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 theoretical probe for efficient enhancement of optical nonlinearity via structural modifications into phenylene based D–π–A configured molecules

Muhammad Khalid, Salma Naz, Khalid Mahmood, Shabbir Hussain, Ataualpa Albert Carmo Braga, Riaz Hussain, Ahmed H. Ragab and Saedah R. Al-Mhyawi

RSC Adv., 2022, 12, 31192
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Rational design and investigation of nonlinear optical response properties of pyrrolopyrrole aza-BODIPY-based novel push–pull chromophores

Naga Pranava Sree Kothoori, Pandiyan Sivasakthi, Mallesham Baithy, Ramprasad Misra and Pralok K. Samanta

RSC Adv., 2024, 14, 15560
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Enriching NLO efficacy via designing non-fullerene molecules with the modification of acceptor moieties into ICIF2F: an emerging theoretical approach

Muhammad Khalid, Muhammad Nadeem Arshad, Shahzad Murtaza, Iqra Shafiq, Muhammad Haroon, Abdullah M. Asiri, Sara Figueirêdo de AlcântaraMorais and Ataualpa A. C. Braga

RSC Adv., 2022, 12, 13412
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Exploring key electronic and non-linear optical amplitute with bilateral intramolecular charge transfer into thieno[3,2-b]thiophene-based compounds: a DFT approach

Muhammad Khalid, Memoona Arshad, Muhammad Haroon, Ataualpa Albert Carmo Braga and Norah Alhokbany

RSC Adv., 2025, 15, 6291
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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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Donor moieties with D–π–a framing modulated electronic and nonlinear optical properties for non-fullerene-based chromophores

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

RSC Adv., 2022, 12, 4209
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An intramolecular-locked strategy for designing nonlinear optical materials with remarkable first hyperpolarizability

Bo Li, Tiejun Xiao, Hujun Shen, Mingsen Deng and Feng Long Gu

Phys. Chem. Chem. Phys., 2022, 24, 21800
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Exploration of nonlinear optical enhancement in acceptor–π–donor indacenodithiophene based derivatives via structural variations: a DFT approach

Saba Abid, Muhammad Khalid, Muhammad Sagir, Muhammad Imran, Ataualpa A. C. Braga and Suvash Chandra Ojha

RSC Adv., 2023, 13, 28076
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DFT study of alkali and alkaline earth metal-doped benzocryptand with remarkable NLO properties

Nimra Maqsood, Areeba Asif, Khurshid Ayub, Javed Iqbal, Ashraf Y. Elnaggar, Gaber A. M. Mersal, Mohamed M. Ibrahim and Salah M. El-Bahy

RSC Adv., 2022, 12, 16029
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Adsorption and sensor performance of transition metal-decorated zirconium-doped silicon carbide nanotubes for NO2 gas application: a computational insight

Ismail O. Amodu, Faith A. Olaojotule, Miracle N. Ogbogu, Oluwatobi A. Olaiya, Innocent Benjamin, Adedapo S. Adeyinka and Hitler Louis

RSC Adv., 2024, 14, 5351
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Exploration of linear and third-order nonlinear optical properties for donor–π-linker–acceptor chromophores derived from ATT-2 based non-fullerene molecule

Muhammad Sagir, Kalsoom Mushtaq, Muhammad Khalid, Mashal Khan, Muhammad Bilal Tahir and Ataualpa A. C. Braga

RSC Adv., 2023, 13, 31855
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Theoretical designing of non-fullerene derived organic heterocyclic compounds with enhanced nonlinear optical amplitude: a DFT based prediction

Muhammad Khalid, Mashal Khan, Khalid Mahmood, Muhammad Arshad, Muhammad Imran, Ataualpa Albert Carmo Braga and Riaz Hussain

Sci Rep, 2022, 12
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Direct measurement of two-photon absorption and refraction properties of SZ2080TM-based resists at 515 nm: insights into 3D printing

Michalis Stavrou, Dimitra Ladika, Edvinas Skliutas, Vytautas Jukna, David Gray, Maria Farsari, Saulius Juodkazis and Mangirdas Malinauskas

