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RESEARCH PAPER · ACS Omega · 2023

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, Muhammad Haroon

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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 PropertiesOriginalExploration of nonlinear optical enhancement in acceptor–π–donor indacenodithiophene based derivatives via structural variations: a DFT approach31Exploring promising photovoltaic properties of dithiophene-based non-fullerene chromophores for efficient organic solar cells: A DFT approach2Photovoltaic response promoted via intramolecular charge transfer in pyrazoline-based small molecular acceptors: Efficient organic solar cells6Influence of acceptors on the optical nonlinearity of 5 H -4-oxa-1,6,9-trithia-cyclopenta[ b ]-as-indacene-based chromophores with a push–pull assembly: a DFT approach25Exploration of nonlinear optical properties of 4-methyl-4H-1,2,4-triazol-3-yl)thio)-N-phenylpropanamide based derivatives: experimental and DFT approach38Theoretical Expedition for Enhancing Photovoltaic Performance: DFT Investigation of Benzo[ c ][1,2,5] thiadiazole-Based Scaffolds for Organic Solar Cells7Synthesis and in vitro evaluation of tetrahydropyridines as potential CDK2 and DprE1 inhibitors10Improved the optical nonlinearity of carbazole based chromophores via molecular engineering: A DFT approach8Impact 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 materials23Exploaration of the influence of end-capped structural modification on photovoltaic properties of selenopheno-thiophene core based non-fullerene chromophores: A DFT study1Exploring the optical properties of novel N-benzylated thiazoles based chromophores: Spectroscopic insights and computational analysis7Computational insights into the static, solvent and frequency-dependent nonlinear optical properties of head-to-tail novel non-fullerene compounds for modern electro-optic applications4Remarkable enhancement of the nonlinear optical behavior towards asymmetric substituted D–π–A dithiophene–based compounds5Computational modeling and molecular dynamics studies of methyl sulfonyl acetate derivatives as potent SmTGR inhibitors: insights into binding interactions5Unveiling peripheral symmetric acceptors coupling with tetrathienylbenzene core to promote electron transfer dynamics in organic photovoltaics18Structural modulation of methyl 4-(2,11-diisopropylbenzopentaphen-5-yl based chromophore with B12N12 nano cage for enhancing the NLO Properties: A DFT study0Exploring the potential of quinacridone-porphyrin-based materials for nitrogen oxides sensing: quantum chemical design, mechanism and future prospects3Theoretical study of star shaped benzotriindole based variant non-fullerene acceptors for efficient organic solar cells1Ultrafast Optical Kerr Nonlinearity in LaPO 4 /g-C 3 N 4 Heterojunctions for Optical Power Limiting Applications8Extrusion of carbon with SON in heterocycles for enhanced static and dynamic hyperpolarizabilities and light harvesting efficiencies22Molecular engineering with benzothiophene based bracing units to improve the photovoltaic properties of the naphthalene core based chromophores2Green synthesis of α-aminophosphonates: from hydrogen-bonded Janus dimers to pharmaceutical potential2Molecular Docking, DFT, ADMET, and PASS-based Evaluations of Methyl β-DGalactopyranoside Derivatives as Yellow Fever Virus Inhibitors0Systematic designing of efficient dipolar tetrasubstituted pyrene-based chromophores to tune the frequency dependent nonlinear optical response: A DFT/TD-DFT approach0Bridging the gap between heterocyclic rings and pyrene-based chromophores for optoelectronic applications0Electronic structure and reactivity descriptors of BN-doped naphthalimide–carbazole bipolar OLED emitters: a DFT/TD-DFT study0Enhancing Third‐Harmonic Generation via Broadband Plasmonic Nanocavity0

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  1. Exploration of nonlinear optical enhancement in acceptor–π–donor indacenodithiophene based derivatives via structural variations: a DFT approach

    RSC Advances · 2023-01-01

    Saba Abid, Muhammad Khalid, Muhammad Sagir, Muhammad Imran, Ataualpa Albert Carmo Braga, Suvash Chandra Ojha

