Theoretical and computational methods are vital counterparts to experiment in modern chemistry. The advent of fast computers and experimentally accurate computational programs allows prediction of
properties to a degