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RESEARCH PAPER · New Journal of Chemistry · 2022

Bis-TTF-Ge derivatives: promising linear and nonlinear optical properties, a theoretical investigation

Dalila Kamli, Douniazed Hannachi, Djamila Samsar, Henry Chermette

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Bis-TTF-Ge derivatives: promising linear and nonlinear optical properties, a theoretical investigationOriginalSingle vacancy-defect endohedral metallofullerene-superhalogens: molecular topology and nonlinear optical responses of Na@C59[9-4]([8-5])-AlX 4 (X = Cl, Br) systems3Single Vacancy-Defected Endohedral Metallofullerene-Superhalogen: Molecular Topology and Nonlinear Optical Property of Na@C59[9-4]([8-5])-Alx4 (X=Cl, Br) Systems0The effect of resonance-assisted hydrogen bond on the second-order nonlinear optical properties of pyridine hydrazone photoswitches: a quantum chemistry investigation27Theoretical survey on the electronic, linear and nonlinear optical properties of substituted benzenes and polycondensed π-systems. A density functional theory study11Oxovanadium and copper complexes of new unsymmetrically tetradentate ligands: X- ray structure, theoretical and NLO properties, catalytic oxidation and bromoperoxidase activities22Synthesis, crystal structure, theoretical studies and biological evaluation of nickel(II) complex derived from N2O2 tetradentate Schiff base19Synthesis, XRD/HSA‐Interactions, QTAIM Analysis, Optical and Nonlinear Optical Responses Studies of Cu(II) Complex with the Schiff Base Ligand Derived from 5‐Bromosalicylaldehyde8Five-membered ring systems: With O and S (Se, Te) atoms0Understanding the second and third order nonlinear optical responses of M@b 66/64 Al 12 N 12 : a comprehensive DFT and TD-DFT study29A computational study on the second-order nonlinear optical response of a new unsymmetrical oxovanadium complex7Theoretical Insights into the Structural and Optical Properties of D−π–A-based Cyanostilbene Systems of α and β Variants7Cu(II)-bis(benzoylacetonate) complexes as potential inhibitors for tubulin polymerization: synthesis, crystal structure, spectral characterization, HSA, DFT, molecular docking studies, and antioxidant activity4Synthesis, Spectroscopic, SC-XRD/DFT and Nonlinear Optical Response of New Halogenated Schiff Base Ligand and its Square Planar Complexes5Influence of central heteroatom and donor or acceptor groups on the linear and nonlinear optical properties of epindolidione derivatives using DFT study4Electronic and optical properties of copper nanostructures for advanced applications6A hydrazine-hydroxy-pyran-2-one derivatives as a potential anticancer and antibacterial agent: synthesis, spectroscopic, SC-XRD, DFT/TD-DFT, Hirshfeld surface analysis, in silico molecular docking and nonlinear optical responses studies6Predicting and controlling the second-order NLO response in a new class of multi-decker sandwich clusters {µ-B2H2S2Pd(Cl)2}-(CoCp) n, (n = 2 to 5)5Optical and nonlinear optical properties of rippled C84 derivatives comprising cyclically fused nonbenzenoid rings0Synthesis, crystal structure, theoretical calculations, linear and nonlinear optical response of new 2-(thiophen-3-ylmethyl)-1h-benzo[d]imidazole ligand and its binuclear copper complex4Synthesis, characterization, Hirshfeld surface analysis, DFT, and nonlinear optical properties of novel unsymmetrically substituted 1,3,5-triazinanes0A new fluorinated hydrazone derivative as a multitarget therapeutic agent: Synthesis, crystal structure, spectroscopic characterization, Hirshfeld surface analysis, DFT/TD-DFT studies, NLO properties, in silico molecular docking, ADMET profiling, and biomimetic oxidation activity6Synthesis, crystal structure, tautomerism, DFT calculations, nonlinear optical properties, and molecular docking studies of a novel schiff base: (Z)-3-(benzyloxy)-6-(((3-hydroxyphenyl)amino)methylene)cyclohexa-2,4-dien-1-one1Cu-, Zn-melophen or salophen complexes? Comparative prediction of the first-order molecular hyperpolarizability based on a DFT approach1A density functional theory study on the second-order nonlinear optical responses of diphenylamine-substituted tris(2,4,6-trichlorophenyl)methyl radicals0Structural, linear, and nonlinear optical properties of ortho -carboranyl luminophores: insights from DFT and TD-DFT studies2Tuning Nonlinear Optical and Photovoltaic Properties of Amino-Acid-based ABX₃ Perovskites0Tuning Nonlinear Optical and Photovoltaic Properties of Amino-Acid-based ABX₃ Perovskites0Tuning Nonlinear Optical and Photovoltaic Properties of Amino-Acid-based ABX₃ Perovskites0Synthesis and physicochemical characterization of a promising novel nonlinear optical ((E)-N1-(1H-pyrrol-2-yl)methylene)nicotinohydrazide single crystal with waveguide features1Combined Experimental and DFT Investigations of a Copper(II) Schiff Base Complex: Electrocatalytic Activity and Optical Properties1Synthesis, crystallographic elucidation, spectroscopic analysis, magnetic properties, and quantum chemical investigations of a New Pyran-2-One derived Schiff base ligand and its dysprosium 3D network0Controlling octupolar nonlinear response and energy conversion through light-induced spiro-mero isomerization in xanthene derivatives1Molecular Control of Second- and Third-Order Nonlinearities in Tetrathiafulvalene–Quinone Dyads and Triads0A computational study of substituent modulation on axially chiral AHR2 derivatives: electronic structure, second-order nonlinear optical responses, and charge transport properties0Nickel and oxovanadium complexes as biomimetic catalysts in bromination reaction: A new approach for hydrogen peroxide detection in water0Tuning nonlinear optical and photovoltaic properties of amino-acid-based ABX3 perovskites0

