Search Results - "Belghiti, M.E."

Piperine derivatives as green corrosion inhibitors on iron surface; DFT, Monte Carlo dynamics study and complexation modes by Belghiti, M.E., Echihi, S., Mahsoune, A., Karzazi, Y., Aboulmouhajir, A., Dafali, A., Bahadur, I.

“…In the present paper, the interaction of three Piperine derivatives namely: 5-(1,3-benzodioxol-5-yl)-1-(piperidin-1-yl) pent-2-en-1-one (S1),…”
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Understanding the adsorption of newly Benzylidene-aniline derivatives as a corrosion inhibitor for carbon steel in hydrochloric acid solution: Experimental, DFT and molecular dynamic simulation studies by Belghiti, M.E., Bouazama, S., Echihi, S., Mahsoune, A., Elmelouky, A., Dafali, A., Emran, K.M., Hammouti, B., Tabyaoui, M.

“…Corrosion inhibition of carbon steel in hydrochloric acid solution was inspected using newly Benzylidene-aniline derivatives namely:…”
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Studies of Inhibition effect “E & Z’’ Configurations of hydrazine Derivatives on Mild Steel Surface in phosphoiric acid by Belghiti, M.E., Mihit, M., Mahsoune, A., Elmelouky, A., Mghaiouini, R., Barhoumi, A., Dafali, A., Bakasse, M., El Mhammedi, M.A., Abdennouri, M.

“…Inhibition effect of ‘Cis and Trans’ conformations of three families of azines namely: [1.2-bis(pyrrole-2-ylidenemethyl) hydrazine (HZ1),…”
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Combined DFT and MD simulation approach for the study of SO2 and CO2 adsorption on graphite (111) surface in aqueous medium by Khnifira, M., Mahsoune, A., Belghiti, M.E., Khamar, L., Sadiq, M., Abdennouri, M., Barka, N.

“…In this study, density functional theory (DFT) calculations combined with molecular dynamics (MD) simulation have been used to understand the adsorption…”
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Computational simulation and statistical analysis on the relationship between corrosion inhibition efficiency and molecular structure of some hydrazine derivatives in phosphoric acid on mild steel surface by Belghiti, M.E., Echihi, S., Dafali, A., Karzazi, Y., Bakasse, M., Elalaoui-Elabdallaoui, H., Olasunkanmi, L.O., Ebenso, E.E., Tabyaoui, M.

“…In this work, global reactivity descriptors (GRDs) are calculated in order to examine the link between corrosion inhibition efficiency and electronic…”
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Coupling of experimental and theoretical studies to apprehend the action of benzodiazepine derivative as a corrosion inhibitor of carbon steel in 1M HCl by Benzbiria, N., Thoume, A., Echihi, S., Belghiti, M.E., Elmakssoudi, A., Zarrouk, A., Azzi, M., Zertoubi, M.

“…•Corrosion inhibition of carbon steel in 1 M HCl by benzodiazepine derivative was investigated.•Surface analysis has been performed by SEM.•Experimental…”
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Corrosion inhibition performance of 4-(prop-2-ynyl)- [1,4]-benzothiazin-3-one against mild steel in 1 M HCl solution: Experimental and theoretical studies by Benhiba, F., Sebbar, N.K., Bourazmi, H., Belghiti, M.E., Hsissou, R., Hökelek, T., Bellaouchou, A., Guenbour, A., Warad, I., Oudda, H., Zarrouk, A., Essassi, E.M.

“…4-(prop-2-ynyl)-2H [1,4]-benzothiazin-3(4H)-one (PBO) was synthesized and evaluated on corrosion resistance for mild steel (MS) in1 M HCl environment. The…”
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Pyridazinium-based ionic liquids as novel and green corrosion inhibitors of carbon steel in acid medium: Electrochemical and molecular dynamics simulation studies by El-Hajjaji, F., Messali, M., Aljuhani, A., Aouad, M.R., Hammouti, B., Belghiti, M.E., Chauhan, D.S., Quraishi, M.A.

“…Two new pyridazinium-based ionic liquids namely 1-(6-ethoxy-6-oxohexyl)pyridazin-1-ium bromide (S1) and 1-(2-bromoacetyl) pyridazinium bromide (S2) were…”
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Synthesis, crystal structure, DFT studies, and Hirshfeld surface analysis of a new Strontium Polyphosphate Form α - S r P O 3 2 by Elmehdi, Majdi, Zerraf, Soufiane, Ameur, Soukaina, Mizeb, K., Belghiti, M.E., Zeroual, Abdellah, Belaaouad, Said

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Nitro substituent effect on the electronic behavior and inhibitory performance of two quinoxaline derivatives in relation to the corrosion of mild steel in 1M HCl by Benhiba, F., Hsissou, R., Benzekri, Z., Belghiti, M.E., Lamhamdi, A., Bellaouchou, A., Guenbour, A., Boukhris, S., Oudda, H., Warad, I., Zarrouk, A.

