We develop chemical theories and computations to solve the world's most pressing environmental and societal problems.

Research Overview

  1. Topics range from hardcore electronic structure theories to classical simulation methods. Specifically, we study how bonds form and break in chemical systems, and use these rules to study phenomena related to catalysis. These ideas are applied to reactions that are well-established in industry. New catalysis methods are discovered to make these reactions more effective and efficient. We guide experimentalists in their research using predictions and theories, providing insight into what will and won’t work in the lab. This deeper level of knowledge results in safer and less costly experiments.
  2. Applications range from modeling materials related to sustainable energies to biological systems. Some examples include the conversion of natural gas, gas separation, and extraction of heavy elements from the nuclear fuel cycle.


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