All Stories

  1. Novel application of (NH4)2Mo3S13 for vanadium adsorption: Experiments, characterization, kinetic and equilibrium modeling

    Article • Separation and Purification Technology, January 2024, Elsevier

    Dr Michael Badawi

  2. Wastewater reuse in agriculture: Prospects and challenges

    Article • Environmental Research, November 2023, Elsevier

    Dr Michael Badawi

  3. Adsorption of phenol by a Moroccan clay/ Hematite composite: Experimental studies and statistical physical modeling

    Article • Journal of Molecular Liquids, September 2023, Elsevier

    Dr Michael Badawi

  4. Products and coke shape-selectivity during anisole disproportionation over HZSM-5

    Article • Applied Catalysis A General, September 2023, Elsevier

    Dr Michael Badawi

  5. Utilization of alkali-activated dolomite waste toward the fabrication of an effective adsorbent: Experimental study and statistical physics formalism for the removal of methylene blue and crystal violet

    Article • Journal of Physics and Chemistry of Solids, September 2023, Elsevier

    Dr Michael Badawi

  6. Insight into the effect of alloying on the adsorption of benzene on Ag(100) surface: DFT calculations

    Article • Surface Science, August 2023, Elsevier

    Dr Michael Badawi

  7. Nanosilica from Averrhoa bilimbi juice pre-treated rice husk: Preparation and characterization

    Article • Journal of Cleaner Production, August 2023, Elsevier

    Dr Michael Badawi

  8. Polymeric hydrogels-based materials for wastewater treatment

    Article • Chemosphere, August 2023, Elsevier

    Dr Michael Badawi

  9. Unravelling the critical role of silanol in Pt/SiO2 for room temperature HCHO oxidation: An experimental and DFT study

    Article • Applied Catalysis B Environment and Energy, August 2023, Elsevier

    Dr Michael Badawi

  10. Elucidating the adsorption mechanism of herbicide Diuron onto activated carbons via steric, energetic and thermodynamic investigations

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

    Dr Michael Badawi

  11. Interplay between alkali-metal cations and silanol sites in nanosized CHA zeolite and implications for CO2 adsorption

    Article • Communications Chemistry, June 2023, Springer Science + Business Media

    Dr Michael Badawi

  12. Removal of enalapril maleate drug from industry waters using activated biochar prepared from Butia capitata seed. Kinetics, equilibrium, thermodynamic, and DFT calculations

    Article • Journal of Molecular Liquids, June 2023, Elsevier

    Dr Hai Nguyen Tran, Dr Farooq Sher, Dr Michael Badawi

  13. Carbon black and chitin nanofibers for green tyres: Preparation and property evaluation

    Article • Carbohydrate Polymers, June 2023, Elsevier

    Dr Michael Badawi

  14. Characterization, evaluation, and mechanism analysis of the functionalization of kaolin with a surfactant for the removal of diclofenac from aqueous solution

    Article • Chemical Engineering Journal, June 2023, Elsevier

    Dr Michael Badawi

  15. Green β-cyclodextrin nanosponges for the efficient adsorption of light rare earth elements: Cerium and lanthanum

    Article • Chemical Engineering Journal, June 2023, Elsevier

    Dr Michael Badawi

  16. Utilization of red clay brick waste in the green preparation of an efficient porous nanocomposite for phenol adsorption: Characterization, experiments and statistical physics treatment

    Article • Sustainable Chemistry and Pharmacy, May 2023, Elsevier

    Dr Michael Badawi

  17. A comprehensive study on paracetamol and ibuprofen adsorption onto biomass-derived activated carbon through experimental and theoretical assessments

    Article • Journal of Molecular Liquids, April 2023, Elsevier

    Dr Michael Badawi

  18. Novel 2D sulfur-doped V2O5 flakes and their applications in photoelectrochemical water oxidation and high-performance energy storage supercapacitors

    Article • Chemical Engineering Journal, April 2023, Elsevier

    Dr Michael Badawi

  19. Sustainable nitrogen removal in anammox-mediated systems: Microbial metabolic pathways, operational conditions and mathematical modelling

    Article • The Science of The Total Environment, April 2023, Elsevier

    Dr Michael Badawi

  20. Valorization of biowastes for clean energy production, environmental depollution and soil fertility

    Article • Journal of Environmental Management, April 2023, Elsevier

    Dr Michael Badawi

  21. Hydration Mechanisms of Tungsten Trioxide Revealed by Water Adsorption Isotherms and First-Principles Molecular Dynamics Simulations

    Article • The Journal of Physical Chemistry C, March 2023, American Chemical Society (ACS)

    Dr Michael Badawi

  22. Experimental and ab initio Investigation on the Effect of CO and CO2 during Hydrodeoxygenation of m‐Cresol over Co/SBA‐15

    Article • ChemCatChem, March 2023, Wiley

    Dr Michael Badawi

  23. A density functional theory study of thiophene and pyridine adsorption on Pt/Rh-doped Cu (100) surface

    Article • Surface Science, March 2023, Elsevier

    Dr Michael Badawi

  24. Advanced Design of Metal Nanoclusters and Single Atoms Embedded in C1N1‐Derived Carbon Materials for ORR, HER, and OER

    Article • Advanced Functional Materials, February 2023, Wiley

    Dr Michael Badawi

  25. Effect of intrinsic point defects on the catalytic and electronic properties of Cu2WS

    Article • Physical Review Materials, February 2023, American Physical Society (APS)

