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RESEARCH PAPER · Journal of Molecular Liquids · 2023

DFT molecular simulations for static, dynamic and solvent-dependent nonlinear optical properties of triphenylamine-carbazole-based organic dyes with D-D-A framework

Muhammad Usman Khan, Sehar Nadeem, Aliha Fatima, Junaid Yaqoob, Muhammad Khalid, Faheem Abbas, Norah Saad Alhokbany, Muhammad Ramzan Saeed Ashraf Janjua

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DFT molecular simulations for static, dynamic and solvent-dependent nonlinear optical properties of triphenylamine-carbazole-based organic dyes with D-D-A frameworkOriginalComputational Evaluation of the Structural, Topological, and Solvent Effects on the Nonlinear Optical Properties of 1-Methylurea Butanedioic Acid Crystal4Impact of doping with organic dopants and mixed doping with alkali metals and organic dopants on the absorption, electronic, optoelectronic, thermodynamic and nonlinear optical properties of dibenzo[b,def]chrysene in gaseous media: DFT and TD-DFT studies3State-of-health estimation and thermal runaway gases adsorption correction for lithium-ion batteries: A DFT study15Quantum chemical modelling of non-fullerene donor and acceptor compounds for high performance organic photovoltaics and optoelectronics10Symmetry Breaking and Charge Delocalization as Key Drivers Toward Tuning Electronic, Static and Frequency-Dependent NLO Properties in Alkali Metal-Substituted [Mn; M =Li, Na, K; n =1–4] Tetracyclopentatetraphenylene Derivatives: A DFT Investigation for Electro-Optic Applications0Perfluorobiphenyl-Based Fluorescent Dyes and NLO-Phoric Systems: Unveiling Charge Transfer Dynamics and Nonlinear Optical Properties for Advanced Electro-Optic Applications3The effects of fluorine-substituted benzene rings in dimeric liquid crystal compounds: A DFT study3Electrochemical Impedance Spectroscopy Analysis and DFT Study of Fabricated DSSCs Used Carbazole‐Based Dyes4Metal–organic frameworks (MOFs) for nonlinear optical properties: design principles, DFT insights, and future directions for photonic applications1Quantum chemical exploration of central core modification and its influence on NLO properties, solvent effects and charge transfer dynamics1Exploring the frequency-dependent nonlinear optical response of push-pull configured thianthrene-based chromophores: DFT/TD-DFT approach0Dielectric-Driven Modulation of Electronic Structure, Optical Absorption, and Vibrational Force Constants in 2A3M5NP: A DFT and TD-DFT Investigation0

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  1. Computational Evaluation of the Structural, Topological, and Solvent Effects on the Nonlinear Optical Properties of 1-Methylurea Butanedioic Acid Crystal

    Journal of Chemistry · 2024-05-11

    Stanley Numbonui Tasheh, Nyiang Kennet Nkungli, Charly Tedjeuguim Tsapi, Dodo Lydie Ajifack, Julius Numbonui Ghogomu

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  2. Impact of doping with organic dopants and mixed doping with alkali metals and organic dopants on the absorption, electronic, optoelectronic, thermodynamic and nonlinear optical properties of dibenzo[b,def]chrysene in gaseous media: DFT and TD-DFT studies

    Journal of Molecular Modeling · 2024-07-02

    Charles Douglas Ribouem A Bessong, Martin Thierry Ottou Abe, Zounedou Ntieche, Patrick Noudem, Jean Baptiste Fankam Fankam, J.M.B. Ndjaka

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  3. State-of-health estimation and thermal runaway gases adsorption correction for lithium-ion batteries: A DFT study

    Colloids and Surfaces A Physicochemical and Engineering Aspects · 2024-09-27

    Jinjie Wang, Jinjie Wang, Zhiyu Chen, Peng Wang, Peng Wang, Yuan Zhang, Lijun Yang, Ping Wang, Ping Wang, Lu‐Qi Tao

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

    Journal of Solid State Chemistry · 2024-12-12

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

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  5. Symmetry Breaking and Charge Delocalization as Key Drivers Toward Tuning Electronic, Static and Frequency-Dependent NLO Properties in Alkali Metal-Substituted [Mn; M =Li, Na, K; n =1–4] Tetracyclopentatetraphenylene Derivatives: A DFT Investigation for Electro-Optic Applications

    Journal of Computational Biophysics and Chemistry · 2025-05-21

    Muhammad Usman Khan, Abida Anwar, Riaz Hussain, Junaid Yaqoob, Munazza Idrees, Mohamed A. El‐Tayeb, Mahmoud A. A. Ibrahim

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  6. Perfluorobiphenyl-Based Fluorescent Dyes and NLO-Phoric Systems: Unveiling Charge Transfer Dynamics and Nonlinear Optical Properties for Advanced Electro-Optic Applications

    Journal of Computational Biophysics and Chemistry · 2025-06-12

    Nora Hamad Al‐Shaalan, Muhammad Usman Khan, Muhammad Ramzan Saeed Ashraf Janjua, Abida Anwar, Junaid Yaqoob, Sehar Nadeem, Mohammed A. Amin

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  7. The effects of fluorine-substituted benzene rings in dimeric liquid crystal compounds: A DFT study

    Journal of Molecular Liquids · 2025-08-25

    Ranjeet Vishwakarma, Manoj Vishwakarma, Kritika Garg, Corrie T. Imrie, Debanjan Bhattacharjee

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  8. Electrochemical Impedance Spectroscopy Analysis and DFT Study of Fabricated DSSCs Used Carbazole‐Based Dyes

    ChemistrySelect · 2025-10-28

    Yağmur Dumlu, Kamuran Görgün, Anas A. A. Abofoul, Evrim Hür

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  9. Metal–organic frameworks (MOFs) for nonlinear optical properties: design principles, DFT insights, and future directions for photonic applications

    RSC Advances · 2026-01-01

    Sehar Nadeem, Muhammad Usman Khan

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  10. Quantum chemical exploration of central core modification and its influence on NLO properties, solvent effects and charge transfer dynamics

    Structural Chemistry · 2026-02-09

    Muhammad Ali, Sana Fatima, Muhammad Aslam, Mehwish Haq Nawaz, Azhar Iqbal, Amna Razzaq

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  11. Exploring the frequency-dependent nonlinear optical response of push-pull configured thianthrene-based chromophores: DFT/TD-DFT approach

    Arabian Journal of Chemistry · 2026-03-20

    Muhammad Adnan Asghar, Sadia Jamal, Iqra Yasmeen, Khansa Gull, Muhammad Imran, Ke Chen

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  12. Dielectric-Driven Modulation of Electronic Structure, Optical Absorption, and Vibrational Force Constants in 2A3M5NP: A DFT and TD-DFT Investigation

    Al-Noor Journal of Engineering Management and Computer Science · 2026-07-18

    Zainab Kalfah Mansi

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