Search Results - "Zeroual, Samira"

DFT and Docking Calculations of the Structural, Electronic, Biological and Conductivity Properties of the Synthetic Complex [Cu(hfac)2(L)2][PF6]2 by Belhouchat, Saliha, Zeroual, Samira, Benbellat, Noura, Khaoua, Oussama, Bouchekioua, Saad, Menacer, Rafik, Chermette, Henry

“…In the present research, we report a theoretical study of Cu II complex based on TTF ligand [Cu(hfac)2(L)2][PF6]2 (in neutral and oxidized states +1 and +2, of…”
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Synthesis, single crystal X-ray, and DFT study of new hybrid-ligand complex [Cu(hfac)2(Me3TTF-CH=CH-Pyr)] and new mixed-valence radical ion salt (Me3TTF-CH=CH-Pyr)2(PF6)3 by Soukehal, Hanene, Khaoua, Oussama, Zeroual, Samira, Benbellat, Noura, Gouasmia, Abdekrim, Golhen, Stéphane

“…•Tetrathiafulvalene demonstrates versatility in molecular electronics.•Experimental and computational methods integrate for a redox-active hybrid.•Crystal…”
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Synthesis, Characterisation, Hirshfeld Surface Analysis, Magnetic Susceptibility, DFT Calculations, pkCSM Profile, and Biological Activities of Novel Mono‐, Di‐, and Multinuclear Cobalt (II) Complexes by Khaoua, Oussama, Mouffouk, Soumia, Benbellat, Noura, Zeroual, Samira, Golhen, Stéphane, Gouasmia, Abdelkrim, Chermette, Henry, Haba, Hamada

“…This study explores the synthesis and diverse properties of newly synthesised water‐soluble cobalt (II) complexes (1–3). Analysis of the complexes through…”
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Combined experimental, computational studies (synthesis, crystal structural, DFT calculations, spectral analysis) and biological evaluation of the new homonuclear complex Di-µ-benzoato-bis [benzoatodipyridine-cobalt (II)] by Khaoua, Oussama, Benbellat, Noura, Zeroual, Samira, Mouffouk, Soumia, Golhen, Stéphane, Gouasmia, Abdelkrim, Chermette, Henry, Haba, Hamada

“…•The single crystal was obtained•Biological activities were assessed•TD/DFT calculations were performed to support experimental results•Non-Covalent…”
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Combined experimental, computational studies (synthesis, crystal structural, DFT calculations, spectral analysis) and biological evaluation of the new homonuclear complexDi-µ-benzoato-bis [benzoatodipyridinecobalt (II)] by Khaoua, Oussama, Benbellat, Noura, Zeroual, Samira, Mouffouk, Soumia, Golhen, Stéphane, Gouasmia, Abdelkrim, Chermette, Henry, Haba, Hamada

“…A binuclear cobalt(II) benzoate complex with pyridine as auxiliary ligands has been synthesized and identified by UV–Vis, IR spectroscopy, and TG-DTA analysis…”
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Prediction by DFT and Docking Calculations of a Series of Hypothetical 3d Transition Element Isostructural Complexes [M(hfac)2(TTF)2]: A Comparative Study by Zeroual, Samira, Belhouchat, Saliha, Bouchekioua, Saad, Menacer, Rafik, Khaoua, Oussama, Benbellat, Noura, Chermette, Henry

“…The study aims to predict and compare the structural, electronic, conductivity, and biological properties of a series of 3d transition element complexes with…”
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Ruthenium(II) complexes with new large-surface ligands based on electron-accepting expanded pyridiniums: insights from density functional theory by Zeroual, Samira, Bouet, Nathalie, Tuyèras, Fabien, Peltier, Cyril, Ouddai, Nadia, Ochsenbein, Philippe, Adamo, Carlo, Lainé, Philippe P., Ciofini, Ilaria

“…With the aim of designing new inorganic photosensitizers for photovoltaic applications, the structural and electronic properties of two Ru(II) complexes…”
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