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RESEARCH PAPER · Journal of Molecular Graphics and Modelling · 2023

Frequency-dependent nonlinear optical response and refractive index investigation of lactone-derived thermochromic compounds

Naveen Kosar, Saba Kanwal, Hasnain Sajid, Khurshid Ayub, Mazhar Amjad Gilani, Khalid E. Ibrahim, Mansour Khalil Gatasheh, Yohannan Sheena Mary, Tariq Mahmood

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Frequency-dependent nonlinear optical response and refractive index investigation of lactone-derived thermochromic compoundsOriginalTheoretical 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 compounds16Future-oriented trends in intelligent building materials and applications1Computational insights into the static, solvent and frequency-dependent nonlinear optical properties of head-to-tail novel non-fullerene compounds for modern electro-optic applications4Exploring the ON/OFF nonlinear optical (NLO) response in tetracene-based chromophores: A DFT study on solvent and frequency-dependent NLO properties for switching applications26Optimization of nonlinear properties of C 6 O 6 Li 6 -doped alkalides via group I/III doping for unprecedented charge transfer and advancements in optoelectronics1Unveiling 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 applications4First‐Principles Insights into Superalkalis/Superhalogens‐Doped Be 10 O 10 Nanoring for Enhanced Harmonic Generation and Nonlinear Optical Response1Frequency-Dependent First- and Second-Order Hyperpolarizability Response and Chemical Reactivity Analyses of N-(Benzyloxycarbonyloxy) Succinimide: Experimental and Theoretical Investigations0Decorated BN nanocones as NLO-active nanocarriers of nitrosourea anticancer drug: A DFT study2Solvent-dependent electronic, photophysical and nonlinear optical properties of azulene-based push-pull chromophores: A DFT approach3Correlation between structural features and optoelectronic properties in superhalogen doped hexaazakekulenes1A simple synthesis and DFT approach of a new unsymmetrical dithizone as an efficient NLO substance: Thermal and experimental studies in a fluid medium3

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  1. 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

    Materials Science and Engineering B · 2023-11-04

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

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  2. Future-oriented trends in intelligent building materials and applications

    Applied Mathematics and Nonlinear Sciences · 2024-01-01

    Shifu Xu

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  3. 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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  4. Exploring the ON/OFF nonlinear optical (NLO) response in tetracene-based chromophores: A DFT study on solvent and frequency-dependent NLO properties for switching applications

    Journal of Molecular Liquids · 2024-08-08

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

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  5. Optimization of nonlinear properties of C 6 O 6 Li 6 -doped alkalides via group I/III doping for unprecedented charge transfer and advancements in optoelectronics

    Physical Chemistry Chemical Physics · 2024-12-23

    Naveen Kosar, Khurshid Ayub, Abdulaziz A. Al‐Saadi, Muhammad Imran, Tariq Mahmood

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  6. 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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  7. First‐Principles Insights into Superalkalis/Superhalogens‐Doped Be 10 O 10 Nanoring for Enhanced Harmonic Generation and Nonlinear Optical Response

    ChemistrySelect · 2025-07-01

    Munazza Idrees, Adeel Mubarık, Xue‐Hai Ju

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  8. Frequency-Dependent First- and Second-Order Hyperpolarizability Response and Chemical Reactivity Analyses of N-(Benzyloxycarbonyloxy) Succinimide: Experimental and Theoretical Investigations

    Brazilian Journal of Physics · 2025-07-08

    Sadiq Mohammed Sait, R. Raj Muhamed, R. Rajesh, P. Muzammil, M. Thirunavukkarasu, P. Rajesh, K. Dhanalakshmi, P. Ramesh, M. Raja

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  9. Decorated BN nanocones as NLO-active nanocarriers of nitrosourea anticancer drug: A DFT study

    Computational and Theoretical Chemistry · 2025-08-09

    Maryam Souri

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  10. 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

    Read original paper ↗ ·

  11. Correlation between structural features and optoelectronic properties in superhalogen doped hexaazakekulenes

    Scientific Reports · 2025-12-29

    Naveen Kosar, Tariq Mahmood, Sumayya M. Ansari, Mazhar Amjad Gilani, Muhammad Ajmal, Mohammed Salim Akhter, Muhammad Ali Imran, Adnan Younis

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  12. A simple synthesis and DFT approach of a new unsymmetrical dithizone as an efficient NLO substance: Thermal and experimental studies in a fluid medium

    Journal of Molecular Structure · 2026-03-16

    Amir Hussein Ali, Ahmed Majeed Jassem, Hassan A. Sultan, QUSAY MOHAMMED ALI HASSAN, Chassib A. Emshary, Wisam A. Radhi

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