Nanophotonics, 2025, 14, 2981
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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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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 Coumarin Derivative: Experimental and Computational Modeling for Dipole Moment Estimation and Thermal Sensing Application

Bi Bi Ayisha Mulla, Aravind R. Nesaragi, Mussuvir Pasha K. M, Ravindra R. Kamble and Ashok H. Sidarai

J Fluoresc, 2024, 34, 1719
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Structural tailoring via end-capped acceptors of thiophene-based C-shaped non-fullerene compounds with A-π-A backbone for the exploration of photovoltaic response

Iqra Shafiq, Uzma Shoukat, Muhammad Adnan Asghar, Muhammad Aslam, Tansir Ahamad, Sarfraz Ahmed, Saifullah Bullo and Suvash Chandra Ojha

Journal of Saudi Chemical Society, 2024, 28, 101799
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Influence of End-Capped Modifications in the Nonlinear Optical Amplitude of Nonfullerene-Based Chromophores with a D−π–A Architecture: A DFT/TDDFT Study

Muhammad Khalid, Maryam Zafar, Shabbir Hussain, Muhammad Adnan Asghar, Rasheed Ahmad Khera, Muhammad Imran, Frage Lhadi Abookleesh, Muhammad Yasir Akram and Aman Ullah

ACS Omega, 2022, 7, 23532
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Exploration of key electronic and optical nonlinearity properties of synthesized salicylaldehyde based compounds via quantum chemical approach

Rifat Jawaria, Farwa Fareed, Iqra Shafiq, Umme Hani, Noreen Khalid, Muhammad Imran and Nadeem Raza

Opt Quant Electron, 2023, 55
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Computational study of non-linear optical and electrical properties of 1,3-dinitropyrene

Shradha Lakhera, Meenakshi Rana, Kamal Devlal and Vivek Dhuliya

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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Synthesized thiazole-based hydrazides and their spectral characterization along with biological studies: Promising quantum chemical insights

Muhammad Haroon, Tashfeen Akhtar, Muhammad Khalid, Syeda Saniya Zahra, Ihsan-ul Haq, Mohammed A. Assiri, Muhammad Imran and Ataualpa A.C. Braga

Journal of Molecular Structure, 2022, 1270, 133923
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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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Synthesis, crystal structure, Hirshfeld surface, DFT and docking studies of 4-[(5‑hydroxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)(phenyl)methyl]-5-methyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one

Ramachandran Rajamanickam, Senthan Sivakolunthu and Jayanthi Sampathkumar

Journal of Molecular Structure, 2022, 1252, 132170
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Enhancing the photovoltaic properties of phenothiazine-based chromophores via structural integration of selenophene analogues

Iqra Shafiq, Saadia Haq, Mashal Khan, Norah Alhokbany, Rabia Baby and Sarfraz Ahmed

Computational and Theoretical Chemistry, 2024, 1241, 114866
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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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Simultaneous Achievement of Enhanced Nonlinear Optical Absorption and Nonlinear Refraction in Highly Crystalline 2D Covalent Organic Frameworks Ultrathin Films

Tianyang Dong, Xingyuan Wen, Junyi Li, Xingzhi Wu, Chong Wang, Wenfa Zhou, Lingmin Yu, Yinglin Song, Chunru Wang, Li Jiang and Chunli Bai

Advanced Science, 2025, 12
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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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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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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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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
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Enhanced non-linear optical response of alkali metal-doped nitrogenated holey graphene (C2N)

Wisha Akram, Emaan Nadeem, Khurshid Ayub, Javed Iqbal, M.S. Al-Buriahi, Sultan Alomairy, Khadijah Mohammedsaleh Katubi and Awad A. Ibraheem

Journal of Molecular Structure, 2022, 1267, 133580
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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

Hydrogen storage capacity of Al, Ca, Mg, Ni, and Zn decorated phosphorus-doped graphene: Insight from theoretical calculations

Immaculata J. Ikot, Praise O. Olagoke, Hitler Louis, Destiny E. Charlie, Thomas O. Magu and Aniekan E. Owen

International Journal of Hydrogen Energy, 2023, 48, 13362
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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
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Synthesis and in vitro evaluation of tetrahydropyridines as potential CDK2 and DprE1 inhibitors