    Dr Michael Badawi

  26. A dispersion-corrected DFT method for zeolite-based CO2/N2 separation: Assessment and application

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

    Dr Michael Badawi

  27. Explaining the adsorption mechanism of the herbicide 2,4-D and the drug ketoprofen onto wheat husks Fagopyrum esculentum treated with H2SO4

    Article • Chemosphere, February 2023, Elsevier

    Dr Michael Badawi

  28. Potential of nickel nanoclusters supported on α-Al

    Article • Applied Surface Science, February 2023, Elsevier

    Dr Michael Badawi

  29. Valorization of micro-algae biomass for the development of green biorefinery: Perspectives on techno-economic analysis and the way towards sustainability

    Article • Chemical Engineering Journal, February 2023, Elsevier

    Dr Michael Badawi

  30. A systematic DFT screening of cationic faujasite-type zeolites for the adsorption of NO, NO2 and H2O

    Article • Molecular Systems Design & Engineering, January 2023, Royal Society of Chemistry

    Dr Michael Badawi

  31. Computer modelling of trace SO2 and NO2 removal from flue gases by utilizing Zn(ii) MOF catalysts

    Article • New Journal of Chemistry, January 2023, Royal Society of Chemistry

    Dr Michael Badawi

  32. Electronic and electrocatalytic properties of PbTiO3: unveiling the effect of strain and oxygen vacancy

    Article • Dalton Transactions, January 2023, Royal Society of Chemistry

    Dr Michael Badawi

  33. Exploitation of Bauhinia forficata residual fruit powder for the adsorption of cationic dyes

    Article • Chemical Engineering Journal, January 2023, Elsevier

    Dr Michael Badawi

  34. Potential of nanostructured carbon materials for iodine detection in realistic environments revealed by first-principles calculations

    Article • Physical Chemistry Chemical Physics, January 2023, Royal Society of Chemistry

    Dr Michael Badawi

  35. Unravelling the adsorption mechanism of phenol on zinc oxide at various coverages via statistical physics, artificial neural network modeling and ab initio molecular dynamics

    Article • Chemical Engineering Journal, January 2023, Elsevier

    Dr Michael Badawi

  36. Effect of the water coverage on the interaction of O2and H2with the Na-LTA zeolite by first-principles simulations

    Article • Inorganic Chemistry Frontiers, January 2023, Royal Society of Chemistry

    Dr Michael Badawi

  37. Quantum chemical hydrogenolysis strategy for elimination of heteroatoms in biomass homologous organic compounds based on oxolane and thiolane

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

    Dr Michael Badawi

  38. Enhanced adsorption of ketoprofen and 2,4-dichlorophenoxyactic acid on Physalis peruviana fruit residue functionalized with H2SO4: Adsorption properties and statistical physics modeling

    Article • Chemical Engineering Journal, October 2022, Elsevier

    Dr. Sami Rtimi, Dr Michael Badawi

  39. Recent advances in aqueous virus removal technologies

    Article • Chemosphere, October 2022, Elsevier

    Dr Michael Badawi

  40. Unravelling the Methylene Blue Adsorption Mechanism on Doped and Nondoped Polyaniline: A Combined Molecular Modeling and Experimental Investigation

    Article • International Journal of Chemical Engineering, September 2022, Wiley

    Dr Michael Badawi

  41. Computational Exploration of a Metal(II) Catecholate-Functionalized UiO-66 Nanoporous Metal–Organic Framework for Effective NOx Capture

    Article • ACS Applied Nano Materials, September 2022, American Chemical Society (ACS)

    Dr Michael Badawi

  42. Unveiling the electronic properties of the Janus HfSSe monolayer and its partially oxygenated counterparts from ab initio calculations

    Article • Materials Chemistry and Physics, September 2022, Elsevier

    Dr Michael Badawi

  43. Colocasia esculenta stems for the isolation of cellulose nanofibers: a chlorine-free method for the biomass conversion

    Article • Biomass Conversion and Biorefinery, August 2022, Springer Science + Business Media

    Dr. R.A. Ilyas, Dr Michael Badawi

  44. Dynamics of Topology-dependent Water Purification by Siliceous Zeolite Membranes

    Article • Journal of Molecular Liquids, August 2022, Elsevier

    Dr Michael Badawi

  45. Sustainable Kerala rice husk ash for formulation of basic tyre tread: Taking first step

    Article • Sustainable Materials and Technologies, July 2022, Elsevier

    Dr Michael Badawi

  46. Access to sodalite cages in ion-exchanged nanosized FAU zeolites probed by hyperpolarized 129Xe NMR and DFT calculations

    Article • Microporous and Mesoporous Materials, June 2022, Elsevier

    Dr Michael Badawi

  47. Effect of oxalic acid and sulphuric acid hydrolysis on the preparation and properties of pineapple pomace derived cellulose nanofibers and nanopapers

    Article • International Journal of Biological Macromolecules, June 2022, Elsevier

    Dr Michael Badawi

  48. Growth and annealing effect on the Cu thin film deposited on Si (0 0 1) surface

    Article • Journal of Crystal Growth, May 2022, Elsevier

    Dr Michael Badawi

  49. Molecular picture of the adsorption of phenol, toluene, carbon dioxide and water on kaolinite basal surfaces

    Article • Applied Surface Science, May 2022, Elsevier

    Dr Michael Badawi

  50. Ordered sodium zeolite-templated carbon with high first discharge capacity for sodium battery application

    Article • Microporous and Mesoporous Materials, May 2022, Elsevier

    Dr Michael Badawi

  51. Stacking effect on electronic properties of InSe/blue phosphorene and GaSe/blue phosphorene heterostructures from first-principles

