All Stories

  1. Nature and energetics of a prototypical ultra-weak type I Cl···Cl interaction: A multi-method computational study

    Article • Computational and Theoretical Chemistry, April 2026, Elsevier

    Dr Melek Hajji

  2. Design and synthesis of 2-substituted 1,2,4-triazolo[3,2-b] [1,3]thiazine derivatives: Molecular Structures, DFT analyses, and in silico/in vitro antibacterial activities against S. Aureus and MRSA

    Article • Journal of Molecular Structure, February 2026, Elsevier

    jihad sebhaoui, Dr Melek Hajji

  3. Structural and theoretical insights into the charge-assisted hydrogen bonding network of a synthesized diaminodipropylammonium pyrophosphate salt

    Article • Monatshefte für Chemie - Chemical Monthly, June 2025, Springer Science + Business Media

    Dr Melek Hajji

  4. Synthesis of novel tetrahydrobenzo[b]thiophene-3-carbonitrile (THBTC)-based heterocycles: Structural insights, reactivity profiles, and in-silico bioactivity studies

    Article • Journal of Molecular Structure, April 2025, Elsevier

    jihad sebhaoui, Dr Melek Hajji

  5. A zero-dimensional 1-butylpiperazine-cadmium(II) hybrid material: Synthesis, structural analysis, and DFT studies

    Article • Journal of Molecular Structure, February 2025, Elsevier

    Dr Melek Hajji

  6. Noncovalent Interactions and Physicochemical Properties of an 8‐Hydroxyquinolinium‐Bromoferrate (III) Hybrid Material: Experimental and Computational Approaches

    Article • ChemistrySelect, February 2025, Wiley

    Dr Melek Hajji

  7. Structural and chemical reactivity insights of a benzimidazolidinone-based N-heterocycle: a multiapproach quantum-chemical study

    Article • Chemistry of Heterocyclic Compounds, December 2024, Springer Science + Business Media

    Dr Melek Hajji

  8. Unravelling the structure and reactivity of N,O-heterocycles: a multifaceted quantum chemical approach using a benzoxazole derivative as a case study

    Article • Journal of Chemical Sciences, October 2024, Springer Science + Business Media

    Professor Taha GUERFEL, Dr Melek Hajji

  9. Unveiling structural features, chemical reactivity, and bioactivity of a newly synthesized purine derivative through crystallography and computational approaches

    Article • Journal of Molecular Structure, September 2024, Elsevier

    Dr Melek Hajji

  10. Noncovalent interactions between quinoxalines and protoporphyrinogen oxidase (PPO): a computational case study for herbicidal applications

    Article • Chemical Papers, May 2024, Springer Science + Business Media

    Dr Melek Hajji, Professor Taha GUERFEL

  11. Regioselective synthesis, structural and bioactivity of acetylated 1,5-benzodiazepin-2-one derivatives — X-ray crystallography, DFT and molecular docking approaches

    Article • Journal of Molecular Structure, January 2024, Elsevier

    Dr Melek Hajji, Professor Taha GUERFEL

  12. The Unconventional Noncovalent Interactions Control: Crystallographic and Theoretical Analyses of the Crystalline Structure of 1,1′‐(1‐Chloro‐4‐methoxyphenyl)dibenzene as a Case Study

    Article • ChemistrySelect, September 2023, Wiley

    Dr Melek Hajji, Professor Taha GUERFEL

  13. Synthesis, non-covalent interactions and chemical reactivity of 1-pentyl-3-phenylquinoxalin-2(1H)-one — Structural and computational studies

    Article • Journal of Molecular Structure, August 2023, Elsevier

    jihad sebhaoui, Dr Melek Hajji, Professor Taha GUERFEL

  14. A combined experimental and quantum chemical analysis of 3,3′-diaminodipropylamine–dihydrogenphosphate hybrid compound: [H 3 (C 6 H 17 N ...

    Article • Molecular Crystals and Liquid Crystals, July 2023, Taylor & Francis

    Dr Melek Hajji, Professor Taha GUERFEL

  15. Structural, physico-chemical analyses, Hirshfeld surface, and DFT calculations of a mixed phosphate-based compound templated by 4-dimethylaminopyridine (C7H11N2)2H2P2O7.H...

