Elfi Kraka, Department Chair, Professor
  • Elfi Kraka
  • Department of Chemistry
  • Southern Methodist University
  • Dallas, Texas 75275, USA
  • Email: ekraka [at] smu.edu
Personal Data
Born:Köln, Germany
Citizenship:German
Marital Status:Married, Three children
Professional Preparation
Argonne National LaboratoryTheoretical ChemistryPost-doc1985-1987
University of Köln, GermanyTheoretical ChemistryDr. rer. nat summa cum laude1982-1984
University of Köln, GermanyChemistryDiplom Chemiker1976-1981

Appointments

1990 Assistant Professor of Theoretical Chemistry, Göteborg University, Sweden; 1993 Associate Professor of Theoretical Chemistry, Göteborg University, Sweden; 1997-2005 Full Professor Theoretical Chemistry, Göteborg University, Sweden; Administrative Chair of Theoretical Chemistry; 2005-2009 Professor of Chemistry at the University of the Pacific, Stockton, CA; Chair of the Department of Chemistry; 2009-present Professor of Chemistry at SMU; Chair of the Department of Chemistry.

Research Interests
1.Development of the "Unified Reaction Valley Approach (URVA)" for mechanistic studies; analysis of symmetry-allowed and symmetry-forbidden pericyclic reactions; classification of different types of chemical reactions according to their reaction path curvature patterns; development of a reaction path following algorithm in the case of barrier less reactions: investigation of catalytic reactions.
2.Computer assisted drug design as an efficient tool to reduce the development time for new drugs: computer assisted design of new non-toxic enediyne anti-cancer leads; description of natural endiynes; investigation of artimicin (antimalaria drug), resourcin, dopamin, etc.; description of the chemical reactivity of acrylamide in heated food.
3.Study of chemical bonding using the virial analysis of the electron density distribution, NMR spin-spin coupling constants and vibrational force constants; using adiabatic internal vibrational modes for determining the strength of a bond.
4.Investigation of structure and stability of van der Waals complexes; analysis of the forces that act between molecules in bulk matter; investigation of van der Waals interactions between a solute and a solvent or between adsorbed molecules on surfaces.
5.Development of new quantum chemical methods: DFT methods for the description of van der Waals complexes; ROSS-DFT for biradicals, self-interaction error free DFT methods.
Degrees
 Doktor rerum naturalis (University of Köln, 1984-02-04)
 Docentship in Theoretical Chemistry (Göteborg University, 1990-05-30)
 Professor of Theoretical Chemistry (Göteborg University, 1997-07-01)
Languages
 German
 English
 Swedish
 French

Publications and Refereeing Work


More than 130 peer refereed papers.

Ca. 50 invited lectures at international meetings.

Refereeing work for about 10 international journals, for the national Science Foundations of Sweden and Germany, member of the editorial board of the Journal of Computational Chemistry, editorial board of the International Journal of Quantum Chemistry, and member of the scientific board of the World Association of Theoretical and Computational Chemists (WATOC).

Administration: Member of the Chemistry board of directors, member of the board of directors of the National Supercomputer Center in Linköping (Sweden), member of the board of directors of National Graduate School in Scientific Computing, member of the Chemistry employment board, administrative director of Theoretical Chemistry, chair of the Department of Chemistry.