    Article • Physica E Low-dimensional Systems and Nanostructures, May 2022, Elsevier

    Dr Michael Badawi

  52. Synergistic effects between fatty acids and non-ionic reagents for the selective flotation of scheelite from a complex tungsten skarn ore

    Article • Minerals Engineering, May 2022, Elsevier

    Dr Michael Badawi

  53. Using an enhanced multilayer model to analyze the performance of nickel alginate/graphene oxide aerogel, nickel alginate aerogel/activated carbon, and activated carbon in the adsorption of a textile dye pollutant

    Article • Environmental Science and Pollution Research, April 2022, Springer Science + Business Media

    Dr Michael Badawi

  54. Adaptation of advanced physical models to interpret the adsorption isotherms of lead and cadmium ions onto activated carbon in single-compound and binary systems

    Article • Environmental Science and Pollution Research, April 2022, Springer Science + Business Media

    Dr Michael Badawi

  55. Elucidation of the IR of Cu and Mn substituted intraframework SiBEA zeolites

    Article • Topics in Catalysis, April 2022, Springer Science + Business Media

    Dr Michael Badawi

  56. Graphene/g-carbon nitride (GO/g-C3N4) nanohybrids as a sensor material for the detection of methyl parathion and carbendazim

    Article • Chemosphere, April 2022, Elsevier

    Dr Michael Badawi

  57. Layer-by-layer polymer deposited fabrics with superior flame retardancy and electrical conductivity

    Article • Reactive and Functional Polymers, April 2022, Elsevier

    Dr Michael Badawi

  58. Polysaccharides in fabrication of membranes: A review

    Article • Carbohydrate Polymers, April 2022, Elsevier

    Dr Michael Badawi

  59. Understanding the Cu2+ adsorption mechanism on activated carbon using advanced statistical physics modelling

    Article • Environmental Science and Pollution Research, March 2022, Springer Science + Business Media

    Dr Michael Badawi

  60. First-Principles Modeling of Dye Anchoring on (001) γ-Monoclinic WO3 Surfaces: The Role of Oxygen Vacancies

    Article • The Journal of Physical Chemistry C, March 2022, American Chemical Society (ACS)

    Dr Michael Badawi

  61. Engineered biochar: A way forward to environmental remediation

    Article • Fuel, March 2022, Elsevier

    Dr Michael Badawi

  62. Functionalized hydrochar-based catalysts for biodiesel production via oil transesterification: Optimum preparation conditions and performance assessment

    Article • Fuel, March 2022, Elsevier

    Dr Michael Badawi

  63. High-Pressure Properties of Wolframite-Type ScNbO4

    Article • The Journal of Physical Chemistry C, February 2022, American Chemical Society (ACS)

    Dr Michael Badawi

  64. Assessing the Accuracy of Machine Learning Thermodynamic Perturbation Theory: Density Functional Theory and Beyond

    Article • Journal of Chemical Theory and Computation, February 2022, American Chemical Society (ACS)

    Dr Michael Badawi

  65. Insights Into the Mn(VII) and Cr(VI) Adsorption Mechanisms on Purified Diatomite/MCM-41 Composite: Experimental Study and Statistical Physics Analysis

    Article • Frontiers in Chemistry, February 2022, Frontiers

    Dr Michael Badawi

  66. Impact of Sn doping on the hydrogen detection characteristics of ZnO thin films: Insights from experimental and DFT combination

    Article • Applied Surface Science, February 2022, Elsevier

    Dr Michael Badawi

  67. Contribution of DFT to the optimization of Ni-based catalysts for dry reforming of methane: a review

    Article • Catalysis Reviews, January 2022, Taylor & Francis

    Dr Michael Badawi

  68. Ab initio molecular dynamics investigation of the co-adsorption of iodine species with CO and H2O in silver-exchanged chabazite

    Article • Physical Chemistry Chemical Physics, January 2022, Royal Society of Chemistry

    Dr Michael Badawi

  69. Adsorption of NO, NO2 and H2O in divalent cation faujasite type zeolites: a density functional theory screening approach

    Article • Physical Chemistry Chemical Physics, January 2022, Royal Society of Chemistry

    Dr Michael Badawi

  70. Beneficial effect of Au and Pt doping of the Ag-(100) surface for thiophene and pyridine adsorption from density functional theory calculations

    Article • Chemical Physics, January 2022, Elsevier

    Dr Michael Badawi

  71. Effect of Al3+ and Mg2+ on the flotation of fluorapatite using fatty- and hydroxamic-acid collectors – A multiscale investigation

    Article • Applied Surface Science, January 2022, Elsevier

    Dr Michael Badawi

  72. Effect of the sulfur termination on the properties of Hf2CO2MXene

    Article • Physical Chemistry Chemical Physics, January 2022, Royal Society of Chemistry

    Dr Michael Badawi

  73. Performance and interactions of diclofenac adsorption using Alginate/Carbon-based Films: Experimental investigation and statistical physics modelling

    Article • Chemical Engineering Journal, January 2022, Elsevier

    Dr Michael Badawi

  74. Rational approach for an optimized formulation of silver-exchanged zeolites for iodine capture from first-principles calculations