    Article • Molecular Crystals and Liquid Crystals, April 2023, Taylor & Francis

    Dr Melek Hajji, Professor Taha GUERFEL

  16. Synthesis and structure of polycyclic 1,2,3-triazolylmethyl-benzimidazole derivatives — Experimental and computational quantum chemical studies

    Article • Journal of Molecular Structure, December 2022, Elsevier

    Dr Melek Hajji

  17. Two La0.5Ag0.1Ca0.4MnO3 Manganite Nanoparticles Synthesized via Sol–Gel and Solid-State Methods–Structural, Magnetic, and Magnetocaloric Properties

    Article • Journal of Superconductivity and Novel Magnetism, May 2022, Springer Science + Business Media

    Dr Melek Hajji

  18. Synthesis, Thermal Properties and Electrical Conductivity of Na-Sialate Geopolymer

    Article • Journal of Inorganic and Organometallic Polymers and Materials, April 2022, Springer Science + Business Media

    Professor Taha GUERFEL, Dr Melek Hajji

  19. Synthesis, Thermal properties and electrical conductivity of Na-Sialate geopolymer

    Article • February 2022, Research Square

    Professor Taha GUERFEL, Dr Melek Hajji

  20. Computational chemistry methods for modelling non-covalent interactions and chemical reactivity— An overview

    Article • Journal of the Indian Chemical Society, November 2021, Elsevier

    Professor Taha GUERFEL, Dr Melek Hajji

  21. Non-covalent assembly of β-iminoamine-chlorocobaltate(II) hybrid material: Molecular structure, computational simulations and antimicrobial activity

    Article • Journal of Molecular Structure, November 2021, Elsevier

    Professor Taha GUERFEL, Dr Melek Hajji

  22. Spectroscopic, Electrochemical, Magnetic and Structural Characterization of an Hexamethylenetetramine Co(II) Porphyrin Complex – Application in the Catalytic Degradation of Vat Yellow 1 dye

    Article • Journal of Molecular Structure, May 2021, Elsevier

    Professor Taha GUERFEL, Dr Melek Hajji

  23. Microwave-assisted synthesis of (3,5-disubstituted isoxazole)-linked benzimidazolone derivatives: DFT calculations and biological activities

    Article • Monatshefte für Chemie - Chemical Monthly, May 2021, Springer Science + Business Media

    Dr Melek Hajji

  24. Synthesis of New Chiral Triazoles Linked 1,5‐Benzodiazepine Conjugates via Copper‐Catalyzed 1,3‐Dipolar Cycloaddition Reaction

    Article • ChemistrySelect, January 2021, Wiley

    Dr Melek Hajji, Professor Sylvain MARQUE

  25. Structural and computational analyses of a 2-propanolammonium-chlorocadmate(II) assembly: Pivotal role of hydrogen bonding and H—H interactions

    Article • Journal of Molecular Structure, January 2021, Elsevier

    Professor Taha GUERFEL, Dr Melek Hajji

  26. Polycyclic motif engineering in cyanostilbene-based donors towards highly efficient modulable emission properties in two-component systems

    Article • CrystEngComm, January 2021, Royal Society of Chemistry

    Dr Melek Hajji

  27. Neutral nickel(II) complex bearing hemilabile N,S-donor ligands – structural, Hirshfeld surfaces and DFT studies

    Article • Molecular Crystals and Liquid Crystals, September 2020, Taylor & Francis

    Professor Taha GUERFEL, Dr Melek Hajji

  28. Experimental and computational studies on the structure and properties of a novel low-spin iron(III) macrocyclic complex

    Article • Molecular Crystals and Liquid Crystals, May 2020, Taylor & Francis

    Professor Taha GUERFEL, Dr Melek Hajji

  29. Heteroleptic cobalt(II) complex with nitrogen-rich macrocycles — Structure, bioactivity and DFT modelling

    Article • Solid State Sciences, February 2020, Elsevier

    Professor Taha GUERFEL, Dr Melek Hajji

  30. Synthesis and structural studies of hexafluorophosphate-based organic salts: A combined experimental and computational analysis

