1. R. Sivaraj, C. Namasivayam, K. Kadirvelu, Orange peel as an adsorbent in the removal of Acid violet 17 (acid dye) from aqueous solutions, Waste Manage., 21 (2001) 105–110.
  2. S. Agarwal, H. Sadegh, M. Majid, A.S.H. Makhlouf, G.A.M. Ali, A.O.H. Memar, R. Shahryari-ghoshekandi, I. Tyagi, V.K. Gupta, Efficient removal of toxic bromothymol blue and methylene blue from wastewater by polyvinyl alcohol, J. Mol. Liq., 218 (2016) 191–197.
  3. B. Kakavandi, A. Jonidi Jafari, R. Rezaei Kalantary, S. Nasseri, A. Esrafili, A. Gholizadeh, A. Azari, Simultaneous adsorption of lead and aniline onto magnetically recoverable carbon: optimization, modeling and mechanism, J. Chem. Technol. Biotechnol., 91 (2016) 3000–3010.
  4. M. Ahmadi, M. Hazrati, B. Kakavandi, Development of maghemite nanoparticles supported on crosslinked chitosan (γ-Fe2O3@CS) as a recoverable mesoporous magnetic composite for effective heavy metals removal, J. Mol. Liq., 248 (2017) 184–196.
  5. R. Elmoubarki, F.Z. Mahjoubi, H. Tounsadi, J. Moustadraf, M. Abdennouri, A. Zouhri, A. ElAlbani, N. Barka, Adsorption of textile dyes on raw and decanted Moroccan clays: kinetics, equilibrium and thermodynamics., Water Resour. Ind., 9 (2015) 16–29.
  6. H.H. Abdel Ghafar, G.A.M. Ali, O.A. Fouad, S.A. Makhlouf, Enhancement of adsorption efficiency of methylene blue on Co3O4/SiO2 nanocomposite, Desal. Water Treat., 53 (2015) 2980–2989.
  7. A. Elhalil, M. Barour, H. Tounsadi, R. Elmoubarki, E.M. Lemdek, M. Sadiq, M. Abdennouri, F.Z. Mahjoubi, S. Qourzal, N. Barka, Physicochemical characterization of natural sand from the south-east of Morocco and its potential use as sorbent for dyes removal, Desal. Water Treat., 146 (2019) 362–372.
  8. M. Kermani, H. Izanloo, R. RezaeiKalantary, H. SalehiBarzaki, B. Kakavandie, Study of the performances of low-cost adsorbents extracted from Rosa damascena in aqueous solutions decolorization, Desal. Water Treat., 80 (2017) 357–369.
  9. M. Giahi, D. Pathania, S. Agarwal, G.A. Ali, K.F. Chong, V.K. Gupta, Preparation of Mg-doped TiO2 nanoparticles for photocatalytic degradation of some organic pollutants, Stud. Univ. Babes Bolyai Chem., 64 (2019) 7–18.
  10. M. Abdennouri, A. Elhalil, M. Farnane, H. Tounsadi, F.Z. Mahjoubi, R. Elmoubarki, M. Sadiq, L. Khamar, A. Galadi, M. Baaîala, M. Bensitel, Y. El Hafiane, A. Smith, N. Barka, Photocatalytic degradation of 2,4-D and 2,4-DP herbicides on Pt/TiO2 nanoparticles, J. Saudi Chem. Soc., 19 (2015) 485–493.
  11. B. Kakavand, N. Bahari, R.R. Kalantary, E.D. Fard, Enhanced sono-photocatalysis of tetracycline antibiotic using TiO2 decorated on magnetic activated carbon (MAC@T) coupled with US and UV: a new hybrid system, Ultrason. Sonochem., 55 (2019) 75–85.