Pravin R. Kharade, Uttam B. Chougale, Dipak S. Gaikwad, Satish S. Kadam, Kiran N. Patil, Sanket S. Rathod, Prafulla B. Choudhari and Savita S. Desai

Res Chem Intermed, 2024, 50, 1777
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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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Impact of extended π-conjugated acceptor moieties on non-linear optical behavior in polar medium for designed 4,4-dimethyl-4H-indeno[1,2-b] thiophene based materials

Muhammad Khalid, Gang Wu, Areeha Umber, Mashal Khan, Ataualpa A.C. Braga, Norah Alhokbany and Suvash Chandra Ojha

Journal of Molecular Liquids, 2024, 401, 124608
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Exploring the influence of fused heterocyclic donor moieties on optical nonlinearity of styrylthiophene based chromophores: A DFT study

Saadia Haq, Muhammad Adnan Asghar, Iqra Shafiq, Musab Saeed, Wajeeha Anwer, Muhammad Haroon and Rajeh Alotaibi

Computational and Theoretical Chemistry, 2024, 1240, 114788
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Exploration of nonlinear optical enhancement and interesting optical behavior with pyrene moiety as the conjugated donor and efficient modification in acceptor moieties

Muhammad Khalid, Muhammad Usman Khan, Nimra Azhar, Muhammad Nadeem Arshad, Abdullah M. Asiri, Ataualpa Albert Carmo Braga and Muhammad Nadeem Akhtar

Opt Quant Electron, 2022, 54
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Molecular electronic structure and optical properties of benzo[imidazole]–benzo[thiazole] coupled derivatives using DFT and TD-DFT probe

Reshad Bushra Ahmed, Abreham Dinku Yadete and Boobalan Maria Susai

Struct Chem, 2025
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Rapid analysis of quinoxalines in feeds by a fluorescence sensor based on tetraphenylmethane porous organic framework membrane

Zhenyu Lu, Yanhui Zhong, Gongke Li and Yufei Hu

Sensors and Actuators B: Chemical, 2022, 356, 131350
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A theoretical approach towards designing of banana shaped non-fullerene chromophores using efficient acceptors moieties: exploration of their NLO response properties

Muhammad Khalid, Samran Naseer, Muhammad Suleman Tahir, Iqra shafiq, Khurram Shahzad Munawar, Sara Figueirêdo de Alcântara Morais and Ataualpa A. C. Braga

Opt Quant Electron, 2023, 55
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Design, synthesis, in silico ADME, DFT, molecular dynamics simulation, anti-tyrosinase, and antioxidant activity of some of the 3-hydroxypyridin-4-one hybrids in combination with acylhydrazone derivatives

Razieh Fazel, Bahareh Hassani, Fateme Zare, Habibollah Jokar Darzi, Mehdi Khoshneviszadeh, Alireza Poustforoosh, Marzieh Behrouz, Razieh Sabet and Hossein Sadeghpour

Journal of Biomolecular Structure and Dynamics, 2024, 42, 9518
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Spectroscopic and Quantum Chemical Computational Studies of Silica Nanocrystals Extracted from Rice Straw

Harpreet Kaur and Gagandeep Kaur

Silicon, 2022, 14, 6803
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Molecular Tailoring by Furan and Thiophene Heterocycles to Optimize Nonlinear Optical and Photovoltaic Efficiency

Shabbir Muhammad, Jannat Bibi, Bakhet A. Alqurashy, Saleh S. Alarfaji, Abul Kalam, Aijaz Rasool Chaudhry and Abdullah G. Al-Sehemi

Journal of Photochemistry and Photobiology A: Chemistry, 2025, 468, 116496
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Synthesis, characterization, and fluorescent sensing of a decadentate macrocyclic ligand: DFT, antioxidant, and antibacterial insights

Hassan Keypour, Molood Abdollahi-Moghadam, Mohammad Taher Rezaei, Mostafa Koolivand, Hamid Zeynali, Roya Karamian and Niloofar Biabani Hamedani

Results in Chemistry, 2025, 17, 102630
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Microwave-assisted synthesis, DFT theoretical study and biological activities evaluation of two phosphonylated m-toluidine derivatives