    Article • Molecular Systems Design & Engineering, January 2022, Royal Society of Chemistry

    Dr Michael Badawi

  75. Sustainable Downstream Separation of Itaconic Acid Using Carbon-Based Adsorbents

    Article • Adsorption Science & Technology, January 2022, SAGE Publications

    Dr Michael Badawi

  76. Thermodynamics and Mechanism of the Adsorption of Heavy Metal Ions on Keratin Biomasses for Wastewater Detoxification

    Article • Adsorption Science & Technology, January 2022, SAGE Publications

    Dr Michael Badawi

  77. Understanding the thermodynamic, dynamic, bonding, and electrocatalytic properties of low-dimensional MgPSe3

    Article • Dalton Transactions, January 2022, Royal Society of Chemistry

    Dr Michael Badawi

  78. Outstanding Performance of a New Exfoliated Clay Impregnated with Rutile TiO2 Nanoparticles Composite for Dyes Adsorption: Experimental and Theoretical Studies

    Article • Coatings, December 2021, MDPI AG

    Dr Michael Badawi

  79. Hydration of magnesite and dolomite minerals: new insights from ab initio molecular dynamics

    Article • Colloids and Surfaces A Physicochemical and Engineering Aspects, December 2021, Elsevier

    Dr Michael Badawi

  80. One-step fabrication of a new outstanding rutile TiO2 nanoparticles/anthracite adsorbent: Modeling and physicochemical interpretations for malachite green removal

    Article • Chemical Engineering Journal, December 2021, Elsevier

    Dr Michael Badawi

  81. Selective adsorption of glucose towards itaconic acid on amorphous silica surfaces: Insights from density functional theory calculations

    Article • Journal of Molecular Liquids, December 2021, Elsevier

    Dr Michael Badawi

  82. Ab initio investigation of the adsorption of phenolic compounds, CO, and H2

    Article • Applied Surface Science, November 2021, Elsevier

    Dr Michael Badawi

  83. Adsorption of 3-aminophenol and resorcinol on avocado seed activated carbon: Mathematical modelling, thermodynamic study and description of adsorbent performance

    Article • Journal of Molecular Liquids, November 2021, Elsevier

    Dr Michael Badawi

  84. Hydration mechanisms of scheelite from adsorption isotherms and ab initio molecular dynamics simulations

    Article • Applied Surface Science, October 2021, Elsevier

    Dr Michael Badawi

  85. Nucleic Acids under Stress: Understanding and Simulating Nucleobase Fragmentation Pathways

    Article • ChemPlusChem, October 2021, Wiley

    Dr Michael Badawi

  86. Adsorption of Toluene and Water over Cationic-Exchanged Y Zeolites: A DFT Exploration

    Article • Molecules, September 2021, MDPI AG

    Dr Michael Badawi

  87. Trapping of Ag+, Cu2+, and Co2+ by faujasite zeolite Y: New interpretations of the adsorption mechanism via DFT and statistical modeling investigation

    Article • Chemical Engineering Journal, September 2021, Elsevier

    Dr Michael Badawi

  88. In silicoinvestigations of someCyperus rotunduscompounds as potential anti-inflammatory inhibitors of 5-LO and LTA4H enzymes

    Article • Journal of Biomolecular Structure and Dynamics, August 2021, Taylor & Francis

    Dr Michael Badawi

  89. Understanding the optical and bonding properties of hybrid metal-halide (C5H16NP) PbX4 (X = Cl, Br, I) perovskite: A density-functional theory study

    Article • Inorganic Chemistry Communications, August 2021, Elsevier

    Dr Michael Badawi

  90. Understanding the Fundamentals of Microporosity Upgrading in Zeolites: Increasing Diffusion and Catalytic Performances

    Article • Advanced Science, July 2021, Wiley

    Dr Michael Badawi

  91. Adsorption of ketoprofen and 2- nitrophenol on activated carbon prepared from winery wastes: A combined experimental and theoretical study

    Article • Journal of Molecular Liquids, July 2021, Elsevier

    Dr Michael Badawi

  92. Single and simultaneous adsorption of Cr(VI) and Cu (II) on a novel Fe3O4/pine cones gel beads nanocomposite: Experiments, characterization and isotherms modeling

    Article • Chemical Engineering Journal, July 2021, Elsevier

    Dr Michael Badawi

  93. Hybrid localized graph kernel for machine learning energy‐related properties of molecules and solids

    Article • Journal of Computational Chemistry, May 2021, Wiley

    Dr Michael Badawi

  94. Investigation of tautomerism of 1,3,5-triazine derivative, stability, and acidity of its tautomers from density functional theory

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

    Dr Michael Badawi

  95. Make it clean, make it safe: A review on virus elimination via adsorption

    Article • Chemical Engineering Journal, May 2021, Elsevier

    Dr Michael Badawi

  96. Theoretical study and analysis of o-nitrophenol adsorption using layered double hydroxides containing Ca-Al, Ni-Al and Zn-Al

    Article • Environmental Science and Pollution Research, April 2021, Springer Science + Business Media

    Dr Michael Badawi

  97. Interaction between fine particles of fluorapatite and phosphoric acid unraveled by surface spectroscopies

    Article • Powder Technology, April 2021, Elsevier

    Dr Michael Badawi

  98. Latex/AgNPs: Synthesis, and Their Antibacterial Activity

    Article • Journal of Cluster Science, March 2021, Springer Science + Business Media

