M. Hajji*, N. Abad, M. Dallel, H. Al-Ghulikah, M. El Hafi, T. Guerfel, J. T. Mague, El M. Essassi  and Y. Ramli “Noncovalent interactions between quinoxalines and protoporphyrinogen oxidase (PPO): a computational case study for herbicidal applications” Chemical Papers, 78:5457–5470(2024) (https://doi.org/10.1007/s11696-024-03485-4 )

M. Hajji*, A. Haouas, N. Abad and T. Guerfel “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” ChemistrySelect, 8(33):e202302624 (2023) (https://doi.org/10.1002/slct.202302624 )

M. Hajji*, J. S. Al-Otaibi, M. Belkhiria, S. Dhifaoui, H. Mtiraoui, S. M. H. Elmgirhi, M. A. Habib, R. Bel-Hadj-Tahar, M. Msaddek and T. Guerfel “Structural and computational analyses of a 2-propanolaminium-chlorocadmate(II) assembly: Pivotal role of hydrogen bonding and H—H interactions” Journal of Molecular Structure 1223, 128998 (2021) (https://doi.org/10.1016/j.molstruc.2020.128998).

M. Hajji*, N. Abad, S. M. H. Elmgirhi, M. A. Habib and T. Guerfel “Computational chemistry methods for modelling non-covalent interactions and chemical reactivity — An overview” Journal of the Indian Chemical Society 98(11):100208 (2021) (https://doi.org/10.1016/j.jics.2021.100208). [Review Paper]

M. Hajji* “Computational study of the homopolar dihydrogen interactions” Trends in Physical Chemistry 22:65-73 (2022) (http://www.researchtrends.net/tia/abstract.asp?in=0&vn=22&tid= 16&aid=7018&pub=2022&type=).

M. Hajji*, N. Amiri, F. Ben Taheur, A. Bujacz, H. Nasri and T. Guerfel “Heteroleptic cobalt(II) complex with nitrogen-rich macrocycles — Structure, bioactivity and DFT modelling” Solid State Sciences, 100:106117 (2020) (https://doi.org/10.1016/j.solidstatesciences.2020.106117 ).

M. Hajji*, H. Mtiraoui, N. Amiri, M. Msaddek and T. Guerfel “Crystallographic and first-principles DFT study on the structure, non-covalent interactions and chemical reactivity of 1,5-benzodiazepin-2-ones derivatives” International Journal of Quantum Chemistry, 119(21):e26000 (2019) (https://doi.org/10.1002/qua.26000 ).

M. Hajji, C. Kouraichi and T. Guerfel “Modelling, structural, thermal, optical and vibrational studies of a new organic-inorganic hybrid material (C5H16N2)Cd1.5Cl5” Bulletin of Materials Science, 40(1): 55-66 (2017). (https://doi.org/10.1007/s12034-017-1361-9 ).

M. Hajji and T. Guerfel “Two New Coordination Compounds Based on Polymeric, [CdCl3O]nn− Chains or [Cd2.5Cl7O2]n2n− Layers: Synthesis, Crystal Structures, Physico-Chemical Properties and Theoretical Calculations” Journal of Cluster Science, 27 (4):1395-1417 (2016). (https://doi.org/10.1007/s10876-016-1008-9 ).

M. Hajji and T. Guerfel “Crystal structure, vibrational studies, optical properties and TG-DT A investigations of a new chlorocadmate templated by 1-methylimidazolium” Chemical Research in Chinese Universities, 32:253-260 (2016). (https://doi.org/10.1007/s40242-016-5404-3 )

M. Hajji and T. Guerfel “Synthesis, structure, spectral and theoretical studies of an organic decachlorotricadmate(II)” Indian Journal of Chemistry -Section A (IJC-A), 55(A):11 (2016). (http://nopr.niscair.res.in/handle/123456789/37073 )

M. Hajji, A. Gharbi and T. Guerfel “Synthesis, Crystal Structure, Vibrational Spectra, Optical Properties and Thermal Analysis of a New Chlorocadmate Templated by 1-(2-Ammoniumethyl) Piperazinium” Journal of Inorganic and Organometallic Polymers and Materials, 24, 766-775 (2014). (http://link.springer.com/article/10.1007/s10904-014-0034-z)

S. Hermi, S. Ahmad, A. K. Belaid, M. Shahidul Islam , M. A. Habib, Z. M. Almarhoon and M. Hajji*, “A zero-dimensional 1-butylpiperazine-cadmium(II) hybrid material: Synthesis, structural analysis, and DFT studies” Journal of Molecular Structure, 1321(04): 140079 (2024) (https://doi.org/10.1016/j.molstruc.2024.140079 )