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  2. Exploring promising photovoltaic properties of dithiophene-based non-fullerene chromophores for efficient organic solar cells: A DFT approach

    Synthetic Metals · 2023-09-11

    Iqra Shafiq, Muhammad Khalid, Nadeem Raza, Ataualpa Albert Carmo Braga, Mohamed Khairy, Muhammad Adnan Asghar

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

    Arabian Journal of Chemistry · 2023-09-19

    Muhammad Khalid, Ayesha Mustafa, Sarfraz Ahmed, Muhammad Adnan Asghar, Tansir Ahamad, Ataualpa Albert Carmo Braga, Suvash Chandra Ojha

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

    RSC Advances · 2024-01-01

    Muhammad Khalid, Shahzad Murtaza, Khansa Gull, Saba Abid, Muhammad Imran, Ataualpa Albert Carmo Braga

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  5. Exploration of nonlinear optical properties of 4-methyl-4H-1,2,4-triazol-3-yl)thio)-N-phenylpropanamide based derivatives: experimental and DFT approach

    Scientific Reports · 2024-02-01

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

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  6. Theoretical Expedition for Enhancing Photovoltaic Performance: DFT Investigation of Benzo[ c ][1,2,5] thiadiazole-Based Scaffolds for Organic Solar Cells

    Industrial & Engineering Chemistry Research · 2024-02-01

    Muhammad Khalid, Muhammad Sagir, Muhammad Zahid, Sara Figueirêdo de Alcântara Morais, Muhammad Saqib, Sami Ullah, Khurram Shahzad Munawar, Ataualpa Albert Carmo Braga, Mohammed Ali Assiri

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  7. Synthesis and in vitro evaluation of tetrahydropyridines as potential CDK2 and DprE1 inhibitors

    Research on Chemical Intermediates · 2024-02-12

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

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  8. Improved the optical nonlinearity of carbazole based chromophores via molecular engineering: A DFT approach

    Arabian Journal of Chemistry · 2024-03-27

    Muhammad Khalid, Sidra Yasmeen, Sarfraz Ahmed, Muhammad Adnan Asghar, Muhammad Imran, Ataualpa Albert Carmo Braga, Suvash Chandra Ojha

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  9. 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

    Journal of Molecular Liquids · 2024-04-04

    Muhammad Khalid, Gang Wu, Areeha Umber, Mashal Khan, Ataualpa Albert Carmo Braga, Norah Saad Alhokbany, Suvash Chandra Ojha

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  10. Exploaration of the influence of end-capped structural modification on photovoltaic properties of selenopheno-thiophene core based non-fullerene chromophores: A DFT study

    Synthetic Metals · 2024-04-16

    Muhammad Sagir, Muhammad Saqib, Muhammad Bilal Tahir, Shabbir Hussain, Laiba Javed, Uzma Shoukat, Muhammad Khalid, Ataualpa Albert Carmo Braga, Sami Ullah, Mohammed Ali Assiri

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  11. Exploring the optical properties of novel N-benzylated thiazoles based chromophores: Spectroscopic insights and computational analysis

    Synthetic Metals · 2024-07-20

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

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  12. Computational insights into the static, solvent and frequency-dependent nonlinear optical properties of head-to-tail novel non-fullerene compounds for modern electro-optic applications

    Computational and Theoretical Chemistry · 2024-07-23

    Maha Moteb Alotaibi

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  13. Remarkable enhancement of the nonlinear optical behavior towards asymmetric substituted D–π–A dithiophene–based compounds

    Journal of Molecular Modeling · 2024-07-27

    Saadia Haq, Areej Tariq, Salma Naz, Saba Abid, Muhammad Nadeem Akhtar, Saifullah Bullo, Norah Saad Alhokbany, Sarfraz Ahmed

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  14. Computational modeling and molecular dynamics studies of methyl sulfonyl acetate derivatives as potent SmTGR inhibitors: insights into binding interactions

