Theoretical chemistry at Harvard covers a broad range of topics from electronic structure theory to protein folding, and brings chemical principles to bear on disciplines not traditionally associated with chemistry-- such as evolution and quantum information. There are three research groups dedicated primarily to development of new theory and to simulations: 

  1. The Shakhnovich group works on models of evolution that use statistical mechanics and chemical kinetics of cells to learn about population level dynamics of evolution.
  2. Alan Aspuru-Guzik's group focuses on connections between quantum information and chemistry and has launched the Clean Energy Project, which uses distributed computing to screen molecules for potential use in photovoltaic devices.
  3. The Heller group focuses on few body quantum mechanics, scattering theory, and quantum chaos. Their work has allowed a range of quantum problems to be understood in terms of classical mechanics, helping to bring physical insight into quantum phenomena.