All Stories

  1. 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

  2. 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

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

    Article • Minerals Engineering, November 2019, Elsevier

    Dr Michael Badawi

  4. 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

  5. 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

  6. 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

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

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

    Dr Michael Badawi

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

    Article • Progress in Organic Coatings, October 2019, Elsevier

    Dr Michael Badawi

  9. 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

  10. 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

  11. 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

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

    Article • Computational Materials Science, August 2019, Elsevier

    Dr Michael Badawi

  13. 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

  14. 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

  15. 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

  16. Computational insights into the structure of barium titanosilicate glasses

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

    Dr Michael Badawi

  17. 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

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

    Article • Nanomaterials, May 2019, MDPI AG

    Dr Michael Badawi

  19. 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

  20. 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

  21. 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

  22. Ionization and fragmentation of uracil upon microhydration

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

    Dr Michael Badawi

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

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

    Dr Michael Badawi

  24. 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

  25. 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

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

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

    Dr Michael Badawi

  27. 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

  28. 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

  29. 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

  30. 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

  31. 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

  32. 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

  33. 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

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

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

    Dr Michael Badawi

  35. 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

  36. 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

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

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

    Dr Michael Badawi

  38. 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

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

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

    Dr Michael Badawi

  40. 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

  41. 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

  42. 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

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

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

    Dr Michael Badawi

  44. 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

  45. 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

  46. 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

  47. 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

  48. 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

  49. 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

  50. 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

  51. 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

  52. 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

  53. 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

  54. Kinetic study of olefin hydrogenation on hydrotreating catalysts

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

    Dr Michael Badawi

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

    Article • Comptes Rendus Chimie, June 2009, Elsevier

    Dr Michael Badawi

  56. 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