All Stories

  1. UiO-66-based metal-organic frameworks for CO2 catalytic conversion, adsorption and separation

    Article • Separation and Purification Technology, March 2024, Elsevier

    Joshua O. Ighalo, Dr Alhadji Malloum

  2. Ecotoxicological impact of dinotefuran insecticide and its metabolites on non-targets in agroecosystem: Harnessing nanotechnology- and bio-based management strategies to reduce its impact on non-target ecosystems

    Article • Environmental Research, February 2024, Elsevier

    Joshua O. Ighalo, Dr Alhadji Malloum

  3. Aqueous Phase Removal of Tartrazine

    Article • Chemistry Africa, January 2024, Springer Science + Business Media

    Joshua O. Ighalo, Dr Alhadji Malloum

  4. Hydration of $$p-$$aminobenzoic acid: structures and non-covalent bondings of aminobenzoic acid-water clusters

    Article • Journal of Molecular Modeling, January 2024, Springer Science + Business Media

    Dr Alhadji Malloum

  5. Structures of DMSO clusters and quantum cluster equilibrium (QCE)

    Article • Journal of Molecular Graphics and Modelling, January 2024, Elsevier

    Dr Alhadji Malloum

  6. Theoretical study of the Cu2+-glycine interaction in ammonia and temperature effects

    Article • Journal of Molecular Liquids, January 2024, Elsevier

    Dr Alhadji Malloum

  7. Review of the structure of tris(β-diketonato)manganese complexes

    Article • Journal of Molecular Structure, December 2023, Elsevier

    Joshua O. Ighalo, Dr Alhadji Malloum

  8. Recent advances on sustainable adsorbents for the remediation of noxious pollutants from water and wastewater: A critical review

    Article • Arabian Journal of Chemistry, December 2023, Elsevier

    Samar Sami Alkafaas, Dr Alhadji Malloum

  9. A review on ciprofloxacin removal from wastewater as a pharmaceutical contaminant: Covering adsorption to advanced oxidation processes to computational studies

    Article • Materials Today Communications, December 2023, Elsevier

    Samar Sami Alkafaas, Dr Alhadji Malloum

  10. Spectroscopic properties (FT-IR, NMR and UV) and DFT studies of amodiaquine

    Article • Heliyon, December 2023, Elsevier

    Dr Alhadji Malloum

  11. Adsorption of some cationic dyes onto two models of graphene oxide

    Article • Journal of Molecular Modeling, November 2023, Springer Science + Business Media

    Dr Alhadji Malloum

  12. Biochar from coconut residues: An overview of production, properties, and applications

    Article • Industrial Crops and Products, November 2023, Elsevier

    Joshua O. Ighalo, Dr Alhadji Malloum

  13. Computational methods for adsorption study in wastewater treatment

    Article • Journal of Molecular Liquids, November 2023, Elsevier

    Joshua O. Ighalo, Dr Alhadji Malloum

  14. Quantum cluster equilibrium prediction of liquid ethanol

    Article • Journal of Molecular Liquids, October 2023, Elsevier

    Dr Alhadji Malloum

  15. Liquid-phase adsorption modeling of Eosin Y and Erythrosin B dyes onto nanoscale zero-valent iron using response surface and computational methodologies

    Article • Sustainable Water Resources Management, September 2023, Springer Science + Business Media

    Dr. Chinenye Adaobi Igwegbe, Dr Alhadji Malloum

  16. Amoxicillin adsorption from aqueous solution by magnetite iron nanoparticles: molecular modelling and simulation

    Article • Indian Chemical Engineer, August 2023, Taylor & Francis

    Dr. Chinenye Adaobi Igwegbe, Joshua O. Ighalo, Dr Alhadji Malloum

  17. DFT benchmarking for adsorption energy in wastewater treatment

    Article • Molecular Physics, July 2023, Taylor & Francis

    Dr Alhadji Malloum

  18. A review on bioelectrochemical systems for emerging pollutants remediation: A computational approaches

    Article • Journal of Environmental Chemical Engineering, June 2023, Elsevier

    Dr Alhadji Malloum, Artur Banach

  19. Recent progress on the remediation of metronidazole antibiotic as emerging contaminant from water environments using sustainable adsorbents: A review

