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:
- 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.
- 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.
- 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.