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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.  

What you will learn from us:

  • Setting up calculations for small molecules and polymers

  • Analyzing the data from DFT calculations

  • Comparing the calculated properties to polymers synthesized in the lab

After the completion of your master's thesis project, you will have the skill set to predict the physical properties of organic molecules. 

Skills to bring:

  • Being a team player

  • Open for learning

  • Training your colleagues

  • Supporting others

This is a computational project - most of the time will be spent working in front of a computer. You will have frequent meetings with the synthetic group to discuss the results

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