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RESEARCH PAPER · Materials Chemistry and Physics · 2021

Phosphates branching effect on the structure, linear and NLO properties of linear phosphazenes

Djebar Hadji

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Phosphates branching effect on the structure, linear and NLO properties of linear phosphazenesOriginalSynthesis, Characterization, Linear and NLO Properties of Novel N-(2,4-Dinitrobenzylidene)-3-Chlorobenzenamine Schiff Base: Combined Experimental and DFT Calculations43Synthesis, characterization and DFT calculations of linear and NLO properties of novel (Z)-5-benzylidene-3-N(4-methylphenyl)-2-thioxothiazolidin-4-one52Synthesis, spectroscopic characterization, crystal structure, Hirshfeld surface analysis, linear and NLO properties of new hybrid compound based on tin fluoride oxalate and organic amine molecule (C12N2H9)2[SnF2(C2O4)2]2H2O54Linear and nonlinear optical properties of anhydride derivatives: A theoretical investigation31Theoretical insights into the nonlinear optical properties of cyclotriphosphazene (P3N3Cl6), tris(4–hydroxyphenyl) ethane and their various inorganic–organic hybrid derivatives41Efficient NLO Materials Based on Poly(ortho-anisidine) and Polyaniline: A Quantum Chemical Study41Enhancement in Nonlinear Optical Response of Oligothiophenes by Induction of Polarons5Synthesis and characterization of novel thiosemicarbazide for nonlinear optical applications: combined experimental and theoretical study29Theoretical design of transition metal-doped oxo-triarylmethyl as a disposable platform for adsorption of ibuprofen22Effect of charge transfer on the first hyper-polarizability of N,N-dimethylaniline and julolidine: a DFT based comparative study6Comprehensive quantum chemical study of the associative complex of para-aminobenzoic acid and 7-diethylamino 4-methyl coumarin by adsorption and aromatic bridges11Deeper Insights on the Nonlinear Optical Properties of O-acylated Pyrazoles33Understanding the role of symmetric/asymmetric curcuminoids in designing efficient optical, nonlinear optical and photovoltaic materials21Nonlinear optical and antimicrobial activity of N-acyl glycine derivatives33Comprehensive Mechanistic Analysis of the Ring-Opening Polymerization of [PCl2N]3 Using Quantum Mechanical Calculations5Nonlinear optical properties of azo sulfonamide derivatives45Chalcone derivatives with strong nonlinear optical activity31Remarkable enhancement of the nonlinear optical behavior towards asymmetric substituted D–π–A dithiophene–based compounds5DFT insights into the nonlinear optical properties of azulene-stilbene dyads for photonics and optoelectronics4Quantum chemical exploration of linear and nonlinear optical characteristics in C-acylated pyrazoles19Investigating spectroscopy and optical responses in azo and non-azo polymeric compounds: a theoretical approach1Synthesis and Characterization of Novel Chalcone with good Nonlinear Optical Properties29Exploration of rutin derivatives as potential inhibitors of prostate cancer signaling pathways: A comprehensive in-silico study4Defect state enhanced nonlinear absorption and optical limiting behaviour of erbium doped silver molybdate nanostructures18Investigating the molecular interactions of two long-chain PFASs with human serum albumin: Insights from multispectral analysis and computational methods4Analyzing Structure–Nonlinear Optical Relationships in Phenols19Screening the nonlinear optical properties of reference esters15Comprehensive analysis of crystal structure, thermal stability, optical and dielectric properties of the hybrid compound (C6H11N3O2)(H2PO4)20Nonlinear Optical Features of Phenol Red Dye in Different Solvent Media Using Z-scan and Density Functional Theory5Nonlinear optical properties of chalcone derivatives using hybrid experimental and density functional theory methods9Computational study of nonlinear optical properties of dihydropyridine analogue (1,4-DHP-CHO) using DFT method5Investigation of the Influence of Solvent Polarity and Temperature on the Vibrational Spectra, Photophysical Properties, Optical, and Thermodynamic Characteristics of 1-Benzofuran: A Density Functional Theory Approach4Exploring the Nonlinear Optical Properties of Difluorobenzyl Derivatives: Synthesis and DFT Analysis0Third‐Order Nonlinear Optical Studies of (2E)‐2‐(3,4‐Dimethoxybenzylidene)‐3,4‐Dihydronaphthalen‐1(2H)‐One Chalcone Derivative using Z‐Scan Technique and DFT Method3Investigation of structural and conformational stability, electronic transition, NLO, FMO, and DSSC parameters of trans-dichloro-nitro chalcone isomers: a DFT insight8Chlorophyll encapsulation and D2O solutions: linear and nonlinear optical properties and DFT calculations2Synthesis of Vanillin derivative Schiff's bases from threonine, and valine: Structural study and multiscale computational modeling3Near-Infrared-Absorbing B-N Lewis Pair-Functionalized Anthracene Derivatives: Electronic Structure and Second-Order NLO Properties0A density functional theory-based exploration of structure–property relationships in fluorinated antiferroelectric liquid crystal compounds6Thermodynamic and Electronic Stability of Alkalides Based on Tetraza-18-Crown-6 Ether Complexes for Enhanced Nonlinear Optical Performance7Antitumor, biological and nonlinear optical activities of novel thiazolidines8Hexamine metalides: Redefining nonlinear optics with record-breaking hyperpolarizability4CAM-B3LYP prediction of nonlinear optical properties in 1, 6- and 2, 7-(pyrene)n oligomers1Nonlinear optical response of Pristine and Halogen-Doped Diisopropylammonium Bromide: a theoretical approach2Synthesis, characterization and molecular insights towards antidiabetic profiling of novel curcumin-derived Schiff base metal complexes3Phosphorus-nitrogen compounds: Part 82. Experimental and computational studies of (p-dimethylamino)benzylspiro-(N/N)-cyclotriphosphazene derivatives1Novel monocarbonyl curcumin analogues: Synthesis, Hirschfeld charges, electrostatic potential and nonlinear optical activities0Exploring the NLO potential of new designed thieno[2,3-b]indole-based derivatives via donor group modification: a DFT study on static and frequency-dependent NLO properties3Charge-localized aza-12-crown based alkalides with exceptional nonlinear optical response2Theoretical study of linear and nonlinear optical properties of ethanamide derivatives1Exploration of impact of acceptor moieties on nonlinear optical characteristics into triphenylamine based organic materials: DFT study0Exploration of NLO potential in phenanthroimidazole-based non-fullerene chromophores: a frequency-dependent modulation of D–π–A architecture via DFT/TDDFT studies0Molecular modeling of [15]anen5 based alkaline earthides to explore their electronic and nonlinear optical properties0Advances in Imidazolate-Based Hybrid Organic–Inorganic Salts: Synthesis, Thermal, Conductivity, and Nonlinear Optical Responses0Theoretical insights into the electronic structure and NBO features driving nonlinear optical enhancement in the donor–π–acceptor system of OPPh3py0Third‐Order Nonlinear Optical Studies of 4‐Methoxybenzylammonium Nitrate (4MBAN) Using Z‐Scan Technique and the DFT Method0

