SMU Faculty Experts

Elfi Kraka

Professor and Chair, Department of Chemistry

Professor Elfi Kraka's research primarily in computational chemistry, quantum mechanics, and drug discovery. Specific areas of interest include:

  • Computer assisted drug design as an efficient tool to cut down the long time needed for the development of a new drug, computer assisted design of new non-toxic enediyne anti-cancer leads; description of natural endiynes; investigation of artimicin (antimalaria drug), resourcin, dopamine, description of the chemical reactivity of acrylamide in heated food.
  • Development of new quantum chemical methods, in particular, DFT methods for the description of van der Waals complexes; ROSS-DFT for biradicals, self-interaction free DFT methods.
  • Investigation of the mechanism of chemical reactions with the "Unified Reaction Valley Approach (URVA)", analysis of symmetry-allowed and symmetry-forbidden pericyclic reactions, classification of different types of chemical reactions according to their reaction path curvature patterns.
  • Investigation of the structure and stability of van der Waals complexes, analysis of the forces that act between molecules in bulk matter and investigation of van der Waals interactions between a solute and a solvent or between adsorbed molecules on surfaces.
  • Development of new chemical models and refinement of old chemical models in terms of an analysis of the electron density distribution with emphasis on the elucidation of chemical structure and bonding, (e.g. strain, aromaticity, homoaromaticity). Extension of these models to reacting systems.

Elfi Kraka in the News

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