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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Synthesis, nonlinear optical analysis and DFT studies of D–π–D and A–π–A configured Schiff bases derived from bis-phenylenediamine

Rabia Farooq, Zahra Batool, Muhammad Khalid, Muhammad Usman Khan, Ataualpa Albert Carmo Braga, Ahmed H. Ragab, Saedah R. Al-Mhyawi, Gulzar Muhammad and Zahid Shafiq

RSC Adv., 2022, 12, 32185
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Synthesis of novel 3-hydroxy-2-naphthoic hydrazones as selective chemosensors for cyanide ions

Rima D. Alharthy, Ifra Urooj, Mussarat Tasleem, Muhammad Khalid, Muhammad Adnan Asghar, Shaista Ijaz Khan, Muhammad Ajmal, Nadeem Ahmed and Zahid Shafiq

RSC Adv., 2023, 13, 15208
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Influence of acceptors on the optical nonlinearity of 5H-4-oxa-1,6,9-trithia-cyclopenta[b]-as-indacene-based chromophores with a push–pull assembly: a DFT approach

Muhammad Khalid, Shahzad Murtaza, Khansa Gull, Saba Abid, Muhammad Imran and Ataualpa A. C. Braga

RSC Adv., 2024, 14, 1169
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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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Exploration of nonlinear optical behavior in asymmetric dithieno [3,2b:2′,3′d] pyrrole based push pull constrain: A theoretical approach

Muhammad Khalid, Saira Hanif, Sarfraz Ahmed, Muhammad Adnan Asghar, Muhammad Imran, Ataualpa A.C. Braga and Suvash Chandra Ojha

Journal of Saudi Chemical Society, 2023, 27, 101650
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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
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Spectroscopic elucidation, quantum chemical computations (FMO, HOMO–LUMO, MEP, NLO), and biological activity on some novel heterocyclic compounds using 3-substituted-6,8-dimethylchromones

Mai A. Mostafa, Magdy A. Ibrahim and Al-Shimaa Badran

Synthetic Communications, 2024, 54, 1523
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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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Efficient synthesis of nicotinaldehyde-based crystalline organic derivatives: Comparative analysis between experimental and DFT study

Shahid Hussain, Muhammad Adeel, Muhammad Khalid, Ume Aiman, Alexander Villinger, Ataualpa A.C. Braga, Saad M. Alshehri and Muhammad Adnan Asghar

Journal of Molecular Structure, 2023, 1290, 135948
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Design and evaluation of indacenothienothiophene based functional materials for second and third order nonlinear optics properties via DFT approach

Saadia Haq, Muhammad Khalid, Ataualpa Albert Carmo Braga, Norah Alhokbany and Ke Chen

Sci Rep, 2025, 15
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Heterocyclic Donor Moiety Effect on Optical Nonlinearity Behavior of Chrysene-Based Chromophores with Push–Pull Configuration via the Quantum Chemical Approach

Faiz Rasool, Gang Wu, Iqra Shafiq, Shehla Kousar, Saba Abid, Norah Alhokbany and Ke Chen

ACS Omega, 2024
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Strong third-order nonlinear optical responses in planar non-fused ring acceptors for ultralow-threshold optical limiting

Shah Fahad, Yun-Tao Ding, Yamin Zhang, Bo-Yang Zhang, Meng-Han Feng, Qiang Wang and Hao-Li Zhang

Dyes and Pigments, 2026, 251, 113699
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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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Effect of Intramolecular Hydrogen Bonding Interaction of Azo‐Hydrazone Tautomers of 3‐Diethylamino Phenol Based Azo Bonded Molecules and their Biological Potentialities

Chethan Krishnamurthy, J. Keshavayya, Fiza Noor Zahara and Pampapathi Shekharagouda

ChemistrySelect, 2023, 8
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Synthesize of an Azo Compound: Investigation its Optical Nonlinear Properties and DFT Study