Ines Haddadi, Abdelkader Hellal, Imene Kirouani, Houdheifa Layaida and Chawki Bensouici

Journal of Molecular Structure, 2022, 1251, 131948
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Investigation of the Optical Properties of a Novel Class of Quinoline Derivatives and Their Random Laser Properties Using ZnO Nanoparticles

Abdulrahman I. Almansour, Natarajan Arumugam, Saradh Prasad, Raju Suresh Kumar, Mohamad S. Alsalhi, Manal Fahad Alkaltham and Haya bint Abdulaziz Al-Tamimi

Molecules, 2021, 27, 145
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Deciphering the Role of Alkali Metals (Li, Na, K) Doping for Triggering Nonlinear Optical (NLO) Properties of T-Graphene Quantum Dots: Toward the Development of Giant NLO Response Materials

Saadia Sarwar, Junaid Yaqoob, Muhammad Usman Khan, Riaz Hussain, Sobia Zulfiqar, Abida Anwar, Mohammed A. Assiri, Muhammad Imran, Mohamed M. Ibrahim, Gaber A. M. Mersal and Ashraf Y. Elnaggar

ACS Omega, 2022, 7, 24396
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Outstanding NLO response of K3O@thia[n]circulenes; a DFT and molecular dynamics perspective

Naveen Kosar and Tariq Mahmood

Phys. Scr., 2023, 98, 105249
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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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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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Synthesis, spectroscopic characterization, density functional theory study, antimicrobial and antioxidant activities of curcumin and alanine-curcumin Schiff base

Houdheifa Layaida, Abdelkader Hellal, Nadjib Chafai, Ines Haddadi, Kirouani Imene, Bouchama Anis, ElKolli Mouna, Chawki Bensouici, Widad Sobhi, Ayoub Attoui and Adjissi Lilia

Journal of Biomolecular Structure and Dynamics, 2023, 41, 7551
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Design and supramolecular architecture of stepped molecular aggregation in monochloroacetate salt of 2-aminopyridine: Its bacterial and cancer inhibitory properties

Vadivel Siva, Anbazhagan Murugan, Abdul Samad Shameem, Mohan Uma Priya, Subramanian Thangarasu, Shunmuganarayanan Athimoolam and Sultan Asath Bahadur

Journal of Molecular Structure, 2022, 1250, 131888
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Synthesis and nonlinear optical properties of polyurethane composites containing a pyrene derivative

Lijun Gao, Liuyang Li, Bin Li, Haoyue Yi, Liming Zhou, Xiongwei Qu and Shaoming Fang

Appl. Opt., 2023, 62, 2493
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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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Photoisomerization Dynamics of 2-[(E)-(4-fluorophenyl)diazenyl]- 1H-imidazole: A Theoretical and Experimental Insight

Athira Maria John, Sebin Sebastian Xavier, Cyril Benny, Reji Philip and Sreeja Puthanveetil Balakrishnan

J. Comput. Biophys. Chem., 2025, 24, 521
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Theoretical Perspective toward Designing of 5-Methylbenzo [1,2-b:3,4-b′:6,5-b″] trithiophene-Based Nonlinear Optical Compounds with Extended Acceptors

Iqra Shafiq, Ayesha Mustafa, Romaisa Zahid, Rabia Baby, Sarfraz Ahmed, Muhammad Adnan Asghar, Tansir Ahamad, Manawwer Alam, Ataualpa A. C. Braga and Suvash Chandra Ojha

ACS Omega, 2023, 8, 39288
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Exploration of second and third order nonlinear optical properties for theoretical framework of organic D–π–D–π–A type compounds

Muhammad Khalid, Muhammad Usman Khan, Riaz Hussain, Shabana Irshad, Bakhat Ali, Ataualpa Albert Carmo Braga, Muhammad Imran and Amjad Hussain

Opt Quant Electron, 2021, 53
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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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Tuning nonlinear optical properties of tetracyclopentatetraphenylnene by superhalogens doping: Quantum chemical perspective of novel NLO materials for modern optoelectronic applications

Azka Asif, Muhammad Usman Khan, Junaid Yaqoob, Ghulam Mustafa, Saeed Ahmed, Norah Alhokbany, Zunaira Shafiq and Muhammad Ramzan Saeed Ashraf Janjua