    Article • Journal of Water Process Engineering, February 2023, Elsevier

    Samar Sami Alkafaas, Dr Alhadji Malloum

  20. Solvation of Manganese(III) Ion in Water and in Ammonia

    Article • The Journal of Physical Chemistry A, January 2023, American Chemical Society (ACS)

    Dr Alhadji Malloum

  21. Microsolvation of phenol in water: structures, hydration free energy and enthalpy

    Article • Molecular Simulation, January 2023, Taylor & Francis

    Dr Alhadji Malloum

  22. Adsorption free energy of phenol onto coronene: Solvent and temperature effects

    Article • Journal of Molecular Graphics and Modelling, January 2023, Elsevier

    Dr Alhadji Malloum

  23. Hydrogen bond networks of dimethylsulfoxide (DMSO) pentamer

    Article • Journal of Molecular Graphics and Modelling, January 2023, Elsevier

    Dr Alhadji Malloum

  24. Optoelectrical, electronic, and thermodynamic DFT study of a carbon nanoring and its derivative: application as active layer material in organic solar cell performance improvement and nonlinear optics

    Article • Journal of Molecular Modeling, December 2022, Springer Science + Business Media

    Dr Alhadji Malloum

  25. Removal of mercury from industrial effluents by adsorption and advanced oxidation processes: A comprehensive review

    Article • Journal of Molecular Liquids, December 2022, Elsevier

    Samar Sami Alkafaas, Dr Alhadji Malloum

  26. Molecular simulations of the adsorption of aniline from waste-water

    Article • Journal of Molecular Graphics and Modelling, December 2022, Elsevier

    Dr Alhadji Malloum

  27. Sustainable technologies for the removal of Chloramphenicol from pharmaceutical industries Effluent: A critical review

    Article • Journal of Molecular Liquids, December 2022, Elsevier

    Dr Alhadji Malloum

  28. Nanotechnology as a tool for abiotic stress mitigation in horticultural crops

    Article • Biologia, November 2022, Springer Science + Business Media

    Samar Sami Alkafaas, Prof. Khalil M. Saad-Allah, Dr Alhadji Malloum

  29. Comparative study of electronic, optoelectronic, optical, and thermodynamic properties of two ovalene molecules and their derivatives functionalized with potassium and chlorine atoms

    Article • Polymer Bulletin, October 2022, Springer Science + Business Media

    Dr Alhadji Malloum

  30. Dimethylformamide clusters: non-covalent bondings, structures and temperature-dependence

    Article • Molecular Physics, September 2022, Taylor & Francis

    Dr Alhadji Malloum

  31. Beryllium ion coordination in Ammonia, methanol and water solvents

    Article • Journal of Molecular Liquids, August 2022, Elsevier

    Dr Alhadji Malloum

  32. Solvation energies of ferrous ion in methanol at various temperatures

    Article • Journal of Molecular Liquids, August 2022, Elsevier

    Dr Alhadji Malloum

  33. Dimethylsulfoxide (DMSO) clusters dataset: DFT relative energies, non-covalent interactions, and cartesian coordinates

    Article • Data in Brief, June 2022, Elsevier

    Dr Alhadji Malloum

  34. Unraveling the sequence of electron flow along the cyclocondensation reaction between ciprofloxacin and thiosemicarbazide through the bonding evolution theory

    Article • Journal of Molecular Graphics and Modelling, June 2022, Elsevier

    Dr Alhadji Malloum

  35. Modeling the Liquid-Phase Adsorption of Cephalexin onto Coated Iron Nanoparticles Using Response Surface and Molecular Modeling

    Article • Adsorption Science & Technology, May 2022, Hindawi Publishing Corporation

    Dr. Chinenye Adaobi Igwegbe, Dr Alhadji Malloum

  36. Data of electronic, reactivity, optoelectronic, linear and non-linear optical parameters of doping graphene oxide nanosheet with aluminum atom