Sadiq M. H. Ismael, Numan S. Hashim, F. A. Al-Saymari, H. A. Sultan, Qusay M. A. Hassan, Kawkab Ali Hussein, C. A. Emshary and Hanadi M. Jarallah

J Fluoresc, 2024, 35, 7241
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Synthesis, Characterization, and DFT-Based Electronic and Nonlinear Optical Properties of Methyl 1-(arylsulfonyl)-2-aryl-1H-benzo[d]imidazole-6-carboxylates

Shumaila Aslam, Muhammad Haroon, Tashfeen Akhtar, Muhammad Arshad, Muhammad Khalid, Zahid Shafiq, Muhammad Imran and Aman Ullah

ACS Omega, 2022, 7, 31036
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Photophysical and optoelectronic profiling of cytotoxic 1-benzyl-3-alkylbenzimidazolium salts

Sajid Jamil, Humaira Yasmeen Gondal, Akbar Ali, Muhammad Nisar, Muhammad Ibrahim, Ajaz Hussain, Shanza Munir, Sadia Farooq, A. Rauf Raza, Zain M. Cheema, Hatem A. Abuelizz, Ajmir Khan and Rashad Al-Salahi

J Mater Sci: Mater Electron, 2025, 36
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Molecular geometries, vibrational spectra and electronic properties of biphenyl nematic liquid crystals: a quantum chemical analysis

Nagendra Prasad Yadav, Anil Kumar Vishwkarma, Ajit Kumar Maddheshiya, Tarun Yadav, Srikanta Moharana, Rajneesh Kumar, Amit Pathak and Pankaj Kumar Tripathi

Molecular Physics, 2023, 121
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Synthesis, characterization and exploration of optical non-linearity of secondary ketamine derivatives via DFT study

Muhammad Khalid, Rifat Jawaria, Shahbaz Allah Ditta, Iqra Shafiq, Ataualpa A. C. Braga, Saad M. Alshehri and Muhammad Adnan Asghar

Opt Quant Electron, 2023, 55
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Influence of Steric and Electronic Effects in Structure‐Activity Relationships of Schiff Base Ligands: Green Synthesis, Characterization, DFT/TD‐DFT Calculations, Molecular Docking and Biological Studies

Anmol Singh, Pranjit Barman and Himadri Priya Gogoi

ChemistrySelect, 2022, 7
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Facile Synthesis and DFT Analysis of Novel Thiazole-Based Hydrazones: An Experimental and Theoretical Perspective

Muhammad Haroon, Tashfeen Akhtar, Qurat-ul-ain Shaikh, Hasnain Mehmood, Muhammad Khalid, Muhammad Adnan Asghar, Saad M. Alshehri and Suvash Chandra Ojha

ACS Omega, 2023, 8, 27488
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DFT computational study of optical properties for bis-Schiff bases of 8-aminoquinoline derivatives and furan-2, 3-di-carbaldehyde

Vahideh Hadigheh Rezvan and Yavar Aminivand

Struct Chem, 2024, 35, 1577
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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
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Exploration of intriguing photovoltaic performance of selenophene-based functionalized A1–π–A2–π–A1-type materials: a DFT-based model study

Sadia Jamal, Muhammad Arshad, Kousar Imran, Khalid Mahmood, Khansa Gull, Muhammad Nadeem Akhtar, Norah Alhokbany and Muhammad Imran

J Comput Electron, 2026, 25
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Exploaration of the influence of end-capped structural modification on photovoltaic properties of selenopheno-thiophene core based non-fullerene chromophores: A DFT study

Muhammad Sagir, Muhammad Saqib, Muhammad Bilal Tahir, Shabbir Hussain, Laiba Javed, Uzma Shoukat, Muhammad Khalid, Ataualpa A.C. Braga, Sami Ullah and Mohammed Ali Assiri

Synthetic Metals, 2024, 306, 117620
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A theoretical approach for exploration of non-linear optical amplification of fused azacycle donor based thiophene polymer functionalized chromophores

