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[1]
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Design of new first and fifth generation OLED emitters by doping 12,12-dimethyl-7-phenyl-7,12-dihydrobenzo[a]acridine-3-carbonitrile (BACN): DFT study
Synthetic Metals,
2025
DOI:10.1016/j.synthmet.2025.117879
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[2]
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Exploring the structural, vibrational, thermal, and nonlinear optical properties of a novel Cu(II) complex of 6-fluoro-pyridine-2-carboxylic acid
Journal of Molecular Structure,
2025
DOI:10.1016/j.molstruc.2025.142707
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[3]
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Intrinsic Catalytic Properties of ZEZ N8– for Oxygen Reduction Reactions in Both Alkaline and Acidic Media
Energy & Fuels,
2025
DOI:10.1021/acs.energyfuels.5c00882
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[4]
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Intrinsic electro-optical and thermodynamic properties of 4,4′-Bis(N-carbazolyl)-1,1′-biphenyl (CBP) as a potential candidate for nonlinear optical applications: a DFT investigation
Discover Applied Sciences,
2025
DOI:10.1007/s42452-025-07291-9
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[5]
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DFT study of co-doping effects on the electronic, optical, transport, and thermodynamic properties of (5,5) SWCNTs for photovoltaic and photonic applications
Chemical Physics Impact,
2025
DOI:10.1016/j.chphi.2024.100810
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[6]
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Crafting optical wonders: The interplay of electron push–pull dynamics and π-conjugation in non–linear optics
Next Materials,
2025
DOI:10.1016/j.nxmate.2025.101239
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[7]
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DFT study of the intrinsic electronic, optical, NBO, transport, and thermodynamic properties of 12,12-dimethyl-7-phenyl-7,12-dihydrobenzo[a]acridine-3-carbonitrile (BACN)
Chinese Journal of Physics,
2024
DOI:10.1016/j.cjph.2024.04.031
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[8]
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Molecular designing and structural tuning of derivatives of 4,7-divinyl-1H-benzo[b]silole for optoelectronic properties using DFT and TD-DFT methods
Theoretical Chemistry Accounts,
2024
DOI:10.1007/s00214-024-03152-7
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[9]
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Theoretical Investigation of the Nonlinear Optical and Charge Transport Properties of N-(4-Methoxybenzylidene) Isonicotinohydrazone and Some of Its Derivatives: A DFT and TD-DFT Study
Advances in Materials Science and Engineering,
2023
DOI:10.1155/2023/6588603
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[10]
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A DFT and TD-DFT Study of Two Hydralazine Derivatives for Organic Solar Cells and Nonlinear Optical Applications
Journal of Chemistry,
2023
DOI:10.1155/2023/2162991
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[11]
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A DFT and TD-DFT study of charge transport and non-linear optical properties of N-(4- methoxybenzylidene)isonicotinohydrazone, 2,2’-bipyridine and their Fe2+, Ni2+, Cu2+, Pd2+ and Pt2+ complexes
Journal of Chemical Sciences,
2022
DOI:10.1007/s12039-022-02060-2
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[12]
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A Tetracyanobutadiene Spirobifluorene: Synthesis, Enantiomeric Resolution and Chiroptical Properties
European Journal of Organic Chemistry,
2022
DOI:10.1002/ejoc.202101333
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