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  1. Single vacancy-defect endohedral metallofullerene-superhalogens: molecular topology and nonlinear optical responses of Na@C59[9-4]([8-5])-AlX 4 (X = Cl, Br) systems

    New Journal of Chemistry · 2023-01-01

    Nabil Omri, Néji Besbes, Yuxiang Bu

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  2. Single Vacancy-Defected Endohedral Metallofullerene-Superhalogen: Molecular Topology and Nonlinear Optical Property of Na@C59[9-4]([8-5])-Alx4 (X=Cl, Br) Systems

    SSRN Electronic Journal · 2023-01-01

    Nabil Omri, Néji Besbes, Yuxiang Bu

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  3. The effect of resonance-assisted hydrogen bond on the second-order nonlinear optical properties of pyridine hydrazone photoswitches: a quantum chemistry investigation

    New Journal of Chemistry · 2023-01-01

    Douniazed Hannachi, Noureddine Khelfaoui, Meriem Zaidi, Diha Yahiaoui, Salima Lakehal, Christophe Morell, Henry Chermette

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  4. Theoretical survey on the electronic, linear and nonlinear optical properties of substituted benzenes and polycondensed π-systems. A density functional theory study

    Computational and Theoretical Chemistry · 2023-03-17

    Mahnaz Jabbarzadeh Sani

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  5. Oxovanadium and copper complexes of new unsymmetrically tetradentate ligands: X- ray structure, theoretical and NLO properties, catalytic oxidation and bromoperoxidase activities

    Journal of Molecular Structure · 2023-06-20

    Djihed Boucherabine, Moufida Merzougui, Douniazed Hannachi, Massimo Melchiorre, Gabriella Pinto, Kamel Ouari

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  6. Synthesis, crystal structure, theoretical studies and biological evaluation of nickel(II) complex derived from N2O2 tetradentate Schiff base

    Journal of Molecular Structure · 2023-08-09

    Naouel Boudraa, Rachida Assabaa, Nadir Ghichi, Douniazed Hannachi, Amel Djedouani, Khairedine Kraim, Imad Kashi, Aurélien Crochet, Helen Stoeckli-Evans

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  7. Synthesis, XRD/HSA‐Interactions, QTAIM Analysis, Optical and Nonlinear Optical Responses Studies of Cu(II) Complex with the Schiff Base Ligand Derived from 5‐Bromosalicylaldehyde