Materials Science and Engineering: B, 2023, 297, 116763
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Density Functional Theoretical Computational Studies on 3-Methyl 2-Vinyl Pyridinium Phosphate

N. Kanagathara, V. J. Thanigaiarasu, V. Sabari, S. Elangovan and Sefer Bora Lisesivdin

Advances in Condensed Matter Physics, 2022, 2022, 1
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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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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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Facile Synthesis of the Shape‐Persistent 4‐Hydroxybenzaldehyde Based Macrocycles and Exploration of their Key Electronic Properties: An Experimental and DFT Approach

Mumtaz Ali, Abdul Latif, Saeeda Bibi, Sardar Ali, Akbar Ali, Manzoor Ahmad, Rashid Ahmad, Adnan Ali Khan, Ajmal Khan, Alany Ingrid Ribeiro, Ahmed Al‐Harrasi and Umar Farooq

ChemistrySelect, 2022, 7
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Exploring the optical properties of novel N-benzylated thiazoles based chromophores: Spectroscopic insights and computational analysis

Hasnain Mehmood, Muhammad Haroon, Tashfeen Akhtar, Sadia Jamal, Muhammad Nadeem Akhtar, Muhammad Usman Khan and Norah Alhokbany

Synthetic Metals, 2024, 307, 117701
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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
DOI: 10.1021/acsomega.3c07596

A Comparative Density Functional Theory Study of Hydrogen Storage in Cellulose and Chitosan Functionalized by Transition Metals (Ti, Mg, and Nb)

Omar Faye, Jerzy A. Szpunar and Ubong Eduok

Materials, 2022, 15, 7573
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Exploration of selenophene analogue and different acceptor influence on photovoltaic properties of pyrrole-4,6(5-H)-dione based chromophores via quantum chemical investigations

Muhammad Khalid, Fatima Tayyab, Muhammad Adeel, Nayab Tahir, Ataualpa A. C. Braga and Khalid Abdullah Alrashidi

Sci Rep, 2025, 15
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A Quantum Chemical Study on the Enormously Large Nonlinear Optical Response of Doped Endohedral Superalkali Na2F and Superhalogens MF4 (M = B, Al) with CNT (C56H16) Cage

Vijay Singh, Paul Mathias Masanja, Apoorva Dwivedi, Ashutosh Tiwari and Anoop Kumar Pandey

Macromolecular Symposia, 2024, 413
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Femtosecond nonlinear optical properties of polycyclic aromatic hydrocarbon-based Benzo[e]pyrene derivatives

Sudhanshu Kumar Nayak, Ranjith Kore, Md Soif Ahmed, Pankaj Verma, Rohini Vallavoju, Dipanjan Banerjee, Someshwar Pola, Venugopal Rao Soma, Prabhakar Chetti and Sai Santosh Kumar Raavi

Optical Materials, 2023, 137, 113603
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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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Fe and Au-codoping of molybdenum carbide (MoC) nanosheet for hydrogen adsorption

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Materials Science in Semiconductor Processing, 2023, 159, 107402
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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

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Vertical bridgman growth and multifaceted optical characterization of high-quality pyrene single crystals for nonlinear optical applications

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Materials Science and Engineering: B, 2025, 322, 118643
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D-π-A push-pull chromophores based on N,N-Diethylaniline as a donor for NLO applications: Effects of structural modification of π-linkers

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Journal of Molecular Structure, 2024, 1295, 136602
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Electrical, optical, and mechanical properties of modified Czochralski grown organic 4-nitrobenzaldehyde single crystal

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Journal of Physics and Chemistry of Solids, 2022, 169, 110839
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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

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Synthetic Metals, 2023, 297, 117410
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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

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Sci Rep, 2023, 13
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DFT insights into the nonlinear optical properties of azulene-stilbene dyads for photonics and optoelectronics

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Journal of Molecular Liquids, 2024, 414, 126053
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First Hyperpolarizabilities of Intramolecular Charge-Transfer Architectures Based on Acenaphthene Derivatives in Gas, Solution, and Solid States

