, 1201, 127183
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Synthetic, spectroscopic, SC-XRD and nonlinear optical analysis of potent hydrazide derivatives: A comparative experimental and DFT/TD-DFT exploration

Burhan Khan, Muhammad Khalid, Muhammad Raza Shah, Muhammad Nawaz Tahir, Hafiz Muhammad Asif, Hossein Asghar Rahnamaye Aliabad and Ajaz Hussain

Journal of Molecular Structure, 2020, 1200, 127140
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Role of acceptor guests in tuning optoelectronic properties of benzothiadiazole core based non-fullerene acceptors for high-performance bulk-heterojunction organic solar cells

Muhammad Yasir Mehboob, Riaz Hussain, Zobia Irshad and Muhammad Adnan

J Mol Model, 2021, 27
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Engineering of A2-D-A1-D-A2 type BT-dIDT based non-fullerene acceptors for effective organic solar cells

Ayesha Tajammal, Muhammad Ans, Rana Farhat Mehmood, Javed Iqbal, Sahar Javaid Akram, Arifa Murtaza and Rasheed Ahmad Khera

Computational and Theoretical Chemistry, 2022, 1211, 113666
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Spirothienoquinoline-based acceptor molecular systems for organic solar cell applications: DFT investigation

Zeeshana Bibi, Javed Iqbal, Rasheed Ahmad Khera and Muhammad Asgher

J Mol Model, 2022, 28
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First-principles study on the adsorption structure and electrical properties of P2S5-adsorbed Li2S(110) surface

Fenning Zhao, Hongtao Xue, Chengdong Wei, Zhou Li and Fuling Tang

Surface Science, 2021, 710, 121851
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In Silico Designing of Thieno[2,3-b]thiophene Core-Based Highly Conjugated, Fused-Ring, Near-Infrared Sensitive Non-fullerene Acceptors for Organic Solar Cells

Saleh S. Alarfaji, Faiz Rasool, Bushra Iqbal, Ajaz Hussain, Riaz Hussain, Muhammad Akhlaq and Muhammad Fayyaz ur Rehman

ACS Omega, 2023, 8, 4767
DOI: 10.1021/acsomega.2c06877

Spectroscopic characterization and quantum-chemical analysis of hydrazinyl thiazol-4(5H)-one functionalized materials to predict their key electronic and non-linear optical behavior

Hasnain Mehmood, Tashfeen Akhtar, Muhammad Haroon, Muhammad Khalid, Ataualpa A.C. Braga, Simon Woodward, Saad M. Alshehri and Muhammad Adnan Asghar

Journal of Molecular Structure, 2023, 1288, 135798
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Molecular engineering of indenoindene-3-ethylrodanine acceptors with A2-A1-D-A1-A2 architecture for promising fullerene-free organic solar cells

Muhammad Khalid, Momina, Muhammad Imran, Muhammad Fayyaz ur Rehman, Ataualpa Albert Carmo Braga and Muhammad Safwan Akram

Sci Rep, 2021, 11
DOI: 10.1038/s41598-021-99308-7

Quantum chemical modelling of non-fullerene donor and acceptor compounds for high performance organic photovoltaics and optoelectronics

Zunaira Shafiq, Nadia Akram, Saba Jamil, Khalid Mahmood Zia and Muhammad Ramzan Saeed Ashraf Janjua

Journal of Solid State Chemistry, 2025, 343, 125152
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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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Synthesis, crystal structure, spectroscopic, electronic and nonlinear optical properties of potent thiazole based derivatives: Joint experimental and computational insight

Muhammad Haroon, Muhammad Khalid, Tashfeen Akhtar, Muhammad Nawaz Tahir, Muhammad Usman Khan, Shabbir Muhammad, Abdullah G. Al-Sehemi and Shahid Hameed

Journal of Molecular Structure, 2020, 1202, 127354
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Bithieno Thiophene-Based Small Molecules for Application as Donor Materials for Organic Solar Cells and Hole Transport Materials for Perovskite Solar Cells

Alvina Rasool, Saba Zahid, Muhammad Ans, Shabbir Muhammad, Khurshid Ayub and Javed Iqbal

ACS Omega, 2022, 7, 844
DOI: 10.1021/acsomega.1c05504

In Silico Modeling of New “Y-Series”-Based Near-Infrared Sensitive Non-Fullerene Acceptors for Efficient Organic Solar Cells

Muhammad Usman Khan, Riaz Hussain, Muhammad Yasir Mehboob, Muhammad Khalid, Zahid Shafiq, Muhammad Aslam, Abdulaziz A. Al-Saadi, Saba Jamil and Muhammad Ramzan Saeed Ashraf Janjua