    Dr Michael Badawi

  99. Ab initio screening of zeolite Y formulations for efficient adsorption of thiophene in presence of benzene

    Article • Applied Surface Science, March 2021, Elsevier

    Dr Michael Badawi

  100. Effect of halogenation on the optical and electronic properties of tetrathienoanthracene and tetrathionoacridine derivatives: A DFT study

    Article • Computational Condensed Matter, March 2021, Elsevier

    Dr Michael Badawi

  101. Molecular insights on the adsorption of some pharmaceutical residues from wastewater on kaolinite surfaces

    Article • Chemical Engineering Journal, March 2021, Elsevier

    Dr Michael Badawi

  102. Adsorption mechanisms of fatty acids on fluorite unraveled by infrared spectroscopy and first-principles calculations

    Article • Journal of Colloid and Interface Science, February 2021, Elsevier

    Dr Michael Badawi

  103. An ab initio study of the electronic properties of the ferroelectric heterostructure In2Se3/Bi2Se3

    Article • Applied Surface Science, February 2021, Elsevier

    Dr Michael Badawi

  104. Adsorption of water in Na-LTA zeolites: an ab initio molecular dynamics investigation

    Article • Physical Chemistry Chemical Physics, January 2021, Royal Society of Chemistry

    Dr Michael Badawi

  105. Co-precipitation polymerization of dual functional monomers and polystyrene-co-divinylbenzene for ciprofloxacin imprinted polymer preparation

    Article • RSC Advances, January 2021, Royal Society of Chemistry

    Dr Michael Badawi

  106. Competitive adsorption of phenol and toluene onto silica-supported transition metal clusters for biofuel purification

    Article • Molecular Systems Design & Engineering, January 2021, Royal Society of Chemistry

    Dr Michael Badawi

  107. Low-dimensional HfS2as SO2adsorbent and gas sensor: effect of water and sulfur vacancies

    Article • Physical Chemistry Chemical Physics, January 2021, Royal Society of Chemistry

    Dr Michael Badawi

  108. Simultaneous adsorption of acetaminophen, diclofenac and tetracycline by organo-sepiolite: Experiments and statistical physics modelling

    Article • Chemical Engineering Journal, January 2021, Elsevier

    Dr Michael Badawi

  109. Sintering and deposition of homo- and heteronanoparticles of aluminum and nickel on aluminum (100) substrate

    Article • Chemical Physics, January 2021, Elsevier

    Dr Michael Badawi

  110. Understanding the Pressure Effect on the Elastic, Electronic, Vibrational, and Bonding Properties of the CeScO3Perovskite

    Article • The Journal of Physical Chemistry C, December 2020, American Chemical Society (ACS)

    Dr Michael Badawi

  111. Correlation Between Structure and Mechanical Properties of Amorphous Cu–Ag Alloys

    Article • physica status solidi (b), December 2020, Wiley

    Dr Michael Badawi

  112. Adsorption of methylene blue on silica nanoparticles: Modelling analysis of the adsorption mechanism via a double layer model

    Article • Journal of Molecular Liquids, December 2020, Elsevier

    Dr Michael Badawi

  113. Biofuel purification: Coupling experimental and theoretical investigations for efficient separation of phenol from aromatics by zeolites

    Article • Chemical Engineering Journal, December 2020, Elsevier

    Dr Michael Badawi

  114. Fabrication and characterization of a thin coated adsorbent for antibiotic and analgesic adsorption: Experimental investigation and statistical physical modelling

    Article • Chemical Engineering Journal, December 2020, Elsevier

    Dr Michael Badawi

  115. Interaction between transition metals (Co, Ni, and Cu) systems and amorphous silica surfaces: A DFT investigation

    Article • Applied Surface Science, December 2020, Elsevier

    Dr Michael Badawi

  116. Physicochemical interpretation of the adsorption of 4-Bromophenol and 4-Chloroaniline on an activated carbon

    Article • Journal of Environmental Chemical Engineering, December 2020, Elsevier

    Dr Michael Badawi

  117. Statistical physics interpretation of the adsorption mechanism of Pb2+, Cd2+ and Ni2+ on chicken feathers

    Article • Journal of Molecular Liquids, December 2020, Elsevier

    Dr Michael Badawi

  118. Water-silanol interactions on the amorphous silica surface: A dispersion-corrected DFT investigation

    Article • Journal of Molecular Liquids, December 2020, Elsevier

    Dr Michael Badawi

  119. Understanding the adsorption mechanism of Ag+ and Hg2+ on functionalized layered double hydroxide via statistical physics modeling

    Article • Applied Clay Science, November 2020, Elsevier

    Dr Michael Badawi

  120. Synergistic adsorption of lanthanum ions and fatty acids for efficient rare-earth phosphate recovery: Surface analysis and ab initio molecular dynamics studies

    Article • Applied Surface Science, October 2020, Elsevier

    Dr Michael Badawi

  121. Elimination of Thiophenic Compounds by Cycloaddition with Ethylene for an Efficient Purification of Fuels: A DFT Study

    Article • Topics in Catalysis, September 2020, Springer Science + Business Media

    Dr Michael Badawi

  122. Structure–Elasticity Relationship of Potassium Silicate Glasses from Brillouin Light Scattering Spectroscopy and Molecular Dynamics Simulations

    Article • The Journal of Physical Chemistry, September 2020, American Chemical Society (ACS)