  12. M. Kermani, B. Kakavandi, M. Farzadkia, A. Esrafili, S.F. Jokandan, A. Shahsavani, Catalytic ozonation of high concentrations of catechol over TiO2@Fe3O4 magnetic core-shell nanocatalyst: optimization, toxicity and degradation pathway studies, J. Cleaner Prod., 192 (2018) 597–607.
  13. T. Tatarchuk, A. Shyichuk, I. Mironyuk, M. Naushad, A review on removal of uranium(VI) ions using titanium dioxide based sorbents, J. Mol. Liq., 293 (2019) 111563
  14. A.A. Babaei, S.N. Alavi, M. Akbarifar, K. Ahmadi, A.R. Esfahani, B. Kakavandi, Experimental and modeling study on adsorption of cationic methylene blue dye onto mesoporous biochars prepared from agrowaste, Desal. Water Treat., 57 (2016) 1–14.
  15. M. Gratzel, Photoelectrochemical cells, Nature, 414 (2001) 338–344.
  16. A.G. Thomas, K.L. Syres, Adsorption of Organic Molecules on Rutile TiO2 and Anatase TiO2 Single Crystal Surfaces, Chem. Soc. Rev., 41 (2012) 4207−4217.
  17. M.E. Belghiti, S. Bouazama, S. Echihi, A. Mahsoune, A. Elmelouky, A. Dafali, K.M. Emran, B. Hammouti, M. Tabyaoui, Understanding the adsorption of newly benzylideneaniline derivatives as a corrosion inhibitor for carbon steel in hydrochloric acid solution: experimental, DFT and molecular dynamic simulation studies, Arabian J. Chem., 13 (2020) 1499– 1519. doi: 10.1016/j.arabjc.2017.12.003.
  18. Y. Karzazi, M.E. Belghiti, F. El-Hajjaji, B. Hammouti, Density functional theory modeling and Monte Carlo simulation assessment of N-substituted quinoxaline derivatives as mild steel corrosion inhibitors in acidic medium, J. Mater. Environ. Sci., 7 (2016) 3916–3929.
  19. D. Frenkel, B. Smith, Understanding Molecular Simulation: From Algorithms to Applications, 2nd ed., Academic Press, San Diego, CA, 2002.
  20. F. El-Hajjaji, M.E. Belghiti, B. Hammouti, S. Jodeh, O. Hamed, H. Lgaz, R. Salghi, Adsorption and corrosion inhibition effect of 2-mercaptobenzimidazole (surfactant) on a carbon steel surface in an acidic medium: experimental and Monte Carlo simulations, Port. Electrochim. Acta., 36 (2018) 197–212.
  21. Materials Studio Version v8.0, Accelrys Software Inc., San Diego, CA, 2016.
  22. M.J. Yang, S.L.S. Stipp, J. Harding, Biological control on calcite crystallization by polysaccharides, Cryst. Growth Des., 11 (2008) 4066–4074.
  23. B.R. Pradip, P. Sathish, Rational design of dispersants by molecular modeling for advanced ceramics processing applications, KONA Powder Particle J., 22 (2004) 151–158.
  24. H. Zhao, X. Zhang, L. Ji, H. Hud, Q. Let, Quantitative structureactivity relationship model for amino acids as corrosion inhibitors based on the support vector machine and molecular design, Corros. Sci., 83 (2014) 261–271.
  25. M.E. Belghiti, A. Dafali, I.B. Obot, E.E. Ebenso, K.M. Emran, I. Bahadur, B. Hammouti, F. Bentiss, 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, J. Mol. Liq., 216 (2016) 874–886.
  26. G. Ramesh, B. Venkatram Reddy, Spectroscopic investigation on structure (monomer and dimer), molecular characteristics and comparative study on vibrational analysis of picolinic and isonicotinic acids using experimental and theoretical (DFT & IVP) methods, J. Mol. Struct., 1160 (2018) 271–292.
  27. M. Khajehzadeh, N. Sadeghi, Molecular structure, X-ray crystallography, spectroscopic characterization, solvent effect, NLO, NBO, FMO analysis of [Cu(bpabza)] complexe, J. Mol. Liq., 249 (2018) 281–293.