    ChemistrySelect · 2023-11-14

    Wafa Lamiri, Raziqa Djaafer‐Moussa, Layachi Merabet, Fatima Setifi, Lakhemici Kaboub, Douniazed Hannachi

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  8. Five-membered ring systems: With O and S (Se, Te) atoms

    Progress in heterocyclic chemistry · 2024-01-01

    R. A. Aitken

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  9. Understanding the second and third order nonlinear optical responses of M@b 66/64 Al 12 N 12 : a comprehensive DFT and TD-DFT study

    New Journal of Chemistry · 2024-01-01

    Meriem Zaidi, Douniazed Hannachi, Nahla Chaoui, Henry Chermette

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  10. A computational study on the second-order nonlinear optical response of a new unsymmetrical oxovanadium complex

    Journal of Molecular Structure · 2024-03-30

    Moufida Merzougui, Moufida Merzougui, Souad Dekar, Kamel Ouari, Kamel Ouari, Douniazed Hannachi

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  11. Theoretical Insights into the Structural and Optical Properties of D−π–A-based Cyanostilbene Systems of α and β Variants

    ACS Omega · 2024-05-15

    Cherumannil Femina, Pookkottu K. Sajith, Karunakaran Remya, Reji Thomas, Rajadurai Vijay Solomon

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  12. Cu(II)-bis(benzoylacetonate) complexes as potential inhibitors for tubulin polymerization: synthesis, crystal structure, spectral characterization, HSA, DFT, molecular docking studies, and antioxidant activity

    Structural Chemistry · 2024-06-27

    Abdenour Guerraoui, Meriem Goudjil, Amel Djedouani, Amani Direm, Abdelhalim Boussaa, Douniazed Hannachi, Elvira Fantechi, G. Ruani, A. Boumaza

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  13. Synthesis, Spectroscopic, SC-XRD/DFT and Nonlinear Optical Response of New Halogenated Schiff Base Ligand and its Square Planar Complexes

    Journal of Molecular Structure · 2024-09-19

    Wafa Lamiri, Abderezak Addala, Layachi Merabet, Raziqa Djaafer‐Moussa, Yaakoub Saadallah, Fatima Setifi, Lakhemici Kaboub, Douniazed Hannachi

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  14. Influence of central heteroatom and donor or acceptor groups on the linear and nonlinear optical properties of epindolidione derivatives using DFT study

    Chemical Physics · 2024-12-21

    Pallavi N. Rekhate, Praful S. Patil, Tanaya G. Thakare, Sourav N. Devatkar, Nagaiyan Sekar

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  15. Electronic and optical properties of copper nanostructures for advanced applications

    New Journal of Chemistry · 2025-01-01

    Ragheb Khalil Bouriche, Douniazed Hannachi, Amel Messai, Christophe Morell, Amor Azizi, Henry Chermette

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  16. A hydrazine-hydroxy-pyran-2-one derivatives as a potential anticancer and antibacterial agent: synthesis, spectroscopic, SC-XRD, DFT/TD-DFT, Hirshfeld surface analysis, in silico molecular docking and nonlinear optical responses studies

    Molecular Physics · 2025-01-14

    Messaoud Yahiaoui, Salima Tabti, Abdenour Guerraoui, Amel Djedouani, Douniazed Hannachi, Mouloud Laidoudi, Ismail Warad, Helen Stoeckli-Evans, Solenne Fleutot, Tahani Mazyad Almutairi, Mohammad Shahidul Islam

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  17. Predicting and controlling the second-order NLO response in a new class of multi-decker sandwich clusters {µ-B2H2S2Pd(Cl)2}-(CoCp) n, (n = 2 to 5)

    Journal of Photochemistry and Photobiology A Chemistry · 2025-05-30

    Meriem Zaidi, Douniazed Hannachi, Djamila Samsar, Guillaume Hoffmann, Henry Chermette

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  18. Optical and nonlinear optical properties of rippled C84 derivatives comprising cyclically fused nonbenzenoid rings

