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RESEARCH PAPER · RSC Advances · 2023

Exploration of linear and third-order nonlinear optical properties for donor–π-linker–acceptor chromophores derived from ATT-2 based non-fullerene molecule

Muhammad Sagir, Kalsoom Mushtaq, Muhammad Khalid, Mashal Khan, Muhammad Bilal Tahir, Ataualpa Albert Carmo Braga

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42 direct citing works

Exploration of linear and third-order nonlinear optical properties for donor–π-linker–acceptor chromophores derived from ATT-2 based non-fullerene moleculeOriginalDFT-assisted design of curcumin-based donor-π-bridge-acceptor molecular structures: Advancing nonlinear optical materials and sustainable organic solar cells18Exploring the impact of end-capped moieties on nonlinear optical response in d- π -a configurated based organoboron derivatives: A DFT/TD-DFT study7Unraveling the structure–property relationship of novel thiophene and furan‐fused cyclopentadienyl chromophores for nonlinear optical applications10DFT insights into the nonlinear optical properties of azulene-stilbene dyads for photonics and optoelectronics4Integrating simulated and experimental studies on novel single crystal bis(guanidininium) n-carboxylatephenylalanine towards enhanced antitumor effect18Electrocatalytic performance of transition metal mono-carbides (TM: CrC, FeC, MnC, TiC, VC) decorated on palladium-encapsulated fullerenes (TM-Pd@C60) for hydrogen evolution reaction (HER): A DFT perspective7Bend, don't break: exploring the mechanochromic, AIE and nonlinear optical properties of carbazole–thiobarbituric acid hybrids7Design and Characterization of NLO Active [1,2,4]Triazolo[1,5‐a]pyridine‐Based D‐π‐A Molecules: Synthesis, Photophysical Properties, Thermal Stability, DFT Study, and Antimicrobial Activity2Computational Analysis of Vibrationally Resolved Absorption Spectra and Third‐Order Nonlinear Optical Properties in Alkali Metal‐Substituted Adamantane0Design and DFT-Supported Characterization of a New Manganese(II)-Based Hybrid Material for Optoelectronic Applications4Cheminformatics-based screening and evaluation of phytochemicals as CDK2 inhibitors in colorectal cancer therapy4π‐Conjugation Engineering in New Ladder‐Type Pyrazinoquinoxaline‐Based Chromophores: A Route to High‐Performance NLO Materials With Ultradeep HOMO Levels1Design, synthesis and characterization of a new molecule 4-[4-(4 -methoxypheny)-1, 3-butadienyl-1-methylpyridinium 2- naphthalene sulphonate crystal with potential third-order nonlinear optical properties, optical limiting behaviour and enhanced thermal stability0Molecular modeling of indole-based materials with efficient electron withdrawing moieties to enhance optical nonlinearity: Quantum chemical investigation2Exploring electronic and dynamic hyperpolarizability tensors for methylimidazole-based compounds as promising NLO chromophores: Experimental and DFT approach0Experimental and First-Principles Investigation of 3-Cyanopyridinium Perchlorate: A New Semi-Organic Crystal with Enhanced Optical and Nonlinear Optical Properties0Quantum chemical prediction and benchmark study for structural isomers of terpyridine: electronic structure modulations and charge transfer dynamics2Synthesis, photophysical, and electrochemical properties of β-substituted imidazole-appended metalloporphyrins and their NLO application2Unveiling the impact of end-capped acceptor moieties on second and third nonlinear optical response of naphtho[1,2-b:5,6-b′]dithiophene-based derivatives0Exploration of impact of acceptor moieties on nonlinear optical characteristics into triphenylamine based organic materials: DFT study0Molecular switching and nonlinear optical properties of benznidazole forms: a study via non-equilibrium Green’s function formalism and density functional theory0Propagation and Interactions of Cos Gaussian Beams in Biased Photovoltaic Lithium Niobate Crystals: An Ab Initio Study0Growth, Third-Order Nonlinear Optical, Thermal and Quantum Chemical Investigation of L-Ornithine Monohydrochloride Single Crystals0Insights into solvent effects on molecular properties, physicochemical parameters, NLO behaviour, and Molecular docking of Rhodocoranes F-J: A computational study0Quercetin derivatives from Camellia sinensis for the discovery of anticancer compound against P-glycoprotein-mediated multidrug resistance: a computational approach1Structural modulation of dual optical functionalities in acridine-based chalcone derivatives1Design, spectroscopic characterization, and computational analysis of a novel cytosinium malonate monohydrate crystal for nonlinear optical applications0Plasmonic branching and field localization in noble metal nano trees for ultrafast optical limiting applications0Theoretical insights into the electronic structure and NBO features driving nonlinear optical enhancement in the donor–π–acceptor system of OPPh3py0Experimental and first-principles investigation of 3-cyanopyridinium perchlorate: A new semi-organic crystal with enhanced optical and third-order nonlinear optical properties0The static nonlinear optical properties of imidazole-based π-Conjugated Scaffolds in Organic Electronics: Experimental synthesis and theoretical investigation0

