Elfi Kraka




Office Location

231 Fondren Science






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:

  • 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, with an emphasis on covalent binders.
  • 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.
  • 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 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; including the 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.

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-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)
  4. 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)
  5. Vibrational Analysis of Benziodoxoles and Benziodazolotetrazoles, S. Yannacone, K. D. Sayala, M. Freindorf, N. V. Tsarevsky, and E. Kraka Physchem, 1, 45-68 (2021)
  6. Generative adversarial networks for transition state geometry prediction, M. Z. Makós, N. Verma, Eric C. Larsson, M. Freindorf, and E. Kraka, J. Chem. Phys., 155, 024116-1--024116-11 (2021)
  7. On the formation of CN bonds in Titan's atmosphere - a unified reaction valley approach study, M. Freindorf, N. Beiranvand, A. A. A. Delgado, Y. Tao, and E. Kraka, J. Mol. Model., 27, 320-1-320-20 (2021)
  8. Capturing Individual Hydrogen Bond Strengths in Ices via Periodic Local Vibrational Mode Theory: Beyond the Lattice Energy Picture, S. Nanayakkara, Y. Tao, and E. Kraka, J. Chem. Theory Comput. 18, 562-579 (2022)
  9. Bonding in Nitrile Photo-dissociating Ruthenium Drug Candidates - A Local Vibrational Mode Study, M. McCutcheon, M. Freindorf, and E. Kraka, J. Chem. Phys., 157, 014301-1--014301-15 (2022)
  10. Uranium: The Nuclear Fuel Cycle and Beyond, B. M. T. Costa Peluzo, and E. Kraka, Int. J. Mol. Sci., 23, 4655-1-4655-19 (2022)
  11. Theoretical insights into the linear relationship between pKa values and vibrational frequencies, M. Quintano and E. Kraka, Chem. Phys. Lett, 803, 139746-1-139746-7 (2022)
  12. Feature Article: The Local Vibrational Mode Theory and Its Place in the Vibrational Spectroscopy Arena, E. Kraka, M. Quintano, H. W. La Force J. J. Antonio and M. Freindorf, J. Phys. Chem. A, 126, 8781−8798 (2022)
  13. Papaya Leaf Extracts as Potential Dengue Treatment: An In-Silico Study, A. Madushanka, N. Verma, M. Freindorf and E.Kraka, Int. J. Mol. Sci. 23, 12310-1-12310-25 (2022)
  14. Automatic Generation of Local Vibrational Mode Parameters: From Small to Large Molecules and QM/MM Systems, R. T. Moura Jr., M. Quintano, J.J. Antonio and E. Kraka, J. Phys. Chem. A, 126, 9313-9331 (2022)
  15. Chemical Bonding in Homogenous Catalysis - Seen Through the Eyes of Vibrational Spectroscopy, E. Kraka and M. Freindorf, In Comprehensive Computational Chemistry, (ELS, MRW-CMPC@elsevier.com), Elsevier, p1-27, (2022)

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


elfi kraka