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  1. Synthesis, Characterization, Linear and NLO Properties of Novel N-(2,4-Dinitrobenzylidene)-3-Chlorobenzenamine Schiff Base: Combined Experimental and DFT Calculations

    Journal of Electronic Materials · 2021-06-18

    Abdelmadjid Benmohammed, Djebar Hadji, Abdelkrim Guendouzi, Younes Mouchaal, Ayada Djafri, Abdelbasset Khelil

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  2. Synthesis, characterization and DFT calculations of linear and NLO properties of novel (Z)-5-benzylidene-3-N(4-methylphenyl)-2-thioxothiazolidin-4-one

    Journal of Sulfur Chemistry · 2021-07-13

    Toufik Bensafi, Djebar Hadji, Ahmed Yahiaoui, Kadda Argoub, Aïcha Hachemaoui, Abdelbassat Kenane, Benamar Baroudi, Khaled Toubal, Ayada Djafri, Ali Mustapha Benkouider

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  3. Synthesis, spectroscopic characterization, crystal structure, Hirshfeld surface analysis, linear and NLO properties of new hybrid compound based on tin fluoride oxalate and organic amine molecule (C12N2H9)2[SnF2(C2O4)2]2H2O

    Journal of Molecular Structure · 2021-08-30

    Rima Gheribi, Djebar Hadji, Rochdi Ghallab, Meriem Medjani, Meriem Benslimane, Chahrazed Trifa, Georges Dénès, Hocine Mérazig

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  4. Linear and nonlinear optical properties of anhydride derivatives: A theoretical investigation

    Chemical Data Collections · 2021-12-08

    Yahiaoui Bekki, Djebar Hadji, Abdelkrim Guendouzi, Houari Brahim, Mohammed Elkeurti

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  5. Theoretical insights into the nonlinear optical properties of cyclotriphosphazene (P3N3Cl6), tris(4–hydroxyphenyl) ethane and their various inorganic–organic hybrid derivatives