  28. N.O. Obi-Egbedi, I.B. Obot, Inhibitive properties, thermodynamic and quantum chemical studies of alloxazine on mild steel corrosion in H2SO4, Corros. Sci., 53 (2011) 263–275.
  29. L.O. Olasunkanmi, I.B. Obot, M.M. Kabanda, E.E. Ebenso, Some quinoxalin-6-yl derivatives as corrosion inhibitors for mild steel in hydrochloric acid: experimental and theoretical studies, J. Phys. Chem. C, 119 (2015) 16004–16019.
  30. Y.K. Kang, H.S. Park, Assessment of CCSD(T), MP2, DFT-D, CBS-QB3, and G4(MP2) methods for conformational study of alanine and proline dipeptides, Chem. Phys. Lett., 600 (2014) 112–117.
  31. N.M. O’Boyle, A.L. Tenderholt, K.M. Langner, A library for package independent computational chemistry algorithms, J. Comput. Chem., 29 (2008) 839–845.
  32. M. Zaboli, H. Raissi, The analysis of electronic structures, adsorption properties, NBO, QTAIM and NMR parameters of the adsorbed hydrogen sulfide on various sites of the outer surface of aluminum phosphide nanotube: a DFT study, Struct. Chem., 26 (2015) 1059–1075.
  33. Y. Erdogdu, D. Manimaran, M.T. Güllüolu, M. Amalanathan, I. Hubert Joe, S. Yurdakul, FT-IR, FT-Raman, NMR Spectra and DFT simulations of 4-(4-fluoro phenyl)-1H-imidazole1, Optics Spectrosc., 114 (2013) 525–536.
  34. A. Mahsoune, K. Sadik, M.E. Belghiti, I. Bahadur, A. Aboulmouhajir, Toward a theoretical understanding of the corrosion inhibitive performance on iron surface by some macrocyclic polyether compounds containing 1, 3, 4-thiadiazole entity, Int. J. Electrochem. Sci., 13 (2018) 8396–8427.
  35. K.F. Khaled, N.S. Abdelshafi, A.A. Elmaghraby, A. Aouniti, N.A. Almobarak, B. Hammouti, A predictive model for corrosion inhibition of mild steel by thiophene and its derivatives using artificial neural network, Int. J. Electrochem. Sci., 7 (2012) 1045–1059.
  36. Introduction to Materials Studio, Training Manual, Accelrys Software Inc., San Diego, 2011.
  37. E.E. Ebenso, M.M. Kabanda, T. Arslan, M. Saracoglu, F. Kandemirli, L.C. Murulana, N. O, Eddy. Quantum chemical investigations on quinoline derivatives as effective corrosion inhibitors for mild steel in acidic medium, Int. J. Electrochem., 7 (2012) 5643–5676.
  38. F.Z. Mahjoubi, A. Elhalil, R. Elmoubarki, M. Sadiq, A. Khalidi, O. Cherkaoui, N. Barka, Performance of Zn‐, Mg‐ and Ni‐Al layered double hydroxides in treating an industrial textile wastewater, J. Appl. Surf. Interfaces, 2 (2017) 1–11.
  39. H. Sadegh, G.A.M. Ali, A.S.H. Makhlouf, K.F. Chong, N.S. Alharbi, S. Agarwal, V.K. Gupta, MWCNTs-Fe3O4 nanocomposite for Hg(II) high adsorption efficiency, J. Mol. Liq., 258 (2018) 345–353.
  40. T. Bezrodna, G. Puchkovska, V. Shymanovska, J. Baran, H. Ratajczak, IR-analysis of H-bonded H2O on the pure TiO2 surface, J. Mol. Struct., 700 (2004) 175–181.
