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RESEARCH PAPER · Scientific Reports · 2025

Unraveling the NLO potential of isoquinoline functionalized chromophores via molecular modeling using DFT/TD-DFT approaches

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Unraveling the NLO potential of isoquinoline functionalized chromophores via molecular modeling using DFT/TD-DFT approachesOriginalSymmetrical D–π–A–π–D indanone dyes: a new design for nonlinear optics and cyanide detection2Synthesis, structural characterisation, DFT analysis and conductivity studies of protonated 4-(2-bromophenyl)thiosemicarbazide dopant with carboxymethyl cellulose (CMC)1Dissecting the electron mobility and physical mechanisms of Y series acceptors with central hybridization substitutions5Kojibiose as a sustainable bioactive molecule: Experimental and DFT insights into antibacterial activity and electronic properties0Exploring the impact of substituents and π-conjugation on structural, optical and nonlinear optical studies in ferrocene-appended D-π-A and D-D’-π-A chromophores4Solvent-driven modulation of structural and nonlinear optical properties of a novel hydrazide derivative: synthesis, DFT, and TD-DFT study1Quantum Chemical Evidence for Localized O1–C5=C4 Reactivity in 2,3-Dihydrofuran0A cheminformatics and DFT exploration of a brominated sulfonamide with nonlinear optical response and preliminary in silico bioactivity assessment0Dielectric-Driven Modulation of Electronic Structure, Optical Absorption, and Vibrational Force Constants in 2A3M5NP: A DFT and TD-DFT Investigation0Solvent-induced optical behavior of aminoflavone derivatives for optoelectronic applications: insights from spectroscopy and quantum chemical calculations0The static nonlinear optical properties of imidazole-based π-Conjugated Scaffolds in Organic Electronics: Experimental synthesis and theoretical investigation0

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  1. Symmetrical D–π–A–π–D indanone dyes: a new design for nonlinear optics and cyanide detection

    Beilstein Journal of Organic Chemistry · 2026-01-14

    Ergin Keleş, Alberto Barsella, Nurgül Seferoğlu, Zeynel Seferoğlu, Burcu Aydıner

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  2. Synthesis, structural characterisation, DFT analysis and conductivity studies of protonated 4-(2-bromophenyl)thiosemicarbazide dopant with carboxymethyl cellulose (CMC)

    Journal of Molecular Structure · 2026-01-21

    Teo Lie Vian, Uwaisulqarni M. Osman, Suhana Arshad B, Nur Maisarah Batrisyia Mohd Bahaudin, Nurul Faeqah Mazalan, M. I. N. Isa

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  3. Dissecting the electron mobility and physical mechanisms of Y series acceptors with central hybridization substitutions

    Solar Energy · 2026-01-23

    Long Zhang, Yu Zhang, Minmin Chen, Xuefei Pan, Peng Song, Yuanzuo Li

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  4. Kojibiose as a sustainable bioactive molecule: Experimental and DFT insights into antibacterial activity and electronic properties

    Journal of Molecular Structure · 2026-02-03

    Jeffrin Ja Laura, P. Rajesh, S. Kayashrini, S. Bala Abirami

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  5. Exploring the impact of substituents and π-conjugation on structural, optical and nonlinear optical studies in ferrocene-appended D-π-A and D-D’-π-A chromophores

    Scientific Reports · 2026-02-18

    Vadakkalur Sampath Chithra, Selvam Prabu, P. P. Sanak Archana, Nallasamy Palanisami

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  6. Solvent-driven modulation of structural and nonlinear optical properties of a novel hydrazide derivative: synthesis, DFT, and TD-DFT study

    Computational and Theoretical Chemistry · 2026-03-23

    Jenia Afrin Tanni, Md. Sohel Rana, Md. Abdur Rakib, Sultana Shakila Khan, Md. Abdul Alim, Dr Tapan Kumar Biswas, Md. Belayet Hossain Howlader, Md. Chanmiya Sheikh, Ennio Zangrando, Md. Rezaul Haque Ansary

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  7. Quantum Chemical Evidence for Localized O1–C5=C4 Reactivity in 2,3-Dihydrofuran

    Research Square · 2026-06-05

    Khakendra Basnet, Jeevan Ghimire, Bhijan Neupane

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  8. A cheminformatics and DFT exploration of a brominated sulfonamide with nonlinear optical response and preliminary in silico bioactivity assessment

    Molecular Diversity · 2026-07-04

    Bhijan Neupane, Khakendra Basnet, Jeevan Ghimire, Suresh Kumar Dhungel

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  9. Dielectric-Driven Modulation of Electronic Structure, Optical Absorption, and Vibrational Force Constants in 2A3M5NP: A DFT and TD-DFT Investigation

    Al-Noor Journal of Engineering Management and Computer Science · 2026-07-18

    Zainab Kalfah Mansi

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  10. Solvent-induced optical behavior of aminoflavone derivatives for optoelectronic applications: insights from spectroscopy and quantum chemical calculations

    Journal of Photochemistry and Photobiology A Chemistry · 2026-08-24

    Mohd. Suhail, Nisha Fatma, Pankaj Pant, Rakesh Chandra Joshi, Nupur Pandey, Sanjay Pant

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  11. 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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