    Journal of Materials Science · 2022-03-25

    Majid Basharat, Djebar Hadji

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  6. Efficient NLO Materials Based on Poly(ortho-anisidine) and Polyaniline: A Quantum Chemical Study

    Journal of Electronic Materials · 2022-11-05

    Abdelbassat Kenane, Djebar Hadji, Kadda Argoub, Ahmed Yahiaoui, Aïcha Hachemaoui, Khaled Toubal, Ali Mustapha Benkouider, Oana Rasoga, Anca I. Stanculescu, Aurelian Catalin Galca

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  7. Enhancement in Nonlinear Optical Response of Oligothiophenes by Induction of Polarons

    ACS Applied Electronic Materials · 2023-06-13

    Iqra Ejaz, Sehrish Sarfaraz, Khurshid Ayub

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  8. Synthesis and characterization of novel thiosemicarbazide for nonlinear optical applications: combined experimental and theoretical study

    Revue Roumaine de Chimie · 2023-09-28

    Djebar Hadji, Abdelmadjid Benmohammed, Younes Mouchaal, Ayada Djafri

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  9. Theoretical design of transition metal-doped oxo-triarylmethyl as a disposable platform for adsorption of ibuprofen

    Journal of Molecular Graphics and Modelling · 2023-10-09

    Sadegh Kaviani, Mohammad Khajavian, Пиянзина Ирина Ивановна, Oleg V. Nedopekin, Tayurskii Dmitrii Albertovich

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  10. Effect of charge transfer on the first hyper-polarizability of N,N-dimethylaniline and julolidine: a DFT based comparative study

    Journal of Molecular Modeling · 2023-10-27

    Usha Mandal, Hasibul Beg, Ajay Misra

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  11. Comprehensive quantum chemical study of the associative complex of para-aminobenzoic acid and 7-diethylamino 4-methyl coumarin by adsorption and aromatic bridges

    Journal of Molecular Modeling · 2024-01-12

    Shradha Lakhera, Meenakshi Rana, Kamal Devlal

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  12. Deeper Insights on the Nonlinear Optical Properties of O-acylated Pyrazoles

    Journal of Electronic Materials · 2024-02-16

    Djebar Hadji, Toufik Bensafi

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  13. Understanding the role of symmetric/asymmetric curcuminoids in designing efficient optical, nonlinear optical and photovoltaic materials

    Optical and Quantum Electronics · 2024-02-18

    Shabbir Muhammad, Sadia Riaz, Shafiq urRehman, Shamsa Bibi, Abdullah Godran Al-Sehemi, H. Algarni, Aijaz Rasool Chaudhry

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  14. Nonlinear optical and antimicrobial activity of N-acyl glycine derivatives

    Journal of Molecular Liquids · 2024-02-20

    Nour El Houda Nourai, Fatiha Sebih, Djebar Hadji, Fatima Zohra Allal, Soulef Dib, Nadia Kambouche, Valérie Rolland, Salima Bellahouel

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  15. Comprehensive Mechanistic Analysis of the Ring-Opening Polymerization of [PCl2N]3 Using Quantum Mechanical Calculations

    Macromolecules · 2024-03-07

    Yuan Xue, Carrie R. Salmon, Susan Ramlo, Weiyuan Chen, Valentin Gogonea, Claire A. Tessier

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  16. Nonlinear optical properties of azo sulfonamide derivatives

    Journal of Molecular Modeling · 2024-04-01

    Djebar Hadji, Benamar Baroudi, Toufik Bensafi

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  17. Chalcone derivatives with strong nonlinear optical activity

    Journal of Optics · 2024-06-17

    Djebar Hadji, Toufik Bensafi, Benamar Baroudi

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  18. Remarkable enhancement of the nonlinear optical behavior towards asymmetric substituted D–π–A dithiophene–based compounds

    Journal of Molecular Modeling · 2024-07-27

    Saadia Haq, Areej Tariq, Salma Naz, Saba Abid, Muhammad Nadeem Akhtar, Saifullah Bullo, Norah Saad Alhokbany, Sarfraz Ahmed

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

    Journal of Molecular Liquids · 2024-09-19

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

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  20. Quantum chemical exploration of linear and nonlinear optical characteristics in C-acylated pyrazoles

    Optical and Quantum Electronics · 2024-12-05

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  21. Investigating spectroscopy and optical responses in azo and non-azo polymeric compounds: a theoretical approach

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  22. Synthesis and Characterization of Novel Chalcone with good Nonlinear Optical Properties

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  23. Exploration of rutin derivatives as potential inhibitors of prostate cancer signaling pathways: A comprehensive in-silico study