A. Ghabi, H. Mtiraoui, N. Amiri, H. Al-Ghulikah, T. Guerfel, M. Sanselme and M. Hajji*, “Regioselective synthesis, structural and bioactivity of acetylated 1,5-benzodiazepin-2-one derivatives — X-ray crystallography, DFT and molecular docking approaches” Journal of Molecular Structure, 1296(01): 136799 (2023) (https://doi.org/10.1016/j.molstruc.2023.136799 )

S. Ibrahim, A. Haouas, H. Al-Ghulikah, H. Mtiraoui, E. Jeanneau, M. Msaddek, M. Hajji* “Synthesis and structure of polycyclic 1,2,3-triazolylmethyl-benzimidazole derivatives — Experimental and computational quantum chemical studies” Journal of Molecular Structure 1270:133978 (2022) (https://doi.org/10.1016/j.molstruc.2022.133978 .

L. Guelmami, M. Hajji* and T. Guerfel “A combined experimental and quantum chemical analysis of 3,3′-diaminodipropylamine–dihydrogenphosphate hybrid compound: [H3(C6H17N3)][(H2PO4)3]” Molecular Crystals and Liquid Crystals, (2023) (https://doi.org/10.1080/15421406.2023.2235192)

L. Guelmami, M. Hajji* and T. Guerfel “Structural, physico-chemical analyses, Hirshfeld surface, and DFT calculations of a mixed phosphate-based compound templated by 4-dimethylaminopyridine (C7H11N2)2H2P2O7.H3PO4” Molecular Crystals and Liquid Crystals, 763(1):28-46 (2023) (https://doi.org/10.1080/15421406.2023.2194570 )

S. Teka, M. Hajji*, A. Jebnouni, O. Messaoudi, D. Mansour and T. Guerfel “Non-covalent assembly of β-iminoamine-chlorocobaltate(II) hybrid material: Molecular structure, computational simulations and antimicrobial activity” Journal of Molecular Structure 1223:131967 (2021) (https://doi.org/10.1016/j.molstruc.2021.131967 ).

M. Belkhiria, M. Hajji*, A. Mechria, S. M. H. Elmgirhi, M. A. Habib, T. F.C. Cruz, C. S.B. Gomes, P. T. Gomes, R. Bel-Hadj-Tahar, T. Guerfel  and  M. Msaddek “Neutral nickel(II) complex bearing hemilabile N,S-donor ligands – structural, Hirshfeld surfaces and DFT studies” Molecular Crystals and Liquid Crystals, 709(1):98-110 (2021) (https://doi.org/10.1080/15421406.2020.1829311 ).

S. Nasri, M. Hajji*, M. Guergueb, S. Dhifaoui, V. Marvaud, F. Loiseau, F. Molton, T. Roisnel, T. Guerfel, and H. Nasri “Spectroscopic, Electrochemical, Magnetic and Structural Characterization of an Hexamethylenetetramine Co(II) Porphyrin Complex – Application in the Catalytic Degradation of Vat Yellow 1 dye” Journal of Molecular Structure, 1231:129676 (2021) (https://doi.org/10.1016/j.molstruc.2020.129676 ).

N. Abad, M. Hajji*, Y. Ramli, M. Belkhiria, S. M. H. Elmgirhi, M. A. Habib, T. Guerfel, Joel T. Mague and E. M. Essassi “A Newly Synthesized Nitrogen-Rich Derivative of Quinoxaline Bicycle — Structural and Conceptual DFT Reactivity Study” Journal of Physical Organic Chemistry 33(6):e4055 (2020) (https://doi.org/10.1002/poc.4055 )..

S. Soudani, M. Hajji, J. Xiao, C. Jelsch, F. Lefebvre, T. Guerfel and C. B. Nasr “Synthesis, structure and theoretical simulation of a zinc(II) coordination complex with 2,3-pyridinedicarboxylate” Journal of Molecular Structure, 1199:127015 (2020) (https://doi.org/10.1016/j.molstruc.2019.127015 ).

S. Dhifaoui, M. Hajji*, T. Guerfel, V. Marvaud, J. -C. Daran, I. Turowska-Tyrk R. Bel-Hadj-Tahar and H. Nasri “Experimental and computational studies on the structure and properties of a novel low-spin iron(III) macrocyclic complex” Molecular Crystals and Liquid Crystals 702(1):92-109 (2020) (https://doi.org/10.1080/15421406.2020.1767852 )

M. Belkhiria, M. Hajji, A. Mechria, T. F.C. Cruz, C. S.B. Gomes, P. T. Gomes, T. Guerfel and M. Msaddek “Synthesis and structural studies of hexafluorophosphate-based organic salts: A combined experimental and computational analysis” Journal of Molecular Structure, 1202:127337 (2019) (https://doi.org/10.1016/j.molstruc.2019.127337 ).