“…Two quinoxaline derivatives, 2-(2,3-dimethoxyphenyl)-1,4-dihydroquinoxaline (HHQ) and 2-(2,3-dimethoxyphenyl)-6-nitro-1,4-dihydroquinoxaline (NHQ) were…”
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Computational study of the interaction between azo dye (RR141) and Hematite α-Fe2O3(1 1 1) Surface: Density functional theory and molecular dynamics simulation by Belghiti, M.E., Mouldar, Jihan, Bakasse, Mina

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Synthesis, crystal structure, DFT studies, and Hirshfeld surface analysis of a new Strontium Polyphosphate Form α-SrPO32 by Elmehdi, Majdi, Zerraf, Soufiane, Ameur, Soukaina, Mizeb, K., Belghiti, M.E., Zeroual, Abdellah, Belaaouad, Said

“…The α-Sr(PO3)2 was synthesized at 273.15 K and P = 1.01325 bar and characterized by single crystal X-ray diffraction analysis, IR & Raman spectroscopy, and…”
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Detailed experimental performance of two new pyrimidine-pyrazole derivatives as corrosion inhibitors for mild steel in HCl media combined with DFT/MDs simulations of bond breaking upon adsorption by Lachhab, H., Benzbiria, N., Titi, A., Echihi, S., Belghiti, M.E., Karzazi, Y., Zarrouk, A., Touzani, R., Jama, C., Bentiss, F.

“…The corrosion inhibitory potency of two new pyrimidine-pyrazole derivatives, namely N-((3,5-dimethyl-1 H-pyrazol-1-yl) methyl) pyrimidin-2-amine (PPA) and…”
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Electrochemical, thermodynamic and computational investigation of the use of an expired drug as a sustainable corrosion inhibitor for copper in 0.5 M H2SO4 by Oubahou, M., El aloua, A., Benzbiria, N., El Harrari, S., Takky, D., Naimi, Y., Zeroual, A., Wang, Shifa, Syed, A., Belghiti, M.E.

“…Inappropriate disposal of unwanted, damaged, or expired medications poses a significant environmental threat, prompting scientists to look for greener…”
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Correlation between corrosion inhibition efficiency in sulfuric acid medium and the molecular structures of two newly eco-friendly pyrazole derivatives on iron oxide surface by Mechbal, N., Belghiti, M.E., Benzbiria, N., Lai, Chin-Hung, Kaddouri, Y., Karzazi, Y., Touzani, R., Zertoubi, M.

“…The inhibition effect of newly synthesized eco-friendly pyrazole derivatives NPDM and NPD on the corrosion of the mild steel (MS) in 0.5 M H2SO4 solution was…”
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Novel synthetized benzodiazepine as efficient corrosion inhibitor for copper in 3.5% NaCl solution by Benzbiria, N., Echihi, S., Belghiti, M.E., Thoume, A., Elmakssoudi, A., Zarrouk, A., Zertoubi, M., Azzi, M.

“…The current work outlines the study of the behavior of 4-methyl-1,2-dihydro-3H-benzo[b][1,4]diazepin-3-one (MHBZO) as corrosion inhibitor for copper in 3.5%…”
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In silico design of novel CDK2 inhibitors through QSAR, ADMET, molecular docking and molecular dynamics simulation studies by Moussaoui, Mohamed, Baassi, Mouna, Baammi, Soukayna, Soufi, Hatim, Salah, Mohammed, Daoud, Rachid, El Allali, Achraf, Belghiti, M E, Belaaouad, Said

“…The present study aims to investigate about the quantitative structure-activity relationship (QSAR) of a series of Thiazole derivatives reported as anticancer…”
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Anti-corrosive properties of 4-amino-3,5-bis(disubstituted)-1,2,4-triazole derivatives on mild steel corrosion in 2 M H3PO4 solution: Experimental and theoretical studies by Belghiti, M.E., Karzazi, Y., Dafali, A., Obot, I.B., Ebenso, E.E., Emran, K.M., Bahadur, I., Hammouti, B., Bentiss, F.

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Divulging the regioselectivity of epoxides in the ring-opening reaction, and potential himachalene derivatives predicted to target the antibacterial activities and SARS-CoV-2 spike protein with docking study by Aitouna, Abdelhak Ouled, Belghiti, M.E., Eşme, A., Aitouna, Anas Ouled, Salah, M., Chekroun, A., El Alaoui El Abdallaoui, Habib, Benharref, A., Mazoir, N., Zeroual, A., Nejjari, C.

“…•α-Himachalene could be a potential drug for SARS-CoV-2.•Bromine atoms located at the epoxy group in compound 8 increased the drug binding affinity.•The attack…”
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Pyrazole carbohydrazide as corrosion inhibitor for mild steel in HCl medium: Experimental and theoretical investigations by Cherrak, K., Belghiti, M.E., Berrissoul, A., El Massaoudi, M., El Faydy, M., Taleb, M., Radi, S., Zarrouk, A., Dafali, A.

“…The inhibitory effect of 1,5-dimethyl-1H-pyrazole-3-carbohydrazide (PyHz) on the corrosion of mild steel in 1 M HCl medium has been examined and characterized…”
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