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  1. DFT-assisted design of curcumin-based donor-π-bridge-acceptor molecular structures: Advancing nonlinear optical materials and sustainable organic solar cells

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  2. Exploring the impact of end-capped moieties on nonlinear optical response in d- π -a configurated based organoboron derivatives: A DFT/TD-DFT study

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    Iqra Shafiq, Ayesha Tariq, Misbah Azhar, Muhammad Haroon, Saad M. Alshehri, Saifullah Bullo, Khurram Shahzad Munawar

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  3. Unraveling the structure–property relationship of novel thiophene and furan‐fused cyclopentadienyl chromophores for nonlinear optical applications

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  4. DFT insights into the nonlinear optical properties of azulene-stilbene dyads for photonics and optoelectronics

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    P K Dhanya, Renjith Raveendran Pillai, Jamelah Saleh Al-Otaibi, Yohannan Sheena Mary

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  5. Integrating simulated and experimental studies on novel single crystal bis(guanidininium) n-carboxylatephenylalanine towards enhanced antitumor effect

    Journal of Molecular Structure · 2024-09-21

    Azar Zochedh, S. Athimoolam, Sabah Ansar, Yedluri Anil Kumar, S. Asath Bahadur

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  6. Electrocatalytic performance of transition metal mono-carbides (TM: CrC, FeC, MnC, TiC, VC) decorated on palladium-encapsulated fullerenes (TM-Pd@C60) for hydrogen evolution reaction (HER): A DFT perspective

    International Journal of Hydrogen Energy · 2024-11-29

    Emmanuel Emmanuel, Ali Basem, Muna Salih Merza, Mortatha Al‐Yasiri, Sarfaraz Kamangar, Amir Ibrahim Ali Arabi, Saiful Islam

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  7. Bend, don't break: exploring the mechanochromic, AIE and nonlinear optical properties of carbazole–thiobarbituric acid hybrids

    Journal of Materials Chemistry C · 2025-01-01

    Meema Rasheed, R. Lakshmi, Parvathy O. Chandrasekaran, Shandev Pookkandam Parambil, Pramod Gopinath, Narayanapillai Manoj

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  8. Design and Characterization of NLO Active [1,2,4]Triazolo[1,5‐a]pyridine‐Based D‐π‐A Molecules: Synthesis, Photophysical Properties, Thermal Stability, DFT Study, and Antimicrobial Activity

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  9. Computational Analysis of Vibrationally Resolved Absorption Spectra and Third‐Order Nonlinear Optical Properties in Alkali Metal‐Substituted Adamantane

    ChemistrySelect · 2025-07-01

    A. S, Muhammed Jeneesh Kariyottu Kuniyil, Vijisha K. Rajan

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  10. Design and DFT-Supported Characterization of a New Manganese(II)-Based Hybrid Material for Optoelectronic Applications

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  11. Cheminformatics-based screening and evaluation of phytochemicals as CDK2 inhibitors in colorectal cancer therapy

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    Nowshin Tabassum, Md. Shorif Hossan, Md. Mujahidul Islam, Mahmudul Hasan, Md Salamoon Islam, Sunjida Masud, Firoz Ahmed, Noimul Hasan Siddiquee

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  12. π‐Conjugation Engineering in New Ladder‐Type Pyrazinoquinoxaline‐Based Chromophores: A Route to High‐Performance NLO Materials With Ultradeep HOMO Levels

