Interest: Applications of computational chemistry especially to structural/conformational analysis of organic molecules and organometallic complexes

Projects: (starting from the most recent):

  • Modeling structure/taste relations in terms of Interaction of sweeteners and water, and their properties as cyclodextrin complexes
  • Modeling Scytonemin, Derivatives and Iron Complexes of Scytonemin
  • Modeling pyrazine and tetrazine complex ions of iron by dft
  • Theoretical investigation of the potential for phosphines to coordinate transition metals
  • Modeling bis-(1-methylimidazol-2-yl) glyoxal, biq and its Rh, Re, and Cu complexes
  • Modeling Gllycoseaminoglycans
  • Modeling Cr-tanning reactions in the presence of sulfate ion
  • Modeling Metal Ions/Ligand Complexation Reactions
  • Parametrization of MM3 for N-nitrosamines
  • Modeling Phenyacetylene Macrocycles /a molecular turnstyle
  • A Theoretical Approach to Flexibility of Oligosaccharides
  • Modeling Thermal Decomposition of Isoxazole
  • A theoretical investigation of solvent effect on the conformational equilibrium of 2-substituted cyclohexanone ketal derivatives
  • Determination of “Sulfoxides” Parameters for MM3
  • Molecular Mechanics Applications