Aspuru-Guzik Research Group

We are a theoretical physical chemistry group in the Department of Chemistry and Chemical Biology at Harvard University.

Our research focuses on:

  • The connections between quantum computation, quantum information, and chemistry
  • Theoretical studies of energy and charge transfer in photosynthetic complexes and renewable energy materials
  • Methods development for electronic structure theory: first-principles methods, density functional theory, and quantum Monte Carlo
  • Development of the Clean Energy Project, the world’s largest distributed computing project for calculating the properties of candidate molecules for organic solar cells