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RESEARCH PAPER · Materials Science and Engineering B · 2023

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

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

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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 compoundsOriginalNovel ionic liquid systems based on three-nitro phenoxide: Spectroscopic and electronic characterization using theoretical and experimental study4Impact 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 studies3Design and DFT calculations of optoelectronic material based on thiazolobenzimidazole-coupled isatin derivatives24Computational insights into the static, solvent and frequency-dependent nonlinear optical properties of head-to-tail novel non-fullerene compounds for modern electro-optic applications4Highly enhanced electrocatalytic OER with facile electrodeposition of MIL–53(Fe)/NiAl–LDH/NF and NiAl–LDH/MIL–53(Fe)/NF11Density Functional Theory analysis and molecular dynamic simulation to understand the mechanism of hazardous dyes adsorption onto cellulose in aqueous solution21Quantum chemical study of new oxadiazoles as efficient optical and nonlinear optical and photovoltaic materials under gas, PCM and COSMO solvent effects18Quantum chemical modelling of non-fullerene donor and acceptor compounds for high performance organic photovoltaics and optoelectronics10Unveiling 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 applications4Symmetry 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 Applications3Solvent-dependent electronic, photophysical and nonlinear optical properties of azulene-based push-pull chromophores: A DFT approach3Hyperpolarizability and polarizability enhancement in ferrocene–quinacridone systems: structural and photophysical perspectives through DFT and molecular simulation4Enhanced Third-Order Nonlinear Optical Response in Cross-Conjugated Pyrrole-Based ortho -Halo Arylhydrazono-β-Diketones1Computational study on optoelectronic properties of perylene diimide derivatives and their supramolecular complexes with guanosine monophosphate2Quantum Chemical Tailoring of Donor–Acceptor Organic Nanomedicines for Nonlinear Optical Performance and Theragnostic Applications: Molecular Descriptors, In Silico, and Ab Initio Investigations0

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  1. Novel ionic liquid systems based on three-nitro phenoxide: Spectroscopic and electronic characterization using theoretical and experimental study

    Main Group Chemistry · 2024-05-14

    Sahar Esfahani, Jafar Akbari, Somayeh Soleimani‐Amiri

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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. Design and DFT calculations of optoelectronic material based on thiazolobenzimidazole-coupled isatin derivatives

    Materials Chemistry and Physics · 2024-07-09

    Rabab Sharaf Jassas, Omran A. Omran, Aly Abdou, Moumen Samir Kamel, Ziad Moussa, Ahmad Abd‐El‐Aziz, Ning Ma, Hatem M. Altass, Abdelrahman S. Khder, Essam M. Hussein, A. Timoumi, Sameer S.A. Natto, Saleh A. Ahmed

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  4. 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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  5. Highly enhanced electrocatalytic OER with facile electrodeposition of MIL–53(Fe)/NiAl–LDH/NF and NiAl–LDH/MIL–53(Fe)/NF

    Electrochemistry Communications · 2024-10-15

    Afsaneh Ahmadi, Mohammad Chahkandi, Mahboobeh Zargazi, Jin Suk Chung

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  6. Density Functional Theory analysis and molecular dynamic simulation to understand the mechanism of hazardous dyes adsorption onto cellulose in aqueous solution

    International Journal of Biological Macromolecules · 2024-10-28

    Malika Khnifira, Wafaa Boumya, Jamal Attarki, Mhamed Sadiq, Mohamed Abdennouri, Noureddine Barka

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  7. Quantum chemical study of new oxadiazoles as efficient optical and nonlinear optical and photovoltaic materials under gas, PCM and COSMO solvent effects

    Optics & Laser Technology · 2024-11-29

    Shamsa Bibi, Jannat Bibi, Shabbir Muhammad, Shafiq urRehman, Muhammad Adnan, Iqra Kaifi, Aijaz Rasool Chaudhry

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  8. 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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  9. 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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  10. 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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  11. 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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  12. 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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  13. Hyperpolarizability and polarizability enhancement in ferrocene–quinacridone systems: structural and photophysical perspectives through DFT and molecular simulation

    Journal of Computational Electronics · 2025-10-14

    Muhammad Tahir Hussain, Yaqoob Shah, Asim Mansha, Sarah Alharthi, Mohammed A. Amin, Syed Ali Raza Naqvi, Muhammad Ramzan Saeed Ashraf Janjua

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  14. Enhanced Third-Order Nonlinear Optical Response in Cross-Conjugated Pyrrole-Based ortho -Halo Arylhydrazono-β-Diketones

    The Journal of Physical Chemistry A · 2025-11-20

    Deyona M Jose, Kawya Jayaraman, T.C. Sabari Girisun, Radwan A. Alnajjar, G. Vinitha, Vellanki Lakshmi

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  15. Computational study on optoelectronic properties of perylene diimide derivatives and their supramolecular complexes with guanosine monophosphate

    Inorganic Chemistry Communications · 2025-12-27

    Ali Raza Ayub, Salba, Muhammad Zeshan, Karim Youssef Nabat, Javed Iqbal M, Hui Li

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  16. 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

    Read original paper ↗ ·
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