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RESEARCH PAPER · RSC Advances · 2024

Synergistic charge-transfer dynamics of novel pyridoquinazolindone-containing triphenylamine-based push–pull chromophores: from structural optimization to performance metrics in photovoltaic solar cells and static, dynamic, solvent-dependent nonlinear optical response applications

Sehar Nadeem, Abida Anwar, Muhammad Usman Khan, Abrar U. Hassan, Khalid Abdullah Alrashidi

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Synergistic charge-transfer dynamics of novel pyridoquinazolindone-containing triphenylamine-based push–pull chromophores: from structural optimization to performance metrics in photovoltaic solar cells and static, dynamic, solvent-dependent nonlinear optical response applicationsOriginalA study on indolo[3,2,1- jk ]carbazole donor-based dye-sensitized solar cells and effects from addition of auxiliary donors8Experimental and theoretical studies on structural changes in the microtubule affinity-regulating kinase 4 (MARK4) protein induced by N-hetarenes: a new class of therapeutic candidates for Alzheimer’s disease1Unveiling charge transfer kinetics and static-dynamic nonlinear optical switching in 2-phenylthiophene push-pull chromophores: DFT-based theoretical modelling for enhanced harmonic generation and electro-optic applications4Screening thiophene based organic spacers for their low lying LUMO energies for photovoltaic dye materials: a Gaussian process ML based analysis3Stimuli-Responsive Reversible Band-Gap Engineering: Application of Oligo(p-phenylenevinylene) Derivatives for Visible-Light-Driven Photodetector Applications5DFT exploration of the solvent-dependent electronic and nonlinear optical properties of naphthyridine-stilbene dyads1TD-DFT investigation of small molecular donors for enhanced organic photovoltaics7Tuning the photophysical properties of triphenylamine pyrazine-based dyes: role of π-spacers in DSSCs with iodine and copper-based redox shuttle2Optical limiting and third-order nonlinear optical properties of a novel thiazole-based organic NLO material for optoelectronic applications: experimental and theoretical insights4In silico designing of indacene core based acceptor materials with promising optoelectronic properties0Quantum Chemical Modeling Approach Toward Phenothiazine‐Based DyeSensitized Solar Cells: Role of Tetracene and Pentacene π ‐Spacers in Photovoltaic and Electrochemical Performance1Solvent-Dependent Nonlinear Optical Response and Potential Mcl-1 Antagonist Activity of an Azo–Hydrazone Derivative: Experimental and Theoretical Studies0Study on Excited-State Dynamics of 4,4'-(phenylimino)dibenzaldehyde0Design and fluorescence-guided optimization of styryl-benzonitrile cytotoxic chromophores: DFT and molecular docking studies0Solvent-dependent nonlinear optical response and potential Mcl-1 antagonist activity of an azo–hydrazone derivative: Experimental and theoretical studies0Molecular-level DFT study of hydrocarbon adsorption on PTFE-functionalized Pt-doped C79 fullerene for oil–water interface applications0AIE-Active Triphenylamine Push–Pull Chromophores with Multistimuli-Chromism, Electrochemistry, and NLO Response1Benzothiadiazole as a strategic central core or a better terminal acceptor for enhanced nonlinear optical and photovoltaic properties0Dicyclobuta[a, d]benzene-acetylene-bridged Zn-porphyrin donor-π-acceptor dyes: a DFT study for enhanced charge transfer in DSSCs0Design, synthesis, theoretical investigation, and photovoltaic evaluation of pyrazine-based sensitizers for co-sensitized and tandem dye-sensitized solar cells with 12.92% power conversion efficiency0Quantum Chemical Tailoring of Donor–Acceptor Organic Nanomedicines for Nonlinear Optical Performance and Theragnostic Applications: Molecular Descriptors, In Silico, and Ab Initio Investigations0Linear vs bent carbazole isomers: Molecular-shape-dependent assessment of their linear and nonlinear optical properties across gaseous and solvated phases0Regioselective Counterion Association Governs Organohalogenochromism in Ferrocenyl Ionic Push-Pull Chromophores0

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  1. A study on indolo[3,2,1- jk ]carbazole donor-based dye-sensitized solar cells and effects from addition of auxiliary donors