    Article • Journal of Molecular Structure, February 2020, Elsevier

    Professor Taha GUERFEL, Dr Melek Hajji

  31. A newly synthesized nitrogen‐rich derivative of bicyclic quinoxaline—Structural and conceptual DFT reactivity study

    Article • Journal of Physical Organic Chemistry, January 2020, Wiley

    Prof. Youssef Ramli, Professor Taha GUERFEL, Dr Melek Hajji

  32. Synthesis, structure and theoretical simulation of a zinc(II) coordination complex with 2,3-pyridinedicarboxylate

    Article • Journal of Molecular Structure, January 2020, Elsevier

    Professor Taha GUERFEL, Dr Melek Hajji

  33. Synthesis, structure, photophysical properties and biological activity of a cobalt(II) coordination complex with 4,4′-bipyridine and porphyrin chelating ligands

    Article • Journal of Saudi Chemical Society, November 2019, Elsevier

    Professor Taha GUERFEL, Dr Melek Hajji

  34. Crystallographic and first‐principles density functional theory study on the structure, noncovalent interactions, and chemical reactivity of 1,5‐benzodiazepin‐2‐ones derivatives

    Article • International Journal of Quantum Chemistry, June 2019, Wiley

    Professor Taha GUERFEL, Dr Melek Hajji

  35. A new high-spin iron(III) bis(aqua) complex with the meso-tetra(para-chlorophenyl)porphyrin: X-ray crystallography, Hirshfeld surface analysis, magnetic, EPR and electrochemical properties

    Article • Research on Chemical Intermediates, August 2018, Springer Science + Business Media

    Professor Taha GUERFEL, Dr Melek Hajji

  36. Synthesis, molecular structure, photophysical properties and spectroscopic characterization of new 1D-magnesium(II) porphyrin-based coordination polymer

    Article • Research on Chemical Intermediates, April 2018, Springer Science + Business Media

    Dr Melek Hajji

  37. Application of Response Surface Methodology for Optimization of Cadmium Ion Removal from an Aqueous Solution by Eggshell Powder

    Article • Chemical Research in Chinese Universities, March 2018, Springer Science + Business Media

    Dr Melek Hajji

  38. Two novel magnesium(II) meso-tetraphenylporphyrin-based coordination complexes: Syntheses, combined experimental and theoretical structures elucidation, spectroscopy, photophysical properties and antibacterial activity

    Article • Journal of Solid State Chemistry, February 2018, Elsevier

    Dr Melek Hajji

  39. Modelling, structural, thermal, optical and vibrational studies of a new organic–inorganic hybrid material (C5H16N2)Cd1.5Cl5

    Article • Bulletin of Materials Science, February 2017, Springer Science + Business Media

    Professor Taha GUERFEL, Dr Melek Hajji

  40. Two New Coordination Compounds Based on Polymeric, [CdCl3O] n n− Chains or [Cd2.5Cl7O2] n 2n− Layers: Synthesis, Crystal Structures, Physico-Chemical Properties and Theoretical Calculations

    Article • Journal of Cluster Science, April 2016, Springer Science + Business Media

    Professor Taha GUERFEL, Dr Melek Hajji

  41. Crystal structure, vibrational studies, optical properties and TG-DTA investigations of a new chlorocadmate templated by 1-methylimidazolium

    Article • Chemical Research in Chinese Universities, March 2016, Springer Science + Business Media

    Professor Taha GUERFEL, Dr Melek Hajji

  42. Crystal structure, phase transitions, and IR spectroscopic investigations of a new sulfate templated by diethylene triammonium

    Article • Phosphorus Sulfur and Silicon and the Related Elements, January 2016, Taylor & Francis

    Professor Taha GUERFEL, Dr Melek Hajji

  43. Synthesis, Crystal Structure, Vibrational Spectra, Optical Properties and Thermal Analysis of a New Chlorocadmate Templated by 1-(2-Ammoniumethyl) Piperazinium

    Article • Journal of Inorganic and Organometallic Polymers and Materials, April 2014, Springer Science + Business Media

    Professor Taha GUERFEL, Dr Melek Hajji