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RESEARCH PAPER · Synthetic Metals · 2023

Influence of azo-based donor modifications on nonlinear optical amplitude of D-π-A based organic chromophores: A DFT/TD-DFT exploration

Iqra Shafiq, Izza Amanat, Muhammad Khalid, Muhammad Adnan Asghar, Rabia Baby, Sarfraz Ahmed, Saad M. Alshehri

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Influence of azo-based donor modifications on nonlinear optical amplitude of D-π-A based organic chromophores: A DFT/TD-DFT explorationOriginalExploration of nonlinear optical enhancement in acceptor–π–donor indacenodithiophene based derivatives via structural variations: a DFT approach31Transmittal Effect Evaluation of Heterocyclic Rings on Nonlinear Optical Ambit of Benzotrithiophene-Based Push-Pull Driving Materials: a Theoretical Approach5Exploration of key electronic and optical nonlinearity properties of synthesized salicylaldehyde based compounds via quantum chemical approach6Theoretical Calculations Facilitating Catalysis for Advanced Lithium-Sulfur Batteries10In Vitro and In Silico Evaluation of Amylase, Tyrosinase, and Pancreatic Lipase Inhibitions of Novel Benzothiazole‐Sulfonate Derivatives23Vibrational (FT-IR), electronic (UV-Vis), thermodynamic, and NBO analyses of amide ↔ imide forms of articaine: a computational perspective on prototropic tautomerism5Linear and Nonlinear Optical Responses of Nitrobenzofurazan-Sulfide Derivatives: DFT-QTAIM Investigation on Twisted Intramolecular Charge Transfer70Synthesis and properties of a series of sulfonate ester photoacid generators14Investigating the impact of end-capped acceptor alterations to dimethyl fluorene-based hole transporting material for perovskite solar cells24Use of benzothiophene ring to improve the photovoltaic efficacy of cyanopyridinone-based organic chromophores: a DFT study13Heterocyclic Donor Moiety Effect on Optical Nonlinearity Behavior of Chrysene-Based Chromophores with Push–Pull Configuration via the Quantum Chemical Approach6Exploration of nonlinear optical properties of 4-methyl-4H-1,2,4-triazol-3-yl)thio)-N-phenylpropanamide based derivatives: experimental and DFT approach38AIE‐Active Ferrocene Appended Linear (D‐π‐A) Aromatic Ester Chromophores: Structural, Theoretical and Effect on Phenyl Ring on Luminescence and Nonlinear Optical Properties4DFT computational study of optical properties for bis-Schiff bases of 8-aminoquinoline derivatives and furan-2, 3-di-carbaldehyde13Synthesis, characterization and DFT studies of fluorinated aryl derivatives: Electronic and optical responses4Exploration of key electronic properties and optical nonlinearity of diamine based Schiff bases: Spectroscopic characterization and DFT study15New insights into NO bonding in Tan sheep myoglobin for meat pigmentation: Spectroscopic and density functional theory investigations7A Dual Methodology Comprising Experimental and Theoretical Techniques to Study the Synthesis, Characterization, and Supramolecular Assembly of Schiff Bases Derived from Benzocaine12Breaking barriers: Novel approaches to proton-conducting oxide materials14Synthesis, crystal structure, and DFT studies of NHC mediated Pd-PEPPSI complex: Application for Suzuki reaction13Synthesis and properties of ionic photoacid generators based on iodonium salts0Development of a novel CNT-composited high entropy boride (MnFeCoNiZnAl)1/6B cathode material for ultra-stable and long-life sodium-ion batteries: DFT and experimental study10Advances in Nonlinear Optics of Twisted Push Pull Organic Chromophores5Design and computational analysis of 3,5-diphenyldithieno[3,2-b:2′,3′-d]thiophene (DP-DTT) derivatives with electronically adjustable substituents for enhanced OLED performance1The Effect of Conjugation Length and NN Location on the Nonlinear Optical Switching Properties of Azobenzene Derivatives2New fluorene derivatives as electronic-organic compounds: Synthesis, third harmonic generation, and computational approach1Naphthalimide-based nonionic sulfonate photoacid generators: structure–property relationship and sub-30 nm resolution lithography2Key Electronic, Optical Nonlinearity and Structural Insights Into Brominated Spiropyrrolidines: A Combined SC‐XRD and DFT Study0Nonchemically Amplified Resists Enabled by Imide-Modified Poly(styrenesulfonate) Homopolymer with Enhanced Lithography Performance0The static nonlinear optical properties of imidazole-based π-Conjugated Scaffolds in Organic Electronics: Experimental synthesis and theoretical investigation0