    Physical Chemistry Chemical Physics · 2025-01-01

    Harkishan Dua, Debolina Paul, Utpal Sarkar

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  2. Experimental and theoretical studies on structural changes in the microtubule affinity-regulating kinase 4 (MARK4) protein induced by N-hetarenes: a new class of therapeutic candidates for Alzheimer’s disease

    Frontiers in Medicine · 2025-03-19

    Ashanul Haque, Khalaf M. Alenezi, Mohd. Saeed Maulana Abdul Rasheed, Md. Ataur Rahman, Saleha Anwar, Shahzaib Ahamad, Dinesh Kumar Gupta

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  3. Unveiling charge transfer kinetics and static-dynamic nonlinear optical switching in 2-phenylthiophene push-pull chromophores: DFT-based theoretical modelling for enhanced harmonic generation and electro-optic applications

    Journal of Molecular Graphics and Modelling · 2025-04-26

    Sehar Nadeem, Abida Anwar, Muhammad Usman Khan, Munazza Idrees, Mohamed A. El‐Tayeb, Mahmoud A. A. Ibrahim

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  4. Screening thiophene based organic spacers for their low lying LUMO energies for photovoltaic dye materials: a Gaussian process ML based analysis

    Journal of Sulfur Chemistry · 2025-04-30

    Azal S. Waheeb, Shaimaa Hassan Mallah, Duha M. Hasan, Afaf Murtadha Kadhum, Hussein Ali Kadhim Kyhoiesh, Ashraf Y. Elnaggar, Islam H. El Azab, M.H.H. Mahmoud

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  5. Stimuli-Responsive Reversible Band-Gap Engineering: Application of Oligo(p-phenylenevinylene) Derivatives for Visible-Light-Driven Photodetector Applications

    ACS Applied Electronic Materials · 2025-07-03

    Harshal V. Barkale, Aditya Narayn, Gowtham Polumati, Parikshit Sahatiya, Nilanjan Dey

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  6. DFT exploration of the solvent-dependent electronic and nonlinear optical properties of naphthyridine-stilbene dyads

    Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy · 2025-07-29

    P K Dhanya, Navjot Kaur, Renjith Raveendran Pillai

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  7. TD-DFT investigation of small molecular donors for enhanced organic photovoltaics

    Optical and Quantum Electronics · 2025-09-22

    A. Arunkumar, Xue‐Hai Ju, Adeel Mubarık

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  8. Tuning the photophysical properties of triphenylamine pyrazine-based dyes: role of π-spacers in DSSCs with iodine and copper-based redox shuttle

    Journal of Molecular Modeling · 2025-09-30

    Asha, Sumit Sahil Malhotra, Sunita Srivastava, Manoj Kumar Gangwar, Ranjan K. Mohapatra, Manoj Kumar Gupta, Azaj Ansari

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  9. Optical limiting and third-order nonlinear optical properties of a novel thiazole-based organic NLO material for optoelectronic applications: experimental and theoretical insights

    Journal of Materials Science Materials in Electronics · 2025-10-01

    Keerthikumara Venkatesha, H. Keshav Kumar, M. Vindu Vahini, H. M. Bhanu Prakash, N.R. Bhavya, Samyukta Ram Mohan, Tejaswi Ashok Hegde, Madegowda Mahendra

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  10. In silico designing of indacene core based acceptor materials with promising optoelectronic properties

    Computational and Theoretical Chemistry · 2025-10-30

    Ayesha Khanum, Fatiqa Zafar, Asifa Rani, Waseeq-ul-Islam Zafar, Riaz Hussain, Muhammad Ijaz, Javed Iqbal M, Muhammad Adnan

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  11. Quantum Chemical Modeling Approach Toward Phenothiazine‐Based DyeSensitized Solar Cells: Role of Tetracene and Pentacene π ‐Spacers in Photovoltaic and Electrochemical Performance

    Energy Technology · 2025-11-19

    Asha, Sumit Sahil Malhotra, Abdullah Saad Alsubaie, Susheel, Manoj K. Gupta, Azaj Ansari

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  12. Solvent-Dependent Nonlinear Optical Response and Potential Mcl-1 Antagonist Activity of an Azo–Hydrazone Derivative: Experimental and Theoretical Studies