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J. Phys. Chem. A, 2022, 126, 7432
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Amplifying the photovoltaic properties of azaBODIPY core based small molecules by terminal acceptors modification for high performance organic solar cells: A DFT approach

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Solar Energy, 2022, 233, 31
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Benzo‐bisimidazole based nanosheets having porphyrin like internal core with high second order nonlinear optical response: A theoretical perspective

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Int J of Quantum Chemistry, 2024, 124
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Evaluation of Electrical and Thermal Conductivity of Polymeric Wastes Doped with Activated Charcoal Produced from Doum Palm (Hyphane thebaica L.) Bark

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Synergistic engineering of end-capped acceptor and bridge on arylborane-arylamine macrocycles to boost the photovoltaic properties of organic solar cells

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Structure investigation, density functional theory, and biostudy of synthesized dihydrazone incorporating isatin moiety and its homo‐bimetallic complexes

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Applied Organom Chemis, 2021, 35
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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

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Sci Rep, 2021, 11
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First principle study of the optoelectronic properties of pyrazinamide drug

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Opt Quant Electron, 2023, 55
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Theoretical study of static and frequency-dependent nonlinear optical properties of 1-phenyl-2,5-di(thiophen-2-yl)-1H-pyrrole based D-π-A chromophores through π-linkers modifications: A gateway towards giant nonlinear optical compounds

Muhammad Usman Khan, Sehar Nadeem, Aliha Fatima, Junaid Yaqoob, Faheem Abbas, Hany W. Darwish and Muhammad Ramzan Saeed Ashraf Janjua

Materials Science and Engineering: B, 2024, 299, 116993
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Transmittal Effect Evaluation of Heterocyclic Rings on Nonlinear Optical Ambit of Benzotrithiophene-Based Push-Pull Driving Materials: a Theoretical Approach

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Polycyclic Aromatic Compounds, 2024, 44, 5338
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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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Synthesis and characterization of a single crystalline exocyclic double-bonded NLO active chalcone derivative: (2E) -2-(2,4,6-trimethoxybenzylidene) -3,4-dihydro-2H-naphthalene -1-one

D. Reuben Jonathan, S. Balasubramanian, S. Manivannan, Sivalingam Ramesh, J. Irshad Ahamed and N. Afsar

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Intrinsic electro-optical and thermodynamic properties of 4,4′-Bis(N-carbazolyl)-1,1′-biphenyl (CBP) as a potential candidate for nonlinear optical applications: a DFT investigation

Pierre Ferdinand Bissi Nyandou, Ali Raza Ayub, Patrick Noudem, Côme Damien Désiré Mveme, David Fouejio and Serge Sylvain Zekeng

Discov Appl Sci, 2025, 7
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Facile Synthesis of Diversely Functionalized Peptoids, Spectroscopic Characterization, and DFT-Based Nonlinear Optical Exploration

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ACS Omega, 2021, 6, 26016
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Synthesis and Nonlinear Optical Behavior of Thermally Stable Chromophores Based on 9,9-Dimethyl-9H-fluoren-2-amine: Improving Intrinsic Hyperpolarizability through Modulation of “Push–Pull”

Shivani, Akriti Mishra, Paramjit Kaur and Kamaljit Singh

ACS Omega, 2022, 7, 39045
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Design of new first and fifth generation OLED emitters by doping 12,12-dimethyl-7-phenyl-7,12-dihydrobenzo[a]acridine-3-carbonitrile (BACN): DFT study

Pierre Ferdinand Bissi Nyandou, Patrick Noudem, Côme Damien Désiré Mveme, David Fouejio and Serge Sylvain Zekeng

Synthetic Metals, 2025, 312, 117879
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Facile CeO2 Nanoparticles Catalysed the Synthesis of a Series of 2,4,5-Trisubstituted Imidazole Derivatives and their DFT Studies for NLO Application

Surendranaik Yashyanaik, Talavara Venkatesh and Jayachandu M.E.