    Dr Michael Badawi

  123. In silico drug discovery of IKK-β inhibitors from 2-amino-3-cyano-4-alkyl-6-(2-hydroxyphenyl) pyridine derivatives based on QSAR, docking, molecular dynamics and drug-likeness evaluation studies

    Article • Journal of Biomolecular Structure and Dynamics, September 2020, Taylor & Francis

    Dr Michael Badawi

  124. Origin of the outstanding performance of Zn Al and Mg Fe layered double hydroxides in the adsorption of 2-nitrophenol: A statistical physics assessment

    Article • Journal of Molecular Liquids, September 2020, Elsevier

    Dr Michael Badawi

  125. Structure, stability, and surface diffusion of clusters: Pt4/Cu (110) AND Au4/Ag (110) surface by molecular dynamics

    Article • The European Physical Journal Applied Physics, September 2020, EDP Sciences

    Dr Michael Badawi

  126. Ternary adsorption of cobalt, nickel and methylene blue on a modified chitin: Phenomenological modeling and physical interpretation of the adsorption mechanism

    Article • International Journal of Biological Macromolecules, September 2020, Elsevier

    Dr Michael Badawi

  127. Assessing the Potential of Amorphous Silica Surfaces for the Removal of Phenol from Biofuel: A Density Functional Theory Investigation

    Article • The Journal of Physical Chemistry C, August 2020, American Chemical Society (ACS)

    Dr Michael Badawi

  128. Imprinting isolated single iron atoms onto mesoporous silica by templating with metallosurfactants

    Article • Journal of Colloid and Interface Science, August 2020, Elsevier

    Dr Michael Badawi

  129. Kinetic, thermodynamic and mechanism study of the adsorption of phenol on Moroccan clay

    Article • Journal of Molecular Liquids, August 2020, Elsevier

    Dr Michael Badawi

  130. Synergistic adsorption of Pb2+ and CrO42− on an engineered biochar highlighted by statistical physical modeling

    Article • Journal of Molecular Liquids, August 2020, Elsevier

    Dr Michael Badawi

  131. DNA Nucleobase under Ionizing Radiation: Unexpected Proton Transfer by Thymine Cation in Water Nanodroplets

    Article • Chemistry - A European Journal, July 2020, Wiley

    Dr Michael Badawi

  132. Effects of Wall Slip on Convective Heat Transfers of Giesekus Fluid in Microannulus

    Article • Journal of Heat Transfer, June 2020, ASME International

    Dr Michael Badawi

  133. Grafting of iron on amorphous silica surfaces from ab initio calculations

    Article • The Journal of Chemical Physics, June 2020, American Institute of Physics

    Dr Michael Badawi

  134. DNA Nucleobase Under Ionizing Radiation: Unexpected Proton Transfer by Thymine Cation in Water Nanodroplets

    Article • April 2020, American Chemical Society (ACS)

    Dr Michael Badawi

  135. The Challenge of Tungsten Skarn Processing by Froth Flotation: A Review

    Article • Frontiers in Chemistry, April 2020, Frontiers

    Dr Michael Badawi

  136. Copper-enriched diamond-like carbon coatings promote regeneration at the bone–implant interface

    Article • Heliyon, April 2020, Elsevier

    Masoud Mozafari, payam zarrintaj, Dr Michael Badawi

  137. Improved tribological properties, thermal and colloidal stability of poly-α-olefins based lubricants with hydrophobic MoS2 submicron additives

    Article • Journal of Colloid and Interface Science, March 2020, Elsevier

    Dr Michael Badawi, Professor Tarik CHAFIK

  138. Disclosing the behavior under hydrostatic pressure of rhombohedral MgIn2Se4by means of first-principles calculations

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

    Dr Michael Badawi

  139. Incorporation of trivalent cations in NaX zeolite nanocrystals for the adsorption of O2 in the presence of CO2

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

    Dr Michael Badawi

  140. Adsorption and diffusion of Pt, Cu, Ag and Au on missing row reconstructed Pt(110) surfaces: An ab initio investigation

    Article • Surface Science, December 2019, Elsevier

    Dr Michael Badawi

  141. A review of atomistic simulation methods for surface physical-chemistry phenomena applied to froth flotation

    Article • Minerals Engineering, November 2019, Elsevier

    Dr Michael Badawi

  142. Atomistic description of phenol, CO and H2O adsorption over crystalline and amorphous silica surfaces for hydrodeoxygenation applications

    Article • Applied Surface Science, November 2019, Elsevier

    Dr Michael Badawi

  143. Ab Initio Study of the Stepwise versus Concerted Fragmentation Pathways in Microhydrated Thymine Radical Cations

    Article • Chemistry - A European Journal, October 2019, Wiley

    Dr Michael Badawi

  144. Computing RPA Adsorption Enthalpies by Machine Learning Thermodynamic Perturbation Theory

    Article • Journal of Chemical Theory and Computation, October 2019, American Chemical Society (ACS)

    Dr Michael Badawi

  145. An ab initio study of the ferroelectric In2Se3/graphene heterostructure

    Article • Physica E Low-dimensional Systems and Nanostructures, October 2019, Elsevier

    Dr Michael Badawi

  146. Surface chemistry of halloysite nanotubes controls the curability of low filled epoxy nanocomposites

    Article • Progress in Organic Coatings, October 2019, Elsevier

    Dr Michael Badawi

  147. Untangling electronic, optical and bonding properties of hexagonal bismuth borate SrBi2B2O7 crystal for ultraviolet opto-electronic applications: An ab initio study

