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RESEARCH PAPER · Polycyclic aromatic compounds · 2023

Impact of π-Linkers Modifications on Tuning Nonlinear Optical Amplitudes of Pyridoquinazolinone-Based Aromatic Dyes: A Rational Entry to Novel D-π-A NLO Materials

Muhammad Usman Khan, Aliha Fatima, Sehar Nadeem, Faheem Abbas, Tansir Ahamad

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Impact of π-Linkers Modifications on Tuning Nonlinear Optical Amplitudes of Pyridoquinazolinone-Based Aromatic Dyes: A Rational Entry to Novel D-π-A NLO MaterialsOriginalComparative analyses of Nonlinear Optical (NLO) properties, structural characterization and density functional theory of chloro-trifluoromethyl moiety chalcone derivatives for optical limiting application39A first principles based prediction of electronic and nonlinear optical properties towards cyclopenta thiophene chromophores with benzothiophene acceptor moieties10Charge transfer alteration and white light emission in photochromic triphenylamine-norbornadiene-triazine switch3Symmetry 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 Applications0DFT exploration of the solvent-dependent electronic and nonlinear optical properties of naphthyridine-stilbene dyads1DFT and TDDFT investigations of photovoltaic properties of triphenylamine based dyes: Impact of π-spacer tuning for DSSC with iodine and copper based redox shuttle3The effects of fluorine-substituted benzene rings in dimeric liquid crystal compounds: A DFT study3Solvent-dependent electronic, photophysical and nonlinear optical properties of azulene-based push-pull chromophores: A DFT approach3Metal–organic frameworks (MOFs) for nonlinear optical properties: design principles, DFT insights, and future directions for photonic applications1Unveiling the impact of end-capped acceptor moieties on second and third nonlinear optical response of naphtho[1,2-b:5,6-b′]dithiophene-based derivatives0Functional Versatility of Sulfonamide-pyrazole Derivative: From Antibacterial Activity to Metal ion Sensing Aptitude0Molecular modelling and cytotoxic activity of donor-π-acceptor fluorescent diphenylamino-thiazole chromophores0Advanced pyrimidinone chemistry: a comprehensive review of synthetic pathways and biological potency1Structure–Property Correlation for Third‐Order Nonlinear Optical Performance of Achiral Tetradentate Aminophosphine Metal Complexes: Role of Metal and Conjugation Pathways0First-principles insights into the halogen effect on enol-imine and keto-amine tautomerism in 4-halosalicylideneaniline derivatives0

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  1. Comparative analyses of Nonlinear Optical (NLO) properties, structural characterization and density functional theory of chloro-trifluoromethyl moiety chalcone derivatives for optical limiting application

    Journal of Molecular Structure · 2023-12-27

    Farah Diana Ramzi, Qin Ai Wong, Nur Aisyah Mohamad Daud, Bi Sheng Ooi, Ching Kheng Quah, Yip-Foo Win

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  2. A first principles based prediction of electronic and nonlinear optical properties towards cyclopenta thiophene chromophores with benzothiophene acceptor moieties

    Scientific Reports · 2024-06-17

    Saadia Haq, Muhammad Khalid, Ajaz Hussain, Muhammad Haroon, Saad M. Alshehri

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  3. Charge transfer alteration and white light emission in photochromic triphenylamine-norbornadiene-triazine switch

    Chemical Communications · 2025-01-01

    Manoj Upadhyay, Raktim Deka, Debdas Ray

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  4. 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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  5. 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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  6. DFT and TDDFT investigations of photovoltaic properties of triphenylamine based dyes: Impact of π-spacer tuning for DSSC with iodine and copper based redox shuttle

    Chemical Physics · 2025-08-23

    Sumit Sahil Malhotra, Abhinav Yadav, Mukhtar Ahmed, Abdullah Saad Alsubaie, Manoj Kumar Gupta, Azaj Ansari

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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. Solvent-dependent electronic, photophysical and nonlinear optical properties of azulene-based push-pull chromophores: A DFT approach

    Journal of Molecular Graphics and Modelling · 2025-10-04

    P K Dhanya, J Arjun, Navjot Kaur, Renjith Raveendran Pillai

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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. Unveiling the impact of end-capped acceptor moieties on second and third nonlinear optical response of naphtho[1,2-b:5,6-b′]dithiophene-based derivatives

    Structural Chemistry · 2026-01-03

    Saba Abid, Aiman Jabbar, Zubaria Saeed, Sadia Jamal, Muhammad Haroon, Saifullah Bullo, Tansir Ahamad

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  11. Functional Versatility of Sulfonamide-pyrazole Derivative: From Antibacterial Activity to Metal ion Sensing Aptitude

    Journal of Fluorescence · 2026-04-06

    Ankita Garg, Neha Garg, Rajat Dhiman, Savita Chaudhary, Aman Bhalla

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  12. Molecular modelling and cytotoxic activity of donor-π-acceptor fluorescent diphenylamino-thiazole chromophores

    Journal of Saudi Chemical Society · 2026-04-30

    Shadiah Albalawi, Matokah M. Abualnaja

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  13. Advanced pyrimidinone chemistry: a comprehensive review of synthetic pathways and biological potency

    Chemical Papers · 2026-05-11

    Ahmed A. Noser, Mohamed M. Khalifa, Ibtehal Nasser Salman, Maha M. Salem

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  14. Structure–Property Correlation for Third‐Order Nonlinear Optical Performance of Achiral Tetradentate Aminophosphine Metal Complexes: Role of Metal and Conjugation Pathways

    ChemistrySelect · 2026-06-01

    Mamoona Jillani, Yee Shi Wee, Suhaila Sapari, Mohamad Shazwan Shah Jamil, Fazira Ilyana Abdul Razak

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  15. First-principles insights into the halogen effect on enol-imine and keto-amine tautomerism in 4-halosalicylideneaniline derivatives

    Chemical Physics · 2026-06-11

    Nur Allif Fathurrahman, Abdulraheem K. Bello, Abdulaziz A. Al‐Saadi

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