LOC, 2025, 22, 642
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Tuning peripheral acceptors in pyran core functional materials to boost photovoltaic efficiency

Mashal Khan, Maria Zafar, Zafar Ullah, Iqra Shafiq, Saifullah Bullo, Tansir Ahamad and Ke Chen

Sci Rep, 2025, 15
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Designing of benzodithiophene (BDT) based non-fullerene small molecules with favorable optoelectronic properties for proficient organic solar cells

Alvina Rasool, Saba Zahid, Rao Aqil Shehzad, Muhammed Salim Akhter and Javed Iqbal

Computational and Theoretical Chemistry, 2021, 1203, 113359
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Designing Electron-Deficient Diketone Unit Based Non-Fused Ring Acceptors with Amplified Optoelectronic Features for Highly Efficient Organic Solar Cells: A DFT Study

Muhammad Usman Khan, Faiza Shafiq, Sanaa S. Al Abbad, Junaid Yaqoob, Riaz Hussain, Zainab H. A. Alsunaidi, Ghulam Mustafa and Shabbir Hussain

Molecules, 2023, 28, 3625
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Predicting benzodithiophene based donor materials with enhanced 19.09% PCE, open-circuit voltage and optoelectronic attributes for solar cell applications: Photochemical insights from DFT

Muhammad Usman Khan, Faiza Shafiq, Muhammad Ramzan Saeed Ashraf Janjua, Muhammad Khalid, Junaid Yaqoob, Muhammad Arshad, Saad M. Alshehri and Rais Ahmad Khan

Journal of Photochemistry and Photobiology A: Chemistry, 2024, 446, 115115
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DFT study of the intrinsic electronic, optical, NBO, transport, and thermodynamic properties of 12,12-dimethyl-7-phenyl-7,12-dihydrobenzo[a]acridine-3-carbonitrile (BACN)

P.F. Bissi Nyandou, P. Noudem, C.D.D. Mveme, D. Fouejio and S.S. Zekeng

Chinese Journal of Physics, 2024, 89, 1862
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Exploring the Binding Characteristics of Phosphomolybdic Acid with CH3X (X= F, Cl, and Br) via DFT Calculations

Mohsen Doust Mohammadi, Faheem Abbas, Hitler Louis, Zonish Zeb and Innocent Benjamin

J Clust Sci, 2024, 35, 1743
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Banana-Shaped Nonfullerene Acceptor Molecules for Highly Stable and Efficient Organic Solar Cells

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

Energy Fuels, 2021, 35, 11496
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Unraveling the NLO potential of isoquinoline functionalized chromophores via molecular modeling using DFT/TD-DFT approaches

Iqra Shafiq, Nadeem Raza, Saba Dildar and Saifullah Bullo

Sci Rep, 2025, 15
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The influence of selenophene π-linker on photovoltaic properties of pyrrole-4,6(5-H)-dione-based chromophores: A quantum chemical study

Iqra Shafiq, Muhammad Khalid, Mashal Khan, Muhammad Nadeem Akhtar, Ayesha Tariq, Saad M. Alshehri, Saifullah Bullo and Suvash Chandra Ojha

Journal of Industrial and Engineering Chemistry, 2024, 136, 589
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Design and Characterization of NLO Active [1,2,4]Triazolo[1,5‐a]pyridine‐Based D‐π‐A Molecules: Synthesis, Photophysical Properties, Thermal Stability, DFT Study, and Antimicrobial Activity

Sourav N. Devatkar, Praful S. Patil and Nagaiyan Sekar Nethi

ChemistrySelect, 2025, 10
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First-principle study of Cu-, Ag-, and Au-decorated Si-doped carbon quantum dots (Si@CQD) for CO2 gas sensing efficacies

Gideon A. Okon, Hitler Louis, Ededet A. Eno, Kelechi Chukwuemeka, Ernest C. Agwamba and Adedapo S. Adeyinka

J Mol Model, 2023, 29
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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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Quantum Chemical Exploration of A−π1–D1–π2–D2-Type Compounds for the Exploration of Chemical Reactivity, Optoelectronic, and Third-order Nonlinear Optical Properties

Ghulam Mustafa, Iqra Shafiq, Qurat-ul-ain Shaikh, Ayesha Mustafa, Romaisa Zahid, Faiz Rasool, Muhammad Adnan Asghar, Rabia Baby, Saad M. Alshehri and Muhammad Haroon

ACS Omega, 2023, 8, 22673
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