    Article • Journal of Alloys and Compounds, September 2019, Elsevier

    Dr Michael Badawi

  148. Quantum Effects on the Diffusivity of Hydrogen Isotopes in Zeolites

    Article • The Journal of Physical Chemistry C, September 2019, American Chemical Society (ACS)

    Dr Michael Badawi

  149. Adsorption of volatile organic and iodine compounds over silver-exchanged mordenites: A comparative periodic DFT study for several silver loadings

    Article • Applied Surface Science, August 2019, Elsevier

    Dr Michael Badawi

  150. Pressure effects on local atomic structure of Ni15Co15Al70 metallic glasses

    Article • Computational Materials Science, August 2019, Elsevier

    Dr Michael Badawi

  151. Quantum mechanistic study of furan and 2-methylfuran hydrodeoxygenation on molybdenum and tungsten sulfide clusters

    Article • Journal of Molecular Modeling, July 2019, Springer Science + Business Media

    Dr Michael Badawi

  152. Electronic structure and optical properties of isolated and TiO 2 ‐grafted free base porphyrins for water oxidation: A challenging test case for DFT and TD‐DFT

    Article • Journal of Computational Chemistry, July 2019, Wiley

    Dr Michael Badawi

  153. Relationship between electronic structures and antiplasmodial activities of xanthone derivatives: a 2D-QSAR approach

    Article • Structural Chemistry, May 2019, Springer Science + Business Media

    Dr Michael Badawi

  154. Computational insights into the structure of barium titanosilicate glasses

    Article • Journal of the American Ceramic Society, May 2019, Wiley

    Dr Michael Badawi

  155. A first principle evaluation of the adsorption mechanism and stability of volatile organic compounds into NaY zeolite

    Article • Zeitschrift für Kristallographie - Crystalline Materials, May 2019, De Gruyter

    Dr Michael Badawi

  156. Dibenzyl Disulfide Adsorption on Cationic Exchanged Faujasites: A DFT Study

    Article • Nanomaterials, May 2019, MDPI AG

    Dr Michael Badawi

  157. Comment on: Effects of crystal chemistry on sodium oleate adsorption on fluorite surface investigated by molecular dynamics simulation: Renji Zheng, Zijie Ren, Huimin Gao, Zhijie Chen, Yupeng Qian, Yubiao Li, Minerals Engineering, vol. 124, pp. 77–85, ...

    Article • Minerals Engineering, May 2019, Elsevier

    Dr Michael Badawi

  158. Bridging molecular dynamics and correlated wave-function methods for accurate finite-temperature properties

    Article • Physical Review Materials, April 2019, American Physical Society (APS)

    Dr Michael Badawi

  159. Benchmarking the performance of approximate van der Waals methods for the structural and energetic properties of SiO2 and AlPO4 frameworks

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

    Dr Michael Badawi, Dr Michael Fischer

  160. Ionization and fragmentation of uracil upon microhydration

    Article • Physical Chemistry Chemical Physics, January 2019, Royal Society of Chemistry

    Dr Michael Badawi

  161. Ab initio screening of cation-exchanged zeolites for biofuel purification

    Article • Molecular Systems Design & Engineering, January 2019, Royal Society of Chemistry

    Dr Michael Badawi

  162. Synergistic adsorptions of Na2CO3 and Na2SiO3 on calcium minerals revealed by spectroscopic and ab initio molecular dynamics studies

    Article • Chemical Science, January 2019, Royal Society of Chemistry

    Dr Michael Badawi

  163. Proton Mobility, Intrinsic Acid Strength, and Acid Site Location in Zeolites Revealed by Varying Temperature Infrared Spectroscopy and Density Functional Theory Studies

    Article • Journal of the American Chemical Society, November 2018, American Chemical Society (ACS)

    Dr Michael Badawi

  164. Molecular Insight into Fatty Acid Adsorption on Bare and Hydrated (111) Fluorite Surface

    Article • The Journal of Physical Chemistry, November 2018, American Chemical Society (ACS)

    Dr Michael Badawi

  165. Adsorption of NO, NO2, CO, H2O and CO2 over isolated monovalent cations in faujasite zeolite: a periodic DFT investigation

    Article • Theoretical Chemistry Accounts, November 2018, Springer Science + Business Media

    Dr Michael Badawi

  166. Elastic and structural properties of low silica calcium aluminosilicate glasses from molecular dynamics simulations

    Article • Journal of Non-Crystalline Solids, November 2018, Elsevier

    Dr Michael Badawi

  167. Selective Capture of Phenol from Biofuel Using Protonated Faujasite Zeolites with Different Si/Al Ratios

    Article • The Journal of Physical Chemistry C, October 2018, American Chemical Society (ACS)

    Dr Michael Badawi

  168. Curing behavior of epoxy/Fe3O4 nanocomposites: A comparison between the effects of bare Fe3O4, Fe3O4/SiO2/chitosan and Fe3O4/SiO2/chitosan/imide/phenylalanine-modified nanofillers

    Article • Progress in Organic Coatings, October 2018, Elsevier

    Dr Michael Badawi

  169. Comparative study of structural and electronic properties of GaSe and InSe polytypes

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

    Dr Michael Badawi

  170. New reagent formulations for selective flotation of scheelite from a skarn ore with complex calcium minerals gangue

    Article • Minerals Engineering, July 2018, Elsevier

    Dr Michael Badawi

  171. Forced convection heat transfer of Giesekus fluid with wall slip above the critical shear stress in pipes

    Article • International Journal of Heat and Fluid Flow, June 2018, Elsevier

    Dr Michael Badawi

  172. Surface Properties of Fluorite in Presence of Water: An Atomistic Investigation

    Article • The Journal of Physical Chemistry, April 2018, American Chemical Society (ACS)