ACS Omega, 2020, 5, 24125
DOI: 10.1021/acsomega.0c03796

An effective strategy for tuning nonlinear optical response of N-atom functionalized corannulene by alkali metals doping: First theoretical insight

Rabia Nazir, Junaid Yaqoob, Muhammad Usman Khan, Mazhar Amjad Gilani, Muhammad Usman Alvi, Riaz Hussain, Ghulam Mustafa, Mohammed Mujahid Alam and Muhammad Imran

Computational and Theoretical Chemistry, 2021, 1205, 113430
DOI: 10.1016/j.comptc.2021.113430

Molecular engineering of benzothiadiazole core based non-fullerene acceptors to tune the optoelectronic properties of perovskite solar cells

Asifa Rani, Fatiqa Zafar, Riaz Hussain, Waseeq-ul-Islam Zafar, Ayesha Khanum and Muhammad Adnan

Computational and Theoretical Chemistry, 2024, 1237, 114637
DOI: 10.1016/j.comptc.2024.114637

Designing spiro-bifluorene core-based promising molecules with enhanced optoelectronic attributes for high efficiency solar cell devices

Fatiqa Zafar, Riaz Hussain, Muhammad Adnan, Asifa Rani, Jongchul Lim, Waseeq-Ul-Islam Zafar, Javed Iqbal and Mahrzadi Noureen Shahi

Molecular Physics, 2023, 121
DOI: 10.1080/00268976.2023.2231571

Key Electronic, Linear and Nonlinear Optical Properties of Designed Disubstituted Quinoline with Carbazole Compounds

Bakhat Ali, Muhammad Khalid, Sumreen Asim, Muhammad Usman Khan, Zahid Iqbal, Ajaz Hussain, Riaz Hussain, Sarfraz Ahmed, Akbar Ali, Amjad Hussain, Muhammad Imran, Mohammed A. Assiri, Muhammad Fayyaz ur Rehman, Chenxi Wang and Changrui Lu

Molecules, 2021, 26, 2760
DOI: 10.3390/molecules26092760

Quantum chemical design of near‐infrared sensitive fused ring electron acceptors containing selenophene as π‐bridge for high‐performance organic solar cells

Muhammad Yasir Mehboob, Riaz Hussain, Muhammad Usman Khan, Muhammad Adnan, Muhammad Ali Ehsan, Abdul Rehman and Muhammad Ramzan Saeed Ashraf Janjua

J of Physical Organic Chem, 2021, 34
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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
DOI: 10.1007/s00894-024-06159-w

Designing N-phenylaniline-triazol configured donor materials with promising optoelectronic properties for high-efficiency solar cells

Muhammad Yasir Mehboob, Riaz Hussain, Muhammad Usman Khan, Muhammad Adnan, Ali Umar, Muhammad Usman Alvi, Mahmood Ahmed, Muhammad Khalid, Javed Iqbal, Muhammad Nadeem Akhtar, Fatiqa Zafar and Mahrzadi Noureen Shahi

Computational and Theoretical Chemistry, 2020, 1186, 112908
DOI: 10.1016/j.comptc.2020.112908

Designing of anthracene-arylamine hole transporting materials for organic and perovskite solar cells

Alvina Rasool, Muhammad Ans, Lamia Abu El Maati, Shaimaa A.M. Abdelmohsen, Badriah M. Alotaibi and Javed Iqbal

Journal of Molecular Graphics and Modelling, 2023, 122, 108464
DOI: 10.1016/j.jmgm.2023.108464

First theoretical framework of Z-shaped acceptor materials with fused-chrysene core for high performance organic solar cells

Muhammad Usman Khan, Riaz Hussain, Muhammad Yasir Mehboob, Muhammad Khalid, Muhammad Ali Ehsan, Abdul Rehman and Muhammad Ramzan Saeed Ashraf Janjua

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2021, 245, 118938
DOI: 10.1016/j.saa.2020.118938

Facile Synthesis of Diversely Functionalized Peptoids, Spectroscopic Characterization, and DFT-Based Nonlinear Optical Exploration

Odette Concepcion, Akbar Ali, Muhammad Khalid, Alexander F. de la Torre, Muhammad Usman Khan, Abdul Rauf Raza, Ghulam Mustafa Kamal, Muhammad Fayyaz ur Rehman, Mohammed Mujahid Alam, Muhammad Imran, Ataualpa Albert Carmo Braga and Mariano W. Pertino

ACS Omega, 2021, 6, 26016
DOI: 10.1021/acsomega.1c02962

Photovoltaic response promoted via intramolecular charge transfer in pyrazoline-based small molecular acceptors: Efficient organic solar cells