Iqra Shafiq, Ume Habiba Ishaque, Muhammad Khalid, Ataualpa Albert Carmo Braga, Muhammad Adnan Asghar, Saad M. Alshehri, Sarfraz Ahmed and Suvash Chandra Ojha

Journal of Saudi Chemical Society, 2023, 27, 101707
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Exploring the nonlinear optical properties of fluorinated aniline derivatives: A computational and experimental study

Adnan Ahmed, Ilham Khan, Ume Aiman, Aysha Hina and Irfan Mushtaq

Computational and Theoretical Chemistry, 2025, 1249, 115224
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Enhanced organic photovoltaic performance of end-capped non-fullerene acceptor molecules: a TD-DFT analysis

Arunkumar Ammasi and Xue-Hai Ju

Eur. Phys. J. Plus, 2025, 140
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Investigation on the stability of the Enol Tautomer of Favipiravir and its derivatives by DFT, QTAIM, NBO, NLO and 1 H-NMR

Zaki Safi and Nuha Wazzan

Journal of Taibah University for Science, 2023, 17
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Computational method on highly efficient D-π-A-π-D-based different molecular acceptors for organic solar cells applications and non-linear optical behaviour

Ammasi Arunkumar and Xue-Hai Ju

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2024, 317, 124391
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Facile Synthesis, Spectroscopic and Nonlinear Optical Insights of Hydrazinyl-Based Functional Materials: Experimental and DFT Approach

Hasnain Mehmood, Tashfeen Akhtar, Muhammad Haroon, Muhammad Khalid, Simon Woodward, Iqra Shafiq, Ataualpa A. C. Braga and Norah Alhokbany

Polycyclic Aromatic Compounds, 2024, 44, 3456
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Exploration of promising key electronic and nonlinear optical properties of bifluorenylidene based chromophores: a TD-DFT/DFT approach

Iqra Shafiq, Iram Irshad, Romaisa Zahid, Khalid Mahmood, Sarfraz Ahmed, Saifullah Bullo and Norah Alhokbany

Sci Rep, 2025, 15
DOI: 10.1038/s41598-024-84172-y

Theoretical Approach towards Benzodithiophene-Based Chromophores with Extended Acceptors for Prediction of Efficient Nonlinear Optical Behaviour

Muhammad Khalid, Rabia Maqsood, Iqra Shafiq, Rabia Baby, Muhammad Adnan Asghar, Sarfraz Ahmed, Saad M. Alshehri and Ataualpa A. C. Braga

Arab J Sci Eng, 2024, 49, 339
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Linear and Nonlinear Optical Responses of Nitrobenzofurazan-Sulfide Derivatives: DFT-QTAIM Investigation on Twisted Intramolecular Charge Transfer

Balkis Abdelaziz, Imen Chérif, Bouzid Gassoumi, Salvatore Patanè and Sahbi Ayachi

J. Phys. Chem. A, 2023, 127, 9895
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Electronically tunable cyanoethynylethenes and Tetracyanobuta-1, 3-dienes based Push–pull organic chromophores for enhanced nonlinear optical Activity: A DFT perspective

Rajneesh Kumar, Santosh Kumar Yadav and Ajeet Singh

Computational and Theoretical Chemistry, 2023, 1225, 114150
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Exploration of photovoltaic behavior of benzodithiophene based non-fullerene chromophores: first theoretical framework for highly efficient photovoltaic parameters

Iqra Shafiq, Muhammad Khalid, Muhammad Adnan Asghar, Muhammad Adeel, Muhammad Fayyaz ur Rehman, Asad Syed, Ali H. Bahkali, Abdallah M. Elgorban and Muhammad Safwan Akram

Journal of Materials Research and Technology, 2023, 24, 1882
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Exploring the impact of end-capped moieties on nonlinear optical response in d-π-a configurated based organoboron derivatives: A DFT/TD-DFT study

Iqra Shafiq, Ayesha Tariq, Misbah Azhar, Muhammad Haroon, Saad M. Alshehri, Saifullah Bullo and Khurram Shahzad Munawar

