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CHBE 565 Seminar, Prof. John Keith, University of Pittsburgh, "In Silico Searches for (In)efficient Electrocatalysts through Chemical and Material Compound Space"

Event Type
Lecture
Sponsor
Chemical and Biomolecular Engineering and International Paper Co.
Location
116 Roger Adams Laboratory
Date
Jan 18, 2018   2:00 pm  
E-Mail
cbowser@illinois.edu
Views
41
Originating Calendar
Chemical & Biomolecular Engineering Seminars and Events

This talk will provide an overview of our group’s work using computational chemistry modeling to elucidate atomic scale reaction mechanisms of catalytic reactions. I will introduce our toolkit of methods for studying (electro)chemical reactions in solvating environments and computationally modeling nanostructures. I will then present how these methods can be used for predictive insights into chemical and material design. The talk will then highlight our progress in modeling 1) the complex Morita-Baylis-Hillman reaction, 2) amorphous TiO2 materials as anticorrosion coatings, 3) biomimetic CO2 reduction mechanisms.

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