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.