Muhammad Khalid, Ayesha Mustafa, Sarfraz Ahmed, Muhammad Adnan Asghar, Tansir Ahamad, Ataualpa A.C. Braga and Suvash Chandra Ojha

Arabian Journal of Chemistry, 2023, 16, 105271
DOI: 10.1016/j.arabjc.2023.105271

Exploration of promising optical and electronic properties of (non-polymer) small donor molecules for organic solar cells

Muhammad Khalid, Muhammad Usman Khan, Saeed Ahmed, Zahid Shafiq, Mohammed Mujahid Alam, Muhammad Imran, Ataualpa Albert Carmo Braga and Muhammad Safwan Akram

Sci Rep, 2021, 11
DOI: 10.1038/s41598-021-01070-3

Novel quad-rotor-shaped photovoltaic materials: first example of fused-ring non-fullerene acceptors with proficient photovoltaic properties for high-performance solar cells

Fareeha Yasmeen, Muhammad Usman Alvi, Yusra Alvi, Muhammad Usman Khan, Junaid Yaqoob, Riaz Hussain, Mohammed Mujahid Alam, Muhammad Imran and Muhammad Misbah ur Rehman

J Mol Model, 2022, 28
DOI: 10.1007/s00894-021-05000-y

Tuning the optoelectronic properties of acridine-triphenylamine (ACR-TPA) based novel hole transporting material for high efficiency perovskite and organic solar cell

Alvina Rasool, Beriham Basha, Abraham Elmushyakhi, Ismail Hossain, Attiq ur Rehman and Muhammad Ans

Journal of Molecular Graphics and Modelling, 2023, 123, 108526
DOI: 10.1016/j.jmgm.2023.108526

Exploration of efficient electron acceptors for organic solar cells: rational design of indacenodithiophene based non-fullerene compounds

Muhammad Khalid, Muhammad Usman Khan, Eisha-tul -Razia, Zahid Shafiq, Mohammed Mujahid Alam, Muhammad Imran and Muhammad Safwan Akram

Sci Rep, 2021, 11
DOI: 10.1038/s41598-021-99254-4

Designing and theoretical characterization of benzodithiophene dione based donor molecules for small molecule organic solar cells

Afifa Farhat, Aqsa Yaqoob, Rasheed Ahmad Khera, Muhammad Uzair Riaz, Farhan Abbas Anjum, Peter Langer and Javed Iqbal

Optik, 2021, 242, 167098
DOI: 10.1016/j.ijleo.2021.167098

Novel A-π-D-π-A-type non-fullerene acceptors for solution-processed organic photovoltaic cells: A DFT study

Muhammad Imran Khan, N.M.A. Hadia, Javed Iqbal, Sahar Javaid Akram, M.M. Hessien, Ahmed M. Shawky, Zouhaier Aloui, Naifa S. Alatawi and Rasheed Ahmad Khera

Journal of Solid State Chemistry, 2023, 317, 123714
DOI: 10.1016/j.jssc.2022.123714

Designing spirobifullerene core based three‐dimensional cross shape acceptor materials with promising photovoltaic properties for high‐efficiency organic solar cells

Muhammad Usman Khan, Muhammad Yasir Mehboob, Riaz Hussain, Zainab Afzal, Muhammad Khalid and Muhammad Adnan

Int J of Quantum Chemistry, 2020, 120
DOI: 10.1002/qua.26377

Exploration of Noncovalent Interactions, Chemical Reactivity, and Nonlinear Optical Properties of Piperidone Derivatives: A Concise Theoretical Approach

Muhammad Khalid, Akbar Ali, Muhammad Fayyaz Ur Rehman, Muhammad Mustaqeem, Shehbaz Ali, Muhammad Usman Khan, Sumreen Asim, Naseeb Ahmad and Muhammad Saleem

ACS Omega, 2020, 5, 13236
DOI: 10.1021/acsomega.0c01273

Designing phenyl-di-p-tolyl-amine-based asymmetric small molecular donor materials with favorable photovoltaic parameters

Humna Zahid, Zanib ul Ghazali, Rao Aqil Shehzad, Javed Iqbal, M.S. Al-Buriahi, Nada Alfryyan, Zakaria M.M. Mahmoud and Z.A. Alrowaili

Optik, 2022, 256, 168739
DOI: 10.1016/j.ijleo.2022.168739

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
DOI: 10.1016/j.comptc.2024.114542

Designing of near-infrared sensitive asymmetric small molecular donors for high-efficiency organic solar cells

Muhammad Yasir Mehboob, Muhammad Usman Khan, Riaz Hussain, Rafia Fatima, Zobia Irshad and Muhammad Adnan

J. Theor. Comput. Chem., 2020, 19, 2050034
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