    Chemical Physics · 2025-06-05

    Cheng Ma, Lijing Gong, Wan‐Feng Lin, Youjun Liu, Dan Yu

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  19. Synthesis, crystal structure, theoretical calculations, linear and nonlinear optical response of new 2-(thiophen-3-ylmethyl)-1h-benzo[d]imidazole ligand and its binuclear copper complex

    Journal of Molecular Structure · 2025-07-02

    Raziqa Djaafer‐Moussa, Lakhemici Kaboub, Meriem Zaidi, Layachi Merabet, Fabrice Pointillart, Fatima Setifi, Abelkrim Gouasmia, Nour El Houda Loucif, Douniazed Hannachi

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  20. Synthesis, characterization, Hirshfeld surface analysis, DFT, and nonlinear optical properties of novel unsymmetrically substituted 1,3,5-triazinanes

    Structural Chemistry · 2025-09-30

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  21. A new fluorinated hydrazone derivative as a multitarget therapeutic agent: Synthesis, crystal structure, spectroscopic characterization, Hirshfeld surface analysis, DFT/TD-DFT studies, NLO properties, in silico molecular docking, ADMET profiling, and biomimetic oxidation activity

    Journal of Molecular Structure · 2025-10-01

    Chaima MAOUCHE, Salima Tabti, Douniazed Hannachi, Amel Djedouani, Tinhinane LOUAILECHE, Abdenour Guerraoui, Sarra GOUDJIL, Mohamed Larbi Medjroubi, Olivier Jeannin, Helen Stoeckli-Evans

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  22. Synthesis, crystal structure, tautomerism, DFT calculations, nonlinear optical properties, and molecular docking studies of a novel schiff base: (Z)-3-(benzyloxy)-6-(((3-hydroxyphenyl)amino)methylene)cyclohexa-2,4-dien-1-one

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  23. Cu-, Zn-melophen or salophen complexes? Comparative prediction of the first-order molecular hyperpolarizability based on a DFT approach

    Molecular Physics · 2025-12-22

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  24. A density functional theory study on the second-order nonlinear optical responses of diphenylamine-substituted tris(2,4,6-trichlorophenyl)methyl radicals

    New Journal of Chemistry · 2026-01-01

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  25. Structural, linear, and nonlinear optical properties of ortho -carboranyl luminophores: insights from DFT and TD-DFT studies

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  26. Tuning Nonlinear Optical and Photovoltaic Properties of Amino-Acid-based ABX₃ Perovskites

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  27. Tuning Nonlinear Optical and Photovoltaic Properties of Amino-Acid-based ABX₃ Perovskites

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  28. Tuning Nonlinear Optical and Photovoltaic Properties of Amino-Acid-based ABX₃ Perovskites

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  29. Synthesis and physicochemical characterization of a promising novel nonlinear optical ((E)-N1-(1H-pyrrol-2-yl)methylene)nicotinohydrazide single crystal with waveguide features

    Journal of Molecular Structure · 2026-01-15

    V. Meenatchi, Yazan M. Allawi, Sang Jo Lee, Chong Hoon Kwak, Sung Soo Han

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  30. Combined Experimental and DFT Investigations of a Copper(II) Schiff Base Complex: Electrocatalytic Activity and Optical Properties

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  31. Synthesis, crystallographic elucidation, spectroscopic analysis, magnetic properties, and quantum chemical investigations of a New Pyran-2-One derived Schiff base ligand and its dysprosium 3D network

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  32. Controlling octupolar nonlinear response and energy conversion through light-induced spiro-mero isomerization in xanthene derivatives

    Journal of Photochemistry and Photobiology A Chemistry · 2026-05-20

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  33. Molecular Control of Second- and Third-Order Nonlinearities in Tetrathiafulvalene–Quinone Dyads and Triads

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  34. A computational study of substituent modulation on axially chiral AHR2 derivatives: electronic structure, second-order nonlinear optical responses, and charge transport properties

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  35. Nickel and oxovanadium complexes as biomimetic catalysts in bromination reaction: A new approach for hydrogen peroxide detection in water

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  36. Tuning nonlinear optical and photovoltaic properties of amino-acid-based ABX3 perovskites

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