Computational and Theoretical Chemistry, 2024, 1238, 114727
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Green synthesis of chromonyl chalcone and pyrazoline as potential antimicrobial agents – DFT, molecular docking and antimicrobial studies

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

Journal of Molecular Structure, 2023, 1271, 133993
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AIE‐Active Ferrocene Appended Linear (D‐π‐A) Aromatic Ester Chromophores: Structural, Theoretical and Effect on Phenyl Ring on Luminescence and Nonlinear Optical Properties

Vadakkalur Sampath Chithra, Selvam Prabu, Gowtham Babu, Thamodharan Viswanathan, Ezhumalai David, Kalidoss Logesh and Nallasamy Palanisami

ChemistrySelect, 2024, 9
DOI: 10.1002/slct.202304238

Red‐emitting 4‐methyl coumarin fused barbituric acid as an electrochemical sensor for catechol detection and probe for latent fingerprints

Surendranaik Yashyanaik, Talavara Venkatesh, Ereshnaik and Mirle Vinuth

Luminescence, 2024, 39
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Transmittal Effect Evaluation of Heterocyclic Rings on Nonlinear Optical Ambit of Benzotrithiophene-Based Push-Pull Driving Materials: a Theoretical Approach

Saadia Haq, Uzma Shoukat, Iqra Shafiq, Muhammad Adnan Asghar, Muhammad Arshad, Tansir Ahamad and Rabia Baby

Polycyclic Aromatic Compounds, 2024, 44, 5338
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Computational Evaluation of the Structural, Topological, and Solvent Effects on the Nonlinear Optical Properties of 1-Methylurea Butanedioic Acid Crystal

Stanley Numbonui Tasheh, Nyiang Kennet Nkungli, Charly Tedjeuguim Tsapi, Dodo Lydie Ajifac, Julius Numbonui Ghogomu and Mahmood Ahmed

Journal of Chemistry, 2024, 2024, 1
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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
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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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Investigation of the acidochromic properties of methoxy-substituted benzylidene hydrazines synthesized via microwave-assisted method

Ariful Islam, Md Kabidur Rahman, Md Mizanur Rahman Badal, Md Khabir Uddin, Md Maniruzzaman and Mohammad Abu Yousuf

Sustainable Chemistry for the Environment, 2026, 13, 100304
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Rational design of fluorinated central cores via peripheral acceptor modification: a DFT/TD-DFT exploration for high-performance organic solar cells

Iqra Shafiq, Sadia Jamal, Shumaiza Kanwal, Khalid Mahmood, Muhammad Imran and Muhammad Nadeem Arshad

Struct Chem, 2026
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Electronic and Nonlinear Optical Properties of B(III)‐Submonoazaporphyrin‐π‐Diimide Compounds: A Density Functional Theory Study

Ting‐Ting Liu and Na Hou

ChemPhysChem, 2024, 25
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Synthesis, Spectral Characterization, Density Functional Theory Investigation and Molecular Docking Studies of Formohydrazide‐Based Hydrazones as Potential Antimicrobial Agents

S. Gunavathi, R. Venkateswaramoorthi, K. Arulvani and S. Bharanidharan

ChemistrySelect, 2023, 8
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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
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A new hybrid structure based Pyranoquinoline-Pyridine derivative: Synthesis, optical properties, theoretical analysis, and photodiode applications

Shimaa Abdel Halim, Al-Shimaa Badran, N. Roushdy, Emad M. Ahmed, Magdy A. Ibrahim and A.A.M. Farag

Journal of Molecular Structure, 2023, 1293, 136233
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DFT exploration of the solvent-dependent electronic and nonlinear optical properties of naphthyridine-stilbene dyads

Dhanya P.K., Navjot Kaur and Renjith Raveendran Pillai

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2026, 345, 126715
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Base‐Free Selective Deaminative Suzuki Coupling of Heterocyclic Azaindole and Picolinaldehyde‐Based Scaffolds: Promising Substitutes for NLO Materials

