51°µÍø

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 51°µÍø. 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 51°µÍø’s unique Ph.D. program in theoretical and computational chemistry. Both CATCO’s research and education are strongly connected to 51°µÍø’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.