Using computational chemistry to predict polymers with high activities 

The Project: We design and synthesize polymeric electrocatalysts based on earth-abundant elements for chemical and energy conversion technologies. To identify polymers with appropriate properties for electron transfer reactions, we use computational chemistry to predict the chemical structure of the polymer to enable high efficiencies for electron transfer reactions. In your master’s project, you will use density functional theory (DFT) to predict the properties of the redox-active polymer. You will work closely with synthetic chemists and provide valuable insights into selecting polymer structures that are predicted to form efficient electrocatalysts.