Ume Aiman, Muhammad Adeel, Aman Ullah, Khalid Mahmood, Adnan Amin, Sarah Alharthi and Mohammed A. Amin

ChemistrySelect, 2026, 11
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Integration of Open Metal Sites in an Amino-Functionalized Sm(III)–Organic Framework toward Enhanced Third-Order Nonlinear Optical Property

Reza Abazari, Soheila Sanati, Marzieh Nadafan, David B. Cordes, Alexandra M. Z. Slawin, Damir A. Safin and Min Liu

Inorg. Chem., 2024, 63, 18173
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Facile synthesis, spectroscopic, electronic and non-linear optical properties of 1,2–4 triazole-based derivatives: An experimental and DFT approach

Hammad Ali Khan, Muhammad Irfan, Samreen Gul Khan, Shamsa Bibi, Akbar Ali, Iqra Shafiq, Norah Alhokbany, Muhammad Haroon and Humaira Yasmeen Gondal

Journal of Molecular Structure, 2025, 1322, 140576
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Green synthesis of heterocyclic alkenes using MCM 41 supported perchloric acid catalytic system: characterization and DFT studies

Snigdha K., Mohammed Musthafa T. N., Abdullah M. Asiri, Khalid A. Alamry and Mohammad Asad

J Mol Model, 2023, 29
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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

Synthesis, characterization, crystal structure, and DFT study of 3,4-Diphenyl -1 H -pyrrolo[2,3-b]pyridine

Ni Yang, Wenfei Song, Xiangxiang Liu, Shifeng Ban, Tianhui Liao, Yuan Wang and Zhixu Zhou

Molecular Crystals and Liquid Crystals, 2023, 765, 26
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DFT and molecular dynamics study of the optical and electronic properties of nitrobenzofurazan-based molecules for photovoltaic and nonlinear optical applications

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

Materials Chemistry and Physics, 2025, 332, 130269
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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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Star-shaped small donor molecules based on benzotriindole for efficient organic solar cells: a DFT study

Faiza Shafiq, Adeel Mubarik, Mahira Rafiq and Saad M. Alshehri

J Mol Model, 2024, 30
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Fe and Au-codoping of molybdenum carbide (MoC) nanosheet for hydrogen adsorption

Hitler Louis, Benita J. Usun, Ernest C. Agwamba, Ismail O. Amodu, Ededet A. Eno and Adedapo S. Adeyinka

Materials Science in Semiconductor Processing, 2023, 159, 107402
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Nonlinear optical properties of Azo compound synthesized via diazonation reaction using continuous wave laser beams

M. J. Ashoor, Sadiq M. H. Ismael, Hanadi M. Jarallah, H. A. Sultan, Qusay M. A. Hassan, Kawkab Ali Hussein and C. A. Emshary

Appl. Phys. B, 2025, 131
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Improved the optical nonlinearity of carbazole based chromophores via molecular engineering: A DFT approach

Muhammad Khalid, Sidra Yasmeen, Sarfraz Ahmed, Muhammad Adnan Asghar, Muhammad Imran, Ataualpa A.C. Braga and Suvash Chandra Ojha

Arabian Journal of Chemistry, 2024, 17, 105753
DOI: 10.1016/j.arabjc.2024.105753

Quantum chemical insights into the role of azocyclic donors on second and third-order NLO responses of organic frameworks

Muhammad Khalid, Iqra Shafiq, Khansa Gull, Maria Zafar, Muhammad Imran and Nadeem Raza

Struct Chem, 2025
DOI: 10.1007/s11224-025-02653-w

Synthesis, characterization and DFT studies of fluorinated aryl derivatives: Electronic and optical responses

Muhammad Atta Ur Rehman, Muhammad Adeel, Muhammad Haroon, Ilham Khan, Saad M. Alshehri and Saifullah Bullo

Journal of Molecular Structure, 2024, 1308, 138114
DOI: 10.1016/j.molstruc.2024.138114