    International Journal of Quantum Chemistry · 2025-09-28

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  13. Design, synthesis and characterization of a new molecule 4-[4-(4 -methoxypheny)-1, 3-butadienyl-1-methylpyridinium 2- naphthalene sulphonate crystal with potential third-order nonlinear optical properties, optical limiting behaviour and enhanced thermal stability

    Journal of Molecular Structure · 2025-11-01

    Anand A, A. Santha, T.C. Sabari Girisun

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  14. Molecular modeling of indole-based materials with efficient electron withdrawing moieties to enhance optical nonlinearity: Quantum chemical investigation

    Arabian Journal of Chemistry · 2025-12-17

    Sadia Jamal, Muhammad Arshad, Maham Mehfooz, Wen Qin, Norah Saad Alhokbany, Suvash Chandra Ojha

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  15. Exploring electronic and dynamic hyperpolarizability tensors for methylimidazole-based compounds as promising NLO chromophores: Experimental and DFT approach

    Journal of Molecular Structure · 2025-12-29

    Syeda Maria Hashmi, Muhammaad Adeel, Mashal Khan, Iqra Shafiq, Ume Aiman, Muhammad Ali Imran, Nida Ammar Rehman

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  16. Experimental and First-Principles Investigation of 3-Cyanopyridinium Perchlorate: A New Semi-Organic Crystal with Enhanced Optical and Nonlinear Optical Properties

    SSRN Electronic Journal · 2026-01-01

    Aasis Dhamala, Kintali Manohor Prasad, S. Divagar, P. Srinivasan, Rajalingam Thangavel

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  17. Quantum chemical prediction and benchmark study for structural isomers of terpyridine: electronic structure modulations and charge transfer dynamics

    Physical Chemistry Chemical Physics · 2026-01-01

    Sehrish Ehsan, Shabbir Muhammad, Shamsa Bibi, Shafiq urRehman, Abdullah Godran Al-Sehemi, Abul Kalam, Muhammad Adnan, Muhammad Imran Tousif

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  18. Synthesis, photophysical, and electrochemical properties of β-substituted imidazole-appended metalloporphyrins and their NLO application

    Dalton Transactions · 2026-01-01

    Sumit Kumar Yadav, Albin Kuriakose, Shivani Rathi, Gaddam Vijaya Prakash, Muniappan Sankar

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  19. 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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  20. Exploration of impact of acceptor moieties on nonlinear optical characteristics into triphenylamine based organic materials: DFT study

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  21. Molecular switching and nonlinear optical properties of benznidazole forms: a study via non-equilibrium Green’s function formalism and density functional theory

    Journal of the Iranian Chemical Society · 2026-05-01

    Mohammad Reza Vakili, Amin Hamedian, Ayoub Kanaani, Silvia Antonia Brandán, Mahmood Akbari, M. Mâaza

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  22. Propagation and Interactions of Cos Gaussian Beams in Biased Photovoltaic Lithium Niobate Crystals: An Ab Initio Study

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  23. Growth, Third-Order Nonlinear Optical, Thermal and Quantum Chemical Investigation of L-Ornithine Monohydrochloride Single Crystals

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  24. Insights into solvent effects on molecular properties, physicochemical parameters, NLO behaviour, and Molecular docking of Rhodocoranes F-J: A computational study

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  25. Quercetin derivatives from Camellia sinensis for the discovery of anticancer compound against P-glycoprotein-mediated multidrug resistance: a computational approach

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  26. Structural modulation of dual optical functionalities in acridine-based chalcone derivatives

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  27. Design, spectroscopic characterization, and computational analysis of a novel cytosinium malonate monohydrate crystal for nonlinear optical applications

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  28. Plasmonic branching and field localization in noble metal nano trees for ultrafast optical limiting applications

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  29. Theoretical insights into the electronic structure and NBO features driving nonlinear optical enhancement in the donor–π–acceptor system of OPPh3py

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  30. Experimental and first-principles investigation of 3-cyanopyridinium perchlorate: A new semi-organic crystal with enhanced optical and third-order nonlinear optical properties

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    Aasis Dhamala, Kintali Manohor Prasad, S. Divagar, P. Srinivasan, Rajalingam Thangavel

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

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