Elfi Kraka


Professor and Chair


Office: 231 Fondren Science
Phone: 214-768-1609
Email: ekraka[@]smu.edu
Professional website: https://sites.smu.edu/dedman/catco/

Educational Background

Dr. Rerum Naturalis, University of Köln, 1984


  • Postdoctoral research, Argonne National Laboratory, 1985-1987
  • Postdoctoral research at the University of Köln, 1984
  • Assistant professor of Theoretical Chemistry, Göteborg University, 1990-1991
  • Associate professor of Theoretical Chemistry, Göteborg University, 1993-1997
  • Professor of Theoretical Chemistry, Göteborg University, 1997-2005
  • Professor, Department of Chemistry, University of the Pacific, 2005-2009
  • Professor, Department of Chemistry, Southern Methodist University, 2009-present

Research Interests

  • High performance computing, method development and application
  • Artificial intelligence
  • Vibrational spectroscopy
  • Catalysis, materials and drug design


Current areas of interest include:

  • Quantum chemical study of the reaction mechanism and reaction dynamics with CATCO’s Unified Reaction Valley Approach (URVA) visualizing all breaking/forming processes via the reaction path curvature; collection of a chemical reaction library (so far ca 750 entries) including homogenous catalytic reactions and enzyme catalysis; new Novo design rules for eco-friendly and energy-conserving catalysts.
  • Decoding chemical information embedded in modern vibrational spectroscopy data with CATCO’s Local Vibrational Mode Theory; quantitative assessment of chemical bonding and weak chemical interactions in molecules and solids.
  • Design of the next generation of molecular mechanics force fields based on local mode information and machine learning, in particular for metal-ligand bonding.
  • Combination of CATCO’s Automated Protein Structure Analysis (APSA) software with deep learning algorithms for the characterization and prediction of protein properties and their interactions with small molecules.
  • Development of an AI supported computer assisted drug design platform – from macro to microscale covering the drug design process from screening libraries of potential candidates to the quantum chemical optimization of most potential candidates.
  • Development of design concepts for recycling of uranium and other radioactive waste, e.g. from fracking processes. This research is strongly based on CATCO’s relativistic 4 component NESC computer programs, which are essential for the accurate description of heavy metals.
  • Simulation of extraterrestrial compounds and their chemical reactions at extreme temperature and pressure including extraplanetary ices.

Selected Publications

  1. Decoding chemical information from vibrational spectroscopy data: Local vibrational mode theory, E. Kraka, W. Zou, and Y. Tao, WIREs: Comput. Mol. Sci., e1480-1-e1480-34 (2020)
  2. Exploring the Mechanism of Catalysis with the Unified Reaction Valley Approach (URVA) - A Review E. Kraka, W. Zou, Y. Tao and M. Freindorf, Catalysts, 10, 691–691–32 (2020)
  3. Metal-Halogen Bonding Seen through the Eyes of Vibrational Spectroscopy, V. P. Oliveira, B. L. Marcial, F. B. C. Machado and E. Kraka, Materials 13, 55-1-55-23 (2020)
  4. Modified Density Functional Dispersion Correction for Inorganic Layered MFX Compounds (M = Ca, Sr, Ba, Pb and X = Cl, Br, I), D. Sethio, J. Martins, L.M. Lawson Daku, H. Hagemann and E. Kraka, J. Phys. Chem. A, 124, 1619-1633 (2020)
  5. Local vibrational force constants - from the assessment of empirical force constants to the description of bonding in large systems, W. Zou, Y. Tao, M. Freindorf, D. Cremer and E. Kraka, Chem. Phys. Lett., 748, 137337 (2020)
  6. Systematic description of molecular deformations with Cremer-Pople puckering and deformation coordinates utilizing analytic derivatives: applied to cycloheptane, cyclooctane, and cyclo[18]carbon, W. Zou, Y. Tao, D. Cremer and E. Kraka , J. Chem. Phys. 152, 154107-1-154107-15 (2020)
  7. Describing Polytopal Rearrangements of Fluxional Molecules with Curvilinear Coordinates Derived from Normal Vibrational Modes - A Conceptual Extension of Cremer-Pople Puckering Coordinates, W. Zou, Y. Tao, D. Cremer and E. Kraka J. Chem. Theory Comput., 16, 3162-3192 (2020)
  8. In Situ Assessment of Intrinsic Strength of X-I…OA Type Halogen Bonds in Molecular Crystals with Periodic Local Vibrational Mode Theory, Y. Tao, Y. Qiu, W. Zou, S. Nanayakkara, S. Yannacone and E. Kraka, Molecules, 25, 1589 (2020)
  9. Quantitative Assessment of Intramolecular Hydrogen Bonds in Neutral Histidine, S. Yannacone, D. Sethio, and E. Kraka, Theor. Chem. Acc., 139, 125-1-125-10 (2020)
  10. Metal-Ring Interactions in Actinide Sandwich Compounds:  A Combined Normalized Elimination of the Small Component and Local Vibrational Mode Study, M. Z. Makoś, W. Zou, M. Freindorf, and E. Kraka Mol. Phys., e1768314 (2020)
  11. A Critical Evaluation of Vibrational Stark Effect (VSE) Probes with the Local Vibrational Mode Theory, N. Verma, Y. Tao, W. Zou, Xia Chen, Xin Chen, M. Freindorf, and E. Kraka, Sensors, 20, 2358-1-2358-24 (2020)
  12. Critical assessment of the FeC and CO bond strength in carboxymyoglobin - A QM/MM Local Vibrational Mode Study, M. Freindorf and E. Kraka, J. Mol. Model., 26, 281-1-281-15 (2020)
  13. Modeling Hydrogen release from water with Borane and Alane catalysts: A Unified Reaction Valley Approach. S. Nanayakkara, M. Freindorf, Y. Tao, E. Kraka, J. Phys. Chem. A, 124, 8978-8993 (2020)
  14. Equilibrium Geometries, Adiabatic Excitation Energies and Intrinsic C=C/C-H Bond Strengths of Ethylene in Lowest Singlet Excited States Described by TDDFT. Y. Tao, L. Zhang, W. Zou, W.; E. Kraka, E. Symmetry 12, 1545–1–1545–13 (2020)
  15. Characterizing the Metal Ligand Bond Strength via Vibrational Spectroscopy: The Metal Ligand Electronic Parameter (MLEP), E. Kraka and M. Freindorf, In Topics in Organometallic Chemistry - New Directions in the Modeling of Organometallic Reactions, A. Lledos and G. Ujaque, Eds.: Springer, New York, 1-43 (2020); DOI: doi.org/10.1007/3418_2020_48.

Professional Service

  • Member of the scientific board of the World Association of Theoretical and Computational Chemist (WATOC)
  • Editorial board member of Journal of Computational Chemistry, International Journal of Quantum Chemistry, Molecular Physics, International Journal of Molecular Sciences
  • Referee for ca 15 international journals
  • Referee for the National Science Foundation, NSF; the National Science Foundations of Sweden, Norway, Germany, China, Chile and Brazil