  41. Y.F. Chen, C.Y. Lee, M.Y. Yeng, H.T. Chiu, The effect of calcination temperature on the crystallinity of TiO2 nanopowder, J. Cryst. Growth, 247 (2003) 363–370.
  42. M. Ivanda, S. Musié, S. Porovié, M. Gotié, A study of the thermal stability of Fe(IO3)3 by 57Fe Mössbauer, FT-IR and Raman spectroscopies, J. Mol. Struct., 480–481 (1999) 645–649.
  43. K.M.S. Khalil, T. Baird, M.I. Zaki, A.A. El-Samahy, A.M. Awad, Synthesis and characterization of catalytic titanias via hydrolysis of titanium (IV) isopropoxide, Colloids Surf. A, 132 (1998) 31–44.
  44. J.S. Noh, J.A. Schwarz, Estimation of the point of zero charge of simple oxides by mass titration, J. Colloid Interface Sci., 130 (1989) 157–164.
  45. S. Lagergren, About the theorie of so-called adsorption of soluble substance, Kungl. Svenska Vetenskapsakad. Handlingar, 24 (1898) 1–39.
  46. Y.S. Ho, G. McKay, Pseudo-second order model for sorption processes, Process Biochem., 34 (1999) 451–465.
  47. A.M. Peers, Elovich adsorption kinetics and the heterogeneous surface, J. Catal., 4 (1965) 499–503.
  48. H. Freundlich, W. Heller, The adsorption of cis- and transazobenzene, J. Am. Chem. Soc., 61 (1939) 2228–2230.
  49. I. Langmuir, The constitution and fundamental properties of solids and liquids. Part I. Solids, J. Am. Chem. Soc., 38 (1916) 2221–2295.
  50. Mu. Naushad, S. Vasudevan, G. Sharma, A. Kumar, Z.A. ALOthman, Adsorption kinetics, isotherms, and thermodynamic studies for Hg2+ adsorption from aqueous medium using alizarin red-S-loaded amberlite IRA-400 resin, Desal. Water Treat., 57 (2016) 18551–18559.
  51. F.Z. Mahjoubi, A. Khalidi, M. Abdennouri, N. Barka, M-Al-SO4 layered double hydroxides (M=Zn, Mg or Ni): synthesis, characterization and textile dyes removal efficiency, Desal. Water Treat., 57 (2016) 21564–21576.
  52. C.H. Giles, T.H. MacEwan, S.N. Nakhwa, D. Smith, Studies in adsorption. Part XI. A system of classification of solution adsorption isotherms and its use in diagnosis of adsorption mechanisms and in measurement specific surface of solids, J. Chem. Soc. (Resumed), 111 (1960) 3973–3993.
  53. M. Naushad, Z.A. ALOthman, M.R. Khan, N.J. ALQahtani, I.H. ALSohaimi, Equilibrium, kinetics and thermodynamic studies for the removal of organophosphorus pesticide using Amberlyst-15 resin: quantitative analysis by liquid chromatography–mass spectrometry, J. Ind. Eng. Chem., 20 (2014) 4393–4400.
  54. F.Z Mahjoubi, A. Khalidi, M. Abdennouri, N. Barka, Zn–Al layered double hydroxides intercalated with carbonate, nitrate, chloride and sulphate ions: synthesis, characterisation and dye removal properties, J. Taibah Univ. Sci., 11 (2017) 90–100.
  55. H. Sadegh, G.A.M. Ali, S. Agarwal, V.K. Gupta, Surface modification of MWCNTs with carboxylic-to-amine and their superb adsorption performance, Int. J. Environ. Res., 13 (2019) 523–531.
  56. G.A.H. Gouda, G.A.M. Ali, T.A. Seaf Elnasr, Stability studies of selected metal ions chelates with 2-(4-amino-1,5-dimethyl- 2-phenyl-1,2-dihydro-pyrazol-3-ylideneamino) phenol, Int. J. Nanomater. Chem., 1 (2015) 39–44.