    Article • Data in Brief, April 2022, Elsevier

    Dr Alhadji Malloum

  37. Enhancement of absorption capacity, optical and non-linear optical properties of graphene oxide nanosheet

    Article • Journal of Molecular Graphics and Modelling, March 2022, Elsevier

    Dr Alhadji Malloum

  38. Non-covalent interactions in dimethylsulfoxide (DMSO) clusters and DFT benchmarking

    Article • Journal of Molecular Liquids, March 2022, Elsevier

    Dr Alhadji Malloum

  39. Structures, binding energies and non-covalent interactions of furan clusters

    Article • Journal of Molecular Graphics and Modelling, March 2022, Elsevier

    Dr Alhadji Malloum

  40. Data to understand the nature of non-covalent interactions in the thiophene clusters

    Article • Data in Brief, February 2022, Elsevier

    Dr Alhadji Malloum

  41. Non-covalent interactions in small thiophene clusters

    Article • Journal of Molecular Liquids, February 2022, Elsevier

    Dr Alhadji Malloum

  42. QTAIM analysis dataset for non-covalent interactions in furan clusters

    Article • Data in Brief, February 2022, Elsevier

    Dr Alhadji Malloum

  43. New generation adsorbents for the removal of fluoride from water and wastewater: A review

    Article • Journal of Molecular Liquids, January 2022, Elsevier

    Joshua O. Ighalo, Dr. Chinenye Adaobi Igwegbe, Dr Alhadji Malloum

  44. A general review on the use of advance oxidation and adsorption processes for the removal of furfural from industrial effluents

    Article • Microporous and Mesoporous Materials, January 2022, Elsevier

    Dr Alhadji Malloum

  45. Novel green adsorbents for removal of aniline from industrial effluents: A review

    Article • Journal of Molecular Liquids, January 2022, Elsevier

    Dr Alhadji Malloum

  46. DFT investigation of Percyanation effect of coronene molecule: Comparative study with their Perhalogenated counterparts.

    Article • Polymer Bulletin, November 2021, Springer Science + Business Media

    Dr Alhadji Malloum

  47. Potential energy surface of the thiophene pentamer and non‐covalent interactions

    Article • International Journal of Quantum Chemistry, November 2021, Wiley

    Dr Alhadji Malloum

  48. Dyes adsorption from aqueous media through the nanotechnology: A review

    Article • Journal of Materials Research and Technology, September 2021, Elsevier

    Dr Alhadji Malloum

  49. DFT study of new organic materials based on PEDOT and 4-[2-(2-N, N-dihydroxy amino thiophene) vinyl] benzenamine

    Article • Journal of Molecular Modeling, September 2021, Springer Science + Business Media

    Dr Alhadji Malloum

  50. Free energy and enthalpy data of neutral and protonated clusters in the solvent phase

    Article • Data in Brief, August 2021, Elsevier

    Dr Alhadji Malloum

  51. Hydrogen bond networks of ammonia clusters: What we know and what we don’t know

    Article • Journal of Molecular Liquids, August 2021, Elsevier

    Dr Alhadji Malloum

  52. Solvation free energy of the proton in acetonitrile

    Article • Journal of Molecular Liquids, August 2021, Elsevier

    Dr Alhadji Malloum

  53. Perhalogenation and Percyanation of Coronene for Characterization of the New Efficient Organic Semiconductors for Charge Transport

    Article • July 2021, Springer Science + Business Media

    Dr Alhadji Malloum

  54. Accurate binding energies of ammonia clusters and benchmarking of hybrid DFT functionals

    Article • Computational and Theoretical Chemistry, June 2021, Elsevier

    Dr Alhadji Malloum

  55. Proton transfer free energy and enthalpy from water to methanol

    Article • Computational and Theoretical Chemistry, May 2021, Elsevier

    Dr Alhadji Malloum

  56. DFT study of new organic materials based on PEDOT and 4-[2-(2-N, N-dihydroxy amino thiophene) vinyl] benzanamine

    Article • April 2021, Springer Science + Business Media

    Dr Alhadji Malloum

  57. Determination of the absolute solvation free energy and enthalpy of the proton in solutions

    Article • Journal of Molecular Liquids, January 2021, Elsevier

    Dr Alhadji Malloum

  58. Structures of water clusters in the solvent phase and relative stability compared to gas phase

    Article • Polyhedron, January 2021, Elsevier

    Dr Alhadji Malloum

  59. Proton transfer free energy and enthalpy data from water to ammonia, water to acetonitrile and ammonia to acetonitrile

    Article • Data in Brief, December 2020, Elsevier

    Dr Alhadji Malloum

  60. Solvent effects on the structures of the neutral ammonia clusters

    Article • Computational and Theoretical Chemistry, December 2020, Elsevier

    Dr Alhadji Malloum

  61. DFT study of the influence of impurities on the structural, electronic, optoelectronic, and nonlinear optical properties of graphene nanosheet functionalized by the carboxyl group –COOH