    Dr Michael Badawi

  173. A DFT study of RuO4interactions with porous materials: metal–organic frameworks (MOFs) and zeolites

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

    Dr Michael Badawi

  174. Evaluation of the Inhibiting Effect of Organic Compounds on the Adsorption of Iodine Compounds in Cation-Exchanged Zeolites: A DFT Study

    Article • January 2018, Springer Science + Business Media

    Dr Michael Badawi

  175. Influence of water, dihydrogen and dioxygen on the stability of the Cr 2 O 3 surface: A first-principles investigation

    Article • Surface Science, December 2017, Elsevier

    Dr Michael Badawi

  176. Syntheses, crystal structures, and optical properties of CsBa5Ti2Se9Cl and CsBa2Cl5

    Article • Journal of Solid State Chemistry, September 2017, Elsevier

    Dr Michael Badawi

  177. Performance of CuII-, PbII-, and HgII-Exchanged Mordenite in the Adsorption of I2, ICH3, H2O, CO, ClCH3, and Cl2: A Density Functional Study

    Article • ChemPhysChem, May 2017, Wiley

    Dr Michael Badawi

  178. Competing structures in (In,Ga)Se and (In,Ga)2 Se3 semiconductors

    Article • physica status solidi (b), April 2017, Wiley

    Dr Michael Badawi

  179. Evaluation of volatile iodine trapping in presence of contaminants: A periodic DFT study on cation exchanged-faujasite

    Article • Microporous and Mesoporous Materials, February 2017, Elsevier

    Dr Michael Badawi

  180. Dissociative iodomethane adsorption on Ag-MOR and the formation of AgI clusters: an ab initio molecular dynamics study

    Article • Physical Chemistry Chemical Physics, January 2017, Royal Society of Chemistry

    Dr Michael Badawi

  181. Thermodynamic and structural properties of binary calcium silicate glasses: insights from molecular dynamics

    Article • Physical Chemistry Chemical Physics, January 2017, Royal Society of Chemistry

    Dr Michael Badawi

  182. Effect of Sodium Oxide Modifier on Structural and Elastic Properties of Silicate Glass

    Article • The Journal of Physical Chemistry, December 2016, American Chemical Society (ACS)

    Dr Michael Badawi

  183. A DFT investigation of the adsorption of iodine compounds and water in H-, Na-, Ag-, and Cu- mordenite

    Article • The Journal of Chemical Physics, June 2016, American Institute of Physics

    Dr Michael Badawi

  184. Crystal structure and energy bands of (Ga/In)Se and Cu(In,Ga)Se2semiconductors in comparison

    Article • physica status solidi (b), January 2016, Wiley

    Dr Michael Badawi

  185. Impact of the Si/Al ratio on the selective capture of iodine compounds in silver-mordenite: a periodic DFT study

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

    Dr Michael Badawi

  186. Hydrodeoxygenation of Phenolic Compounds by Sulfided (Co)Mo/Al2O3Catalysts, a Combined Experimental and Theoretical Study

    Article • Oil & Gas Science and Technology – Revue d’IFP Energies nouvelles, April 2013, EDP Sciences

    Dr Michael Badawi

  187. A DFT study of the hematite surface state in the presence of H2, H2O and O2

    Article • Surface Science, April 2013, Elsevier

    Dr Michael Badawi

  188. Ab initio calculations and iodine kinetic modeling in the reactor coolant system of a pressurized water reactor in case of severe nuclear accident

    Article • Computational and Theoretical Chemistry, June 2012, Elsevier

    Dr Michael Badawi

  189. n-Heptane cracking over mixtures of HY and HZSM-5 zeolites: Influence of the presence of phenol

    Article • Fuel, April 2012, Elsevier

    Dr Michael Badawi

  190. Molecular structures and thermodynamic properties of 12 gaseous cesium-containing species of nuclear safety interest: Cs2, CsH, CsO, Cs2O, CsX, and Cs2X2 (X=OH, Cl, Br, and I)

    Article • Journal of Nuclear Materials, January 2012, Elsevier

    Dr Michael Badawi

  191. Effect of water on the stability of Mo and CoMo hydrodeoxygenation catalysts: A combined experimental and DFT study

    Article • Journal of Catalysis, August 2011, Elsevier

    Dr Michael Badawi

  192. Guaiacol derivatives and inhibiting species adsorption over MoS2 and CoMoS catalysts under HDO conditions: A DFT study

    Article • Catalysis Communications, May 2011, Elsevier

    Dr Michael Badawi

  193. Kinetic study of olefin hydrogenation on hydrotreating catalysts

    Article • Journal of Molecular Catalysis A Chemical, April 2010, Elsevier

    Dr Michael Badawi

  194. DFT study of furan adsorption over stable molybdenum sulfide catalyst under HDO conditions

    Article • Comptes Rendus Chimie, June 2009, Elsevier

    Dr Michael Badawi

  195. Promoting effect of cobalt and nickel on the activity of hydrotreating catalysts in hydrogenation and isomerization of olefins

    Article • Journal of Molecular Catalysis A Chemical, October 2008, Elsevier

    Dr Michael Badawi