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  1. Exploration of nonlinear optical enhancement in acceptor–π–donor indacenodithiophene based derivatives via structural variations: a DFT approach

    RSC Advances · 2023-01-01

    Saba Abid, Muhammad Khalid, Muhammad Sagir, Muhammad Imran, Ataualpa Albert Carmo Braga, Suvash Chandra Ojha

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  2. Transmittal Effect Evaluation of Heterocyclic Rings on Nonlinear Optical Ambit of Benzotrithiophene-Based Push-Pull Driving Materials: a Theoretical Approach

    Polycyclic aromatic compounds · 2023-10-09

    Saadia Haq, Uzma Shoukat, Iqra Shafiq, Muhammad Adnan Asghar, Muhammad Nadeem Arshad, Tansir Ahamad, Rabia Baby

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  3. Exploration of key electronic and optical nonlinearity properties of synthesized salicylaldehyde based compounds via quantum chemical approach

    Optical and Quantum Electronics · 2023-10-17

    Rifat Jawaria, Farwa Fareed, Iqra Shafiq, Umme Hani, Noreen Khalid, Muhammad Imran, Nadeem Raza

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  4. Theoretical Calculations Facilitating Catalysis for Advanced Lithium-Sulfur Batteries

    Molecules · 2023-10-27

    Xue-Ting Fang, Lei Zhou, Chunguang Chen, Dmitri L. Danilov, Fen Qiao, Haitao Li, Peter H. L. Notten

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  5. In Vitro and In Silico Evaluation of Amylase, Tyrosinase, and Pancreatic Lipase Inhibitions of Novel Benzothiazole‐Sulfonate Derivatives

    ChemistrySelect · 2023-11-08

    Adem Korkmaz, Ercan Bursal, Gülbin Kurtay

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  6. Vibrational (FT-IR), electronic (UV-Vis), thermodynamic, and NBO analyses of amide ↔ imide forms of articaine: a computational perspective on prototropic tautomerism

    Molecular Physics · 2023-11-08

    Sümeyya Seri̇n, Öznur Doğan Ulu

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  7. Linear and Nonlinear Optical Responses of Nitrobenzofurazan-Sulfide Derivatives: DFT-QTAIM Investigation on Twisted Intramolecular Charge Transfer

    The Journal of Physical Chemistry A · 2023-11-16

    Balkis Abdelaziz, Imen Chérif, Bouzid Gassoumi, Salvatore Patanè, Sahbi Ayachi

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  8. Synthesis and properties of a series of sulfonate ester photoacid generators

    Reaction Chemistry & Engineering · 2023-11-23

    Qixin Sun, Baicheng Feng, Zhendong Sun, Rihong Liu, Hongjiao Ding, Yan Jin

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  9. Investigating the impact of end-capped acceptor alterations to dimethyl fluorene-based hole transporting material for perovskite solar cells

    Journal of Physics and Chemistry of Solids · 2023-11-28

    Raheela Sharafat, Arslan Basharat, Ume Salma, Javed Iqbal M, Rasheed Ahmad Khera, Ibrahim A. Shaaban, Mohammed Ali Assiri, Lamia Abu El Maati

