November 2010

Computational chemists apply chemistry, mathematics, and computing to interesting chemical problems. Using efficient computer codes and fast, powerful machines, computational chemists can generate the properties of molecules and simulate experimental results. Highlights of the work of three computational chemists using MSI---Professors and MSI Fellows Chris Cramer, Jiali Gao, and Don Truhlar---appear in MSI's Annual Research Highlights 2010. The figure is an illustration detail from the Cramer group's research description. Because of the complexity of the problems, supercomputers are important to this branch of chemistry. Professor Cramer recently told us that the new Itasca system has increased his group's productivity several-fold.