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Elfi Kraka is the Dedman Family Distinguished Professor and chair in the Department of Chemistry and the head of the Computational and Theoretical Chemistry Group () at SMU. The mission of  is to develop modern quantum chemical tools and to apply those tools to shorten and facilitate chemical discovery processes, avoid costly and/or dangerous experiments, and obtain information not amenable to experiment; to develop design concepts for new materials and their chemical reactions; and to train the next generation computational chemistry workforce with SMU’s unique Ph.D. program in theoretical and computational chemistry. Both CATCO’s research and education are strongly connected to SMU’s Center for Scientific Computing. 

Her current research interests 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 including homogenous catalytic reactions and enzyme catalysis; new Novo design rules for eco-friendly and energy-conserving catalysts. She is also interested in the 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.