    Biochemical and Biophysical Research Communications · 2024-12-31

    Shristi Modanwal, Ashutosh Mishra, Nidhi Mishra, Nidhi Mishra

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  24. Defect state enhanced nonlinear absorption and optical limiting behaviour of erbium doped silver molybdate nanostructures

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    B. Binish, K. Mani Rahulan, T.C. Sabari Girisun, Nisha S. Panicker

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  25. Investigating the molecular interactions of two long-chain PFASs with human serum albumin: Insights from multispectral analysis and computational methods

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    Yao Wu, Erdeng Du, Xichen Wang, Rui Ma, Xuewen Cai, Rutao Cai, Zheng Lu, Mingguo Peng

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  26. Analyzing Structure–Nonlinear Optical Relationships in Phenols

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  27. Screening the nonlinear optical properties of reference esters

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  28. Comprehensive analysis of crystal structure, thermal stability, optical and dielectric properties of the hybrid compound (C6H11N3O2)(H2PO4)2

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  29. Nonlinear Optical Features of Phenol Red Dye in Different Solvent Media Using Z-scan and Density Functional Theory

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  30. Nonlinear optical properties of chalcone derivatives using hybrid experimental and density functional theory methods

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  31. Computational study of nonlinear optical properties of dihydropyridine analogue (1,4-DHP-CHO) using DFT method

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  32. Investigation of the Influence of Solvent Polarity and Temperature on the Vibrational Spectra, Photophysical Properties, Optical, and Thermodynamic Characteristics of 1-Benzofuran: A Density Functional Theory Approach

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  33. Exploring the Nonlinear Optical Properties of Difluorobenzyl Derivatives: Synthesis and DFT Analysis

    Structural Chemistry · 2025-07-03

    Irfan Mushtaq, Adnan Ahmed, Maqbool Ahmad, Jin‐Cherng Lien, Tingwei Zhang, Ume Aiman, Mumtaz Hussain

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  34. Third‐Order Nonlinear Optical Studies of (2E)‐2‐(3,4‐Dimethoxybenzylidene)‐3,4‐Dihydronaphthalen‐1(2H)‐One Chalcone Derivative using Z‐Scan Technique and DFT Method

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  35. Investigation of structural and conformational stability, electronic transition, NLO, FMO, and DSSC parameters of trans-dichloro-nitro chalcone isomers: a DFT insight

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  36. Chlorophyll encapsulation and D2O solutions: linear and nonlinear optical properties and DFT calculations

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  37. Synthesis of Vanillin derivative Schiff's bases from threonine, and valine: Structural study and multiscale computational modeling

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  38. Near-Infrared-Absorbing B-N Lewis Pair-Functionalized Anthracene Derivatives: Electronic Structure and Second-Order NLO Properties

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  39. A density functional theory-based exploration of structure–property relationships in fluorinated antiferroelectric liquid crystal compounds

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  40. Thermodynamic and Electronic Stability of Alkalides Based on Tetraza-18-Crown-6 Ether Complexes for Enhanced Nonlinear Optical Performance

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  41. Antitumor, biological and nonlinear optical activities of novel thiazolidines

    Photochemical & Photobiological Sciences · 2025-10-27

    Sabah Abbas, Ahmed A. Majed, Mostafa hashim Moker, Tahseen Abdul Qader Alsalim, Toufik Bensafi, Djebar Hadji, Benamar Baroudi, Ahmed Adnan Al-Khafagi, Dawood S. Abid

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  42. Hexamine metalides: Redefining nonlinear optics with record-breaking hyperpolarizability

    Journal of Molecular Liquids · 2025-10-31

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  43. CAM-B3LYP prediction of nonlinear optical properties in 1, 6- and 2, 7-(pyrene)n oligomers

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  44. Nonlinear optical response of Pristine and Halogen-Doped Diisopropylammonium Bromide: a theoretical approach

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  45. Synthesis, characterization and molecular insights towards antidiabetic profiling of novel curcumin-derived Schiff base metal complexes

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  46. Phosphorus-nitrogen compounds: Part 82. Experimental and computational studies of (p-dimethylamino)benzylspiro-(N/N)-cyclotriphosphazene derivatives

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  47. Novel monocarbonyl curcumin analogues: Synthesis, Hirschfeld charges, electrostatic potential and nonlinear optical activities

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  48. Exploring the NLO potential of new designed thieno[2,3-b]indole-based derivatives via donor group modification: a DFT study on static and frequency-dependent NLO properties

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  49. Charge-localized aza-12-crown based alkalides with exceptional nonlinear optical response

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  50. Theoretical study of linear and nonlinear optical properties of ethanamide derivatives

    Discover Chemistry. · 2026-02-05

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