    SSRN Electronic Journal · 2026-01-01

    Md. Abdur Rakib, Billal Hossain, Jenia Afrin Tanni, Md. Shohag Hossain, Md.Shakirul Hasan Sium, Shahriar Tushar, Md. Tanvir Anjum, Shofiur Rahman, M. Shahed Zaman, Md. Islam, Md. Rabiul Karim

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  13. Study on Excited-State Dynamics of 4,4'-(phenylimino)dibenzaldehyde

    Acta Physica Sinica · 2026-01-01

    LI Zhenzhen, ZHANG Xu, WANG Jilong, 张颂 ZHANG Song, CHENG Yuan, LI Duoduo, WEI Zhengrong

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  14. Design and fluorescence-guided optimization of styryl-benzonitrile cytotoxic chromophores: DFT and molecular docking studies

    Journal of Molecular Structure · 2026-03-07

    Sitah Almotiry, Hatun H. Alsharief

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  15. Solvent-dependent nonlinear optical response and potential Mcl-1 antagonist activity of an azo–hydrazone derivative: Experimental and theoretical studies

    Journal of Molecular Structure · 2026-04-17

    Md. Abdur Rakib, Billal Hossain, Jenia Afrin Tanni, Md. Shohag Hossain, Md.Shakirul Hasan Sium, Shahriar Tushar, Md. Tanvir Anjum, Shofiur Rahman, M. Shahed Zaman, Md. Badrul Islam, Md. Rabiul Karim

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  16. Molecular-level DFT study of hydrocarbon adsorption on PTFE-functionalized Pt-doped C79 fullerene for oil–water interface applications

    Computational and Theoretical Chemistry · 2026-05-25

    Bassey E. Inah, Stanley J. Oduma, Chinyere A. Ayama, Daniel C. Ottah, Friday O. Izachi, Ayi A. Ayi

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  17. AIE-Active Triphenylamine Push–Pull Chromophores with Multistimuli-Chromism, Electrochemistry, and NLO Response

    ACS Omega · 2026-06-12

    Pawan Kumar

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  18. Benzothiadiazole as a strategic central core or a better terminal acceptor for enhanced nonlinear optical and photovoltaic properties

    Journal of Molecular Graphics and Modelling · 2026-07-20

    Shabbir Muhammad, Adan Ahmad, Kainat Maryam, Shafiq ur-Rehman, Saleh S. Alarfaji, Abdullah Godran Al-Sehemi, Aijaz Rasool Chaudhry

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  19. Dicyclobuta[a, d]benzene-acetylene-bridged Zn-porphyrin donor-π-acceptor dyes: a DFT study for enhanced charge transfer in DSSCs

    Interactions · 2026-08-04

    Barsha Pal, Utpal Sarkar

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  20. Design, synthesis, theoretical investigation, and photovoltaic evaluation of pyrazine-based sensitizers for co-sensitized and tandem dye-sensitized solar cells with 12.92% power conversion efficiency

    Journal of Photochemistry and Photobiology A Chemistry · 2026-08-10

    Mohamed Ramadan Elmorsy, Sara H. Yousef, Ehab Abdel‐Latif, Nashwa M. El‐Metwaly, Safa A. Badawy

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  21. Quantum Chemical Tailoring of Donor–Acceptor Organic Nanomedicines for Nonlinear Optical Performance and Theragnostic Applications: Molecular Descriptors, In Silico, and Ab Initio Investigations

    International Journal of Molecular Sciences · 2026-08-20

    Sehar Nadeem, Muhammad Usman Khan, Łukasz Szeleszczuk, Dariusz Maciej Pisklak, Marcin Gackowski, Salah Knani, Nadia Ayari

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  22. Linear vs bent carbazole isomers: Molecular-shape-dependent assessment of their linear and nonlinear optical properties across gaseous and solvated phases

    Chemical Physics · 2026-09-16

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  23. Regioselective Counterion Association Governs Organohalogenochromism in Ferrocenyl Ionic Push-Pull Chromophores

    The Journal of Physical Chemistry B · 2026-09-29

    Ignacio Aburto, Raúl Mera‐Adasme, Fabián Martínez‐Gómez, Carolina Aliaga, Moisés Domínguez

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