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RESEARCH PAPER · Materials Science and Engineering B · 2023

Tuning nonlinear optical properties of tetracyclopentatetraphenylnene by superhalogens doping: Quantum chemical perspective of novel NLO materials for modern optoelectronic applications

Azka Asif, Muhammad Usman Khan, Junaid Yaqoob, Ghulam Mustafa, Saeed Ahmed, Norah Saad Alhokbany, Zunaira Shafiq, Muhammad Ramzan Saeed Ashraf Janjua

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Tuning nonlinear optical properties of tetracyclopentatetraphenylnene by superhalogens doping: Quantum chemical perspective of novel NLO materials for modern optoelectronic applicationsOriginalTorch-like high-performance NLO and electrochromic bifunctional molecular switch exhibiting superalkalide and superalkali metal salt characteristics7Theoretical 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 compounds16Synthesis, Characterization, and Biological Activity Using Computational Study of Synthesized Monocyclic Β-Lactam Ligands0Synthesis, characterization, and biological activity using computational study of synthesized monocyclic β-lactam ligands0The functional moieties impact on optical, thermal, and nonlinear properties of chalcone derivatives. A comprehensive study on FT2MP0Exploring the impact of heterocyclic bridges for tuning the amplitudes of Nonlinear optical properties under Gas, IEFPCM and COSMO solvent models21Optimizing nonlinear optical and photovoltaic performance in butterfly-shaped carbazole vs. borole derivatives: An implicit and explicit solvents-driven approach3Symmetry 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 Applications0Synthesis, characterization, and biological activity using computational study of synthesized monocyclic β-lactam ligands1Decorated BN nanocones as NLO-active nanocarriers of nitrosourea anticancer drug: A DFT study2Property-structure evolution and vitreous domain tuning in HgI₂-doped Ga₂S₃–GeS₂ glasses0Design, synthesis and characterization of a novel chalcone derivative crystal with high second harmonic generation efficiency1Synthesis, Characterization, and Redox Properties of Electron-Deficient Porphyrins with Dual Applications2NLO-based nitrobenzene sensing using defective BN nanosheets: a DFT study1

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  1. Torch-like high-performance NLO and electrochromic bifunctional molecular switch exhibiting superalkalide and superalkali metal salt characteristics

    Journal of Molecular Structure · 2023-11-03

    Jia Li, Yinfeng Wang, Jiangen Huang, Kai Yang, Kai Yang, Xuexia Liu, Zhi‐Ru Li

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  2. 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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  3. Synthesis, Characterization, and Biological Activity Using Computational Study of Synthesized Monocyclic Β-Lactam Ligands

    SSRN Electronic Journal · 2024-01-01

    Shweta Shweta, Shabbir Muhammad, Mahesh Kumar Mishra, Aijaz Rasool Chaudhry, Khursheed Ahmad

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  4. Synthesis, characterization, and biological activity using computational study of synthesized monocyclic β-lactam ligands

    Research Square · 2024-05-09

    Shweta Shweta, Shabbir Muhammad, Mahesh Kumar Mishra, Aijaz Rasool Chaudhry, Khursheed Ahmad

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  5. The functional moieties impact on optical, thermal, and nonlinear properties of chalcone derivatives. A comprehensive study on FT2MP

    Optical Materials · 2024-09-12

    S.R. Shankara, K.M. Eshwarappa, Shashi Kumar Kumara Swamy, K. Deekshitha, Shree Vidya, A. Jayarama, R. Pinto

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  6. Exploring the impact of heterocyclic bridges for tuning the amplitudes of Nonlinear optical properties under Gas, IEFPCM and COSMO solvent models

    Journal of Molecular Liquids · 2024-09-17

    Shabbir Muhammad, Adan Ahmad, Shamsa Bibi, Shafiq urRehman, Abdullah Godran Al-Sehemi, Saleh S. Alarfaji, Aijaz Rasool Chaudhry

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  7. Optimizing nonlinear optical and photovoltaic performance in butterfly-shaped carbazole vs. borole derivatives: An implicit and explicit solvents-driven approach

    Journal of Molecular Graphics and Modelling · 2025-04-03

    Saliha Fatima, Shabbir Muhammad, Muhammad Adnan, Santosh Kumar, Aijaz Rasool Chaudhry, A. Alexandar

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  8. 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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  9. Synthesis, characterization, and biological activity using computational study of synthesized monocyclic β-lactam ligands

    Discover Chemistry. · 2025-06-30

    Shweta Shweta, Shabbir Muhammad, Mahesh Kumar Mishra, Randa A. Althobiti, Khursheed Ahmad

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  10. 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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  11. Property-structure evolution and vitreous domain tuning in HgI₂-doped Ga₂S₃–GeS₂ glasses

    Journal of Alloys and Compounds · 2025-09-01

    Mariam Mcheeck, Maria Bokova, Mohammad Kassem, Christophe Poupin, Renaud Cousin, Eugene A. Bychkov

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  12. Design, synthesis and characterization of a novel chalcone derivative crystal with high second harmonic generation efficiency

    Journal of Molecular Structure · 2025-10-03

    Kaiwen Hu, Yumeng Zhai, Yumeng Zhai, Jinkang Ma, Fanghao Xuan, Yaqi Qin, Xiaoyu Feng, Lifeng Cao, Dongwei Zhai, Bing Teng

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  13. Synthesis, Characterization, and Redox Properties of Electron-Deficient Porphyrins with Dual Applications

    Inorganic Chemistry · 2025-12-10

    Varusha Bhardwaj, Albin Kuriakose, Gaddam Vijaya Prakash, Muniappan Sankar

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  14. NLO-based nitrobenzene sensing using defective BN nanosheets: a DFT study

    Physical Chemistry Chemical Physics · 2026-01-01

    Maryam Souri

    Read original paper ↗ ·
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