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  10. Use of benzothiophene ring to improve the photovoltaic efficacy of cyanopyridinone-based organic chromophores: a DFT study

    RSC Advances · 2024-01-01

    Iqra Shafiq, Muhammad Khalid, Gul Maria, Nadeem Raza, Ataualpa Albert Carmo Braga, Saifullah Bullo, Mohamed Khairy

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  11. Heterocyclic Donor Moiety Effect on Optical Nonlinearity Behavior of Chrysene-Based Chromophores with Push–Pull Configuration via the Quantum Chemical Approach

    ACS Omega · 2024-01-07

    Faiz Rasool, Gang Wu, Iqra Shafiq, Shehla Kousar, Saba Abid, Norah Saad Alhokbany, Ke Chen

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  12. Exploration of nonlinear optical properties of 4-methyl-4H-1,2,4-triazol-3-yl)thio)-N-phenylpropanamide based derivatives: experimental and DFT approach

    Scientific Reports · 2024-02-01

    Muhammad Irfan, Hammad Ali Khan, Shamsa Bibi, Gang Wu, Akbar Ali, Samreen Gul Khan, Norah Saad Alhokbany, Faiz Rasool, Ke Chen

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  13. AIE‐Active Ferrocene Appended Linear (D‐π‐A) Aromatic Ester Chromophores: Structural, Theoretical and Effect on Phenyl Ring on Luminescence and Nonlinear Optical Properties

    ChemistrySelect · 2024-02-02

    Vadakkalur Sampath Chithra, Selvam Prabu, Gowtham Babu, Thamodharan Viswanathan, Ezhumalai David, Kalidoss Logesh, Nallasamy Palanisami

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  14. DFT computational study of optical properties for bis-Schiff bases of 8-aminoquinoline derivatives and furan-2, 3-di-carbaldehyde

    Structural Chemistry · 2024-03-04

    Vahideh Hadigheh Rezvan, yavar Aminivand

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  15. Synthesis, characterization and DFT studies of fluorinated aryl derivatives: Electronic and optical responses

    Journal of Molecular Structure · 2024-03-20

    Muhammad Atta Ur Rehman, Muhammad Adeel, Muhammad Haroon, Ilham Khan, Saad M. Alshehri, Saifullah Bullo

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  16. Exploration of key electronic properties and optical nonlinearity of diamine based Schiff bases: Spectroscopic characterization and DFT study

    Journal of Molecular Structure · 2024-03-24

    Shoaib Tariq, Muhammad Nawaz Tahir, Iqra Shafiq, Muhammad Saqib, Saadia Haq, Hina Aftab, Muhammad Imran, Zahid Shafiq

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  17. New insights into NO bonding in Tan sheep myoglobin for meat pigmentation: Spectroscopic and density functional theory investigations

    Journal of Molecular Structure · 2024-04-02

    Ping Ma, Junjie Yin, Yuanyuan Sun, Di Wu, Yuanlv Zhang, Yuqin Feng, Guishan Liu

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  18. A Dual Methodology Comprising Experimental and Theoretical Techniques to Study the Synthesis, Characterization, and Supramolecular Assembly of Schiff Bases Derived from Benzocaine

    Arabian Journal for Science and Engineering · 2024-04-19

    Khurram Shahzad Munawar, Sajid Ali, Shabbir Muhammad, Muhammad Haroon Ashfaq, Muhammad Nawaz Tahir, Syed Mustansar Abbas, Shabbir Hussain

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  19. Breaking barriers: Novel approaches to proton-conducting oxide materials

    Ceramics International · 2024-06-05

    Muhammad Tayyab, Sajid Rauf, Abdul Zeeshan Khan, Zuhra Tayyab, Karim Khan, Iftikhar Hussain, Muhammad Bilal Hussain, Muhammad Waseem, Abdullah N. Alodhayb, Xian‐Zhu Fu, Muhammad Qasim, Yibin Tian