    Molecular Simulation · 2024-09-05

    Saudatu Chinade Ja’afaru, Adamu Uzairu, Vipin Kumar Mishra, Muhammad Sani Sallau, Muhammad Tukur Ibrahim, Amit Dubey

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  15. Unveiling peripheral symmetric acceptors coupling with tetrathienylbenzene core to promote electron transfer dynamics in organic photovoltaics

    Scientific Reports · 2024-09-11

    Muhammad Khalid, Aiman Jabbar, Shahzad Murtaza, Muhammad Arshad, Ataualpa Albert Carmo Braga, Tansir Ahamad

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  16. Structural modulation of methyl 4-(2,11-diisopropylbenzopentaphen-5-yl based chromophore with B12N12 nano cage for enhancing the NLO Properties: A DFT study

    Computational and Theoretical Chemistry · 2024-09-20

    Iqra Shafiq, Romaisa Zahid, Misbah Azhar, Muhammad Haroon, Tansir Ahamad, Saifullah Bullo, Rajeh Alotaibi

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  17. Exploring the potential of quinacridone-porphyrin-based materials for nitrogen oxides sensing: quantum chemical design, mechanism and future prospects

    Adsorption · 2024-09-21

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

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  18. Theoretical study of star shaped benzotriindole based variant non-fullerene acceptors for efficient organic solar cells

    Optical and Quantum Electronics · 2024-10-26

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

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  19. Ultrafast Optical Kerr Nonlinearity in LaPO 4 /g-C 3 N 4 Heterojunctions for Optical Power Limiting Applications

    ACS Applied Optical Materials · 2024-12-19

    Vijayakumar Balakrishnan, K. Mani Rahulan, R. Annie Sujatha, T.C. Sabari Girisun, S. Venugopal Rao, N. Angeline Little Flower

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  20. Extrusion of carbon with SON in heterocycles for enhanced static and dynamic hyperpolarizabilities and light harvesting efficiencies

    Chemical Physics · 2025-04-26

    Farah Tayyaba Khan, Muhammad Ibrahim, Afifa Yousuf, Muhammad Arif Ali

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  21. Molecular engineering with benzothiophene based bracing units to improve the photovoltaic properties of the naphthalene core based chromophores

    Scientific Reports · 2025-07-24

    Muhammad Adnan Asghar, Iqra Shafiq, Sadia Jamal, Khalid Abdullah Alrashidi, Ke Chen

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  22. Green synthesis of α-aminophosphonates: from hydrogen-bonded Janus dimers to pharmaceutical potential

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    Rawda Kholany, Alaa Alddin Mardini, Ksenia S. Shakirova, Daut R. Islamov, Alexander Vladimirovich Gerasimov, Alexander E. Klimovitskii, Alena A. Vavilova, Olga A. Mostovaya, Asiya F. Gazizova, Ivan I. Stoikov

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  23. Molecular Docking, DFT, ADMET, and PASS-based Evaluations of Methyl β-DGalactopyranoside Derivatives as Yellow Fever Virus Inhibitors

    Analele Universităţii "Ovidius" Constanţa. Seria Chimie/"Ovidius" University Annals of Chemistry · 2026-01-01

    Kazi Jawad Hossain, Nazia Islam, Sarkar M. A. Kawsar

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  24. Systematic designing of efficient dipolar tetrasubstituted pyrene-based chromophores to tune the frequency dependent nonlinear optical response: A DFT/TD-DFT approach

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  25. Bridging the gap between heterocyclic rings and pyrene-based chromophores for optoelectronic applications

    Journal of Computational Electronics · 2026-08-01

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  26. Electronic structure and reactivity descriptors of BN-doped naphthalimide–carbazole bipolar OLED emitters: a DFT/TD-DFT study

    Chemical Papers · 2026-10-12

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  27. Enhancing Third‐Harmonic Generation via Broadband Plasmonic Nanocavity

    Advanced Optical Materials · 2026-10-13

    Chenyang Kong, Shaofeng Wang, Yueweiying Wang, Fanfan Lu, Yi Zhang, Ting Mei, Wending Zhang

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