    Article • Journal of Molecular Modeling, November 2020, Springer Science + Business Media

    Dr Alhadji Malloum

  62. Water-ammonia and water-acetonitrile proton transfer free energy

    Article • Journal of Molecular Liquids, November 2020, Elsevier

    Dr Alhadji Malloum

  63. Influence of zinc and copper on the electronic, linear, and nonlinear optical properties of organometallic complexes with phenalenyl radical: a computational study

    Article • Structural Chemistry, October 2020, Springer Science + Business Media

    Dr Alhadji Malloum

  64. Rotational thermodynamic parameters for symmetric-top, linear-top and spherical-top molecules: classical versus quantum approach and New analytical partition functions

    Article • Theoretical Chemistry Accounts, October 2020, Springer Science + Business Media

    Dr Alhadji Malloum

  65. Theoretical infrared spectrum of the ethanol hexamer

    Article • International Journal of Quantum Chemistry, April 2020, Wiley

    Dr Alhadji Malloum

  66. Binding energies and isomer distribution of neutral acetonitrile clusters

    Article • International Journal of Quantum Chemistry, March 2020, Wiley

    Dr Alhadji Malloum

  67. Exploration of the potential energy surfaces of small ethanol clusters

    Article • Physical Chemistry Chemical Physics, January 2020, Royal Society of Chemistry

    Dr Alhadji Malloum

  68. Global and local minima of protonated acetonitrile clusters

    Article • New Journal of Chemistry, January 2020, Royal Society of Chemistry

    Dr Alhadji Malloum

  69. Structures of the solvated copper(ii) ion in ammonia at various temperatures

    Article • New Journal of Chemistry, January 2020, Royal Society of Chemistry

    Dr Alhadji Malloum

  70. Large‐Sized Ammonia Clusters and Solvation Energies of the Proton in Ammonia

    Article • Journal of Computational Chemistry, September 2019, Wiley

    Dr Alhadji Malloum

  71. Structures, binding energies and temperature effects in $$ \left[ {{\text{Mg}}\left( {{\text{NH}}_{3} } \right)_{n = 1 - 10} } \right]^{2 + } $$ clusters

    Article • Theoretical Chemistry Accounts, May 2019, Springer Science + Business Media

    Dr Alhadji Malloum

  72. Structures of neutral ethanol hexamer

    Article • The Journal of Chemical Physics, March 2019, American Institute of Physics

    Dr Alhadji Malloum

  73. Single ion solvation

    Article • Journal of Computational Chemistry, March 2019, Wiley

    Dr Alhadji Malloum

  74. Structures of solvated ferrous ion clusters in ammonia and spin-crossover at various temperatures

    Article • New Journal of Chemistry, January 2019, Royal Society of Chemistry

    Dr Alhadji Malloum

  75. Structures, relative stability and binding energies of neutral water clusters, (H2O)2–30

    Article • New Journal of Chemistry, January 2019, Royal Society of Chemistry

    Dr Alhadji Malloum

  76. Large Sized Protonated Ammonia Clusters

    Article • The Journal of Chemical Physics, December 2018, American Institute of Physics

    Dr Alhadji Malloum

  77. Structures and spectroscopy of the ammonia eicosamer, (NH3)n=20

    Article • The Journal of Chemical Physics, July 2018, American Institute of Physics

    Dr Alhadji Malloum

  78. Solvation energies of the proton in methanol revisited and temperature effects

    Article • Physical Chemistry Chemical Physics, January 2018, Royal Society of Chemistry

    Dr Alhadji Malloum

  79. Solvation energies of the proton in ammonia explicitly versus temperature

    Article • The Journal of Chemical Physics, April 2017, American Institute of Physics

    Dr Alhadji Malloum

  80. Structures and spectroscopy of medium size protonated ammonia clusters at different temperatures, H+(NH3)10–16

    Article • The Journal of Chemical Physics, January 2017, American Institute of Physics

    Dr Alhadji Malloum

  81. Protonated Ammonia Clusters

    Article • Physical Chemistry Chemical Physics, January 2016, Royal Society of Chemistry

    Dr Alhadji Malloum

  82. Structures and relative stabilities of ammonia clusters at different temperatures: DFT vs. ab initio

    Article • Physical Chemistry Chemical Physics, January 2015, Royal Society of Chemistry

    Dr Alhadji Malloum