XVIth International Workshop on
Quantum Systems in
Chemistry and Physics
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Oral presentations only. Posters only. Show all.

Catalyst Design: What Can We Learn from Enzymes and Biological Modeling?
Thomas R. Cundari and Mary E. Anderson
Department of Chemistry, CASCaM, University of North Texas, Denton, TX 76203, United States.

Department of Chemistry and Physics, Texas Woman’s University, Denton, TX 76204, United States.
Tremendous advances in computational studies of transition metal catalysis have been made in the past decade. In essence, computational inorganic and organometallic chemistry have transformed from a "reactive" to "proactive" endeavor. However, a considerable amount of research effort continues to focus on the refinement of existing catalysts. Much remains to be done to truly develop catalyst design strategies, especially for catalysis for which there is currently no good solution, e.g., methane partial oxidation or carbon dioxide reduction. This presentation will focus on our group's current research in catalysis. Additionally, attention is given to the modeling of Nature's ultimate catalysts - enzymes - in particular, what lessons may be learned and applied to the design of organometallic and inorganic catalysts.


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