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  20. Synthesis, crystal structure, and DFT studies of NHC mediated Pd-PEPPSI complex: Application for Suzuki reaction

    Journal of Molecular Structure · 2024-07-29

    Öznur Doğan Ulu, Sümeyya Seri̇n, Namık Özdemir, İsmaıl Özdemır, İsmaıl Özdemır

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  21. Synthesis and properties of ionic photoacid generators based on iodonium salts

    Reaction Chemistry & Engineering · 2025-01-01

    R. S. H. Liu, Baicheng Feng, Fanuan Yu, Huifen Xin, Rong Qu, Yan Jin

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  22. Development of a novel CNT-composited high entropy boride (MnFeCoNiZnAl)1/6B cathode material for ultra-stable and long-life sodium-ion batteries: DFT and experimental study

    Acta Materialia · 2025-02-08

    Shun Li, Haoran Peng, Likai Tong, Yifei Xie, Bo Zhang, Xiuli Fu

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  23. Advances in Nonlinear Optics of Twisted Push Pull Organic Chromophores

    ChemPhotoChem · 2025-05-25

    Kai Xue, Xiangzhao Zhu, Jianfeng Yan, Songhua Chen, Yaofeng Yuan

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  24. Design and computational analysis of 3,5-diphenyldithieno[3,2-b:2′,3′-d]thiophene (DP-DTT) derivatives with electronically adjustable substituents for enhanced OLED performance

    Materials Today Communications · 2025-05-29

    Nihat Karakuş

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  25. The Effect of Conjugation Length and NN Location on the Nonlinear Optical Switching Properties of Azobenzene Derivatives

    International Journal of Quantum Chemistry · 2025-07-19

    Mingjun Ma, Fengyi Zhang, Yuanzhen Zhu, Yaxin Wang, Kun Zhang, Hong‐Liang Xu, Xiaoyu Zhao, Yongjun Zhang

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  26. New fluorene derivatives as electronic-organic compounds: Synthesis, third harmonic generation, and computational approach

    Journal of Molecular Structure · 2025-09-07

    Samah Douas, Abdelmadjid Guendouzi, Mounia Guergouri, S. Taboukhat, Abdelmalek Bouraiou, Lotfi Belkhırı, Abdelkrim Guendouzi, B. Sahraoui, K. Bouchouit

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  27. Naphthalimide-based nonionic sulfonate photoacid generators: structure–property relationship and sub-30 nm resolution lithography

    Industrial Chemistry and Materials · 2025-11-17

    Changchang Zhuang, Jiao Chen, Tao Wang, Jun Zhao, Haoyuan Li, Hanshen Xin, Jianhua Zhang

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  28. Key Electronic, Optical Nonlinearity and Structural Insights Into Brominated Spiropyrrolidines: A Combined SC‐XRD and DFT Study

    ChemistrySelect · 2026-01-01

    Sulaiman Y. M. Alfaifi, Mohammad Asad, Muhammad Nadeem Arshad, Khalid Ahmed Alzahrani, Hadi M. Marwani, Mohammad Mahboob Alam, Syed Nazreen, Iram Irshad, Iqra Shafiq

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  29. Nonchemically Amplified Resists Enabled by Imide-Modified Poly(styrenesulfonate) Homopolymer with Enhanced Lithography Performance

    ACS Applied Polymer Materials · 2026-09-15

    Yijie Yang, Chen Xu, Yipeng Zhang, Jianjun He, Feichen Cui, Shuzhen Yu, Kai‐Dian Li, Jiajun Yan, Huie Zhu

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  30. The static nonlinear optical properties of imidazole-based π-Conjugated Scaffolds in Organic Electronics: Experimental synthesis and theoretical investigation

    Journal of Molecular Structure · 2026-10-01

    Ume Aiman, Muhammad Adeel, Syeda Maria Hashmi, Irfan Ullah, Z Hassan, Nida Rehman, Adnan Ahmed, Muhammad Zahid Mustafa

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