S. Dhifaoui, M. Hajji*, S. Nasri, T. Guerfel, T. Roisnel, G. Lemercier and H. Nasri “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” Research on Chemical Intermediates, 44:7259-7276 (2018). (https://doi.org/10.1007/s11164-018-3555-1 ).

N. Amiri, M. Hajji*, F.B Taheur, S. Chevreux, T. Roisnel, G. Lemercier and H. Nasri “Two novel magnesium(II) meso-tetraphenylporphyrin-based coordination complexes: Syntheses, combined experimental and theoretical structures elucidation, spectroscopy, photophysical properties and antibacterial activity” Journal of Solid State Chemistry, 258:477-484 (2018). (https://doi.org/10.1016/j.jssc.2017.11.018 ).

N. Amiri, M. Hajji*, T. Roisnel, G. Simonneaux, T. Roisnel, G. Lemercier and H. Nasri “Synthesis, molecular structure, photophysical properties and spectroscopic characterization of new 1D-magnesium(II) porphyrin-based coordination polymer” Research on Chemical Intermediates, 44:5583-5595 (2018). (https://doi.org/10.1007/s11164-018-3442-9 ).

H. Ettis, M. Hajji, R. Touati and T. Guerfel “Crystal Structure, Phase Transitions and IR Spectroscopic Investigations, of a New Sulfate Templated by Diethylene Triammonium” Phosphorus Sulfur and Silicon and the Related Elements 191(5):765-771 (2016). (https://doi.org/10.1080/10426507.2015.1100181 )

H. Ettis, M. Hajji and T. Guerfel “Synthesis, structural study, IR spectroscopic investigation and thermal behaviour of bis(3-ammoniopropyl) ammonium sulfate monohydrate” Journal of Chemical and Pharmaceutical Research 7(12):822-829 (2015). (https://doi.org/10.1080/10426507.2015.1100181 )

N. Abad, S. Buhlak, M. Hajji*, S. Saffour, J. Akachar, Y. Kesgun, H. Al-Ghulikah, E. Hanashalshahaby, H. Turkez  and A. Mardinoglu “Unveiling Structural Features, Chemical Reactivity, and Bioactivity of a Newly Synthesized Purine Derivative through Crystallography and Computational Approaches” Journal of Molecular Structure, 1311:138400 (2024) (https://doi.org/10.1016/j.molstruc.2024.138400 )

N. Abad, L. Guelmami, A. Haouas, M. Hajji*, M. El Hafi, J. Sebhaoui, T. Guerfel, J. T. Mague, E. M. Essassi, Y. Ramli “Synthesis, non-covalent interactions and chemical reactivity of 1-pentyl-3-phenylquinoxalin-2(1H)-one — Structural and computational studies” Journal of Molecular Structure, 1286:135622 (2023) (https://doi.org/10.1016/j.molstruc.2023.135622 )

A. Khan, R. Usman, R. Li, M. Hajji, H. Tang, and D. Ma “Polycyclic motif engineering in cyanostilbene-based donors towards highly efficient modulable emission properties in two-component systems” CrystEngComm 23:8462 (2021) (https://doi.org/10.1039/D1CE00959A ).

S. Ibrahi, A. Ghabi, N. Amiri, H.Mtiraoui, M. Hajji*, R. Bel-Hadj-Tahar and M. Msaddek “Microwave-assisted synthesis of (3,5-disubstituted isoxazole)-linked benzimidazolone derivatives: DFT calculations and biological activities” Monatshefte für Chemie - Chemical Monthly 152:523 (2021) (https://doi.org/10.1007/s00706-021-02764-0 ).

A. Houas, H. Mtiraoui, N. Bouzayani, S. Ibrahim, S. Marque, M. Hajji*, R. Bel-Hadj-Tahar and M. Msaddek “Synthesis of New Chiral Triazoles Linked 1,5‐Benzodiazepine Conjugates via Copper‐Catalyzed 1,3‐Dipolar Cycloaddition Reaction” ChemistrySelect 6(3):419-424 (2021) (https://doi.org/10.1002/slct.202004276 ).

N. Amiri, S. Nouir, M. Hajji*, T. Roisnel, T. Guerfel, G. Simonneaux and H. Nasri “Synthesis, structure, photophysical properties and biological activity of a cobalt(II) coordination complex with 4,4′-bipyridine and porphyrin chelating ligands” Journal of Saudi Chemical Society 23 (7):781-794 (2019) (https://doi.org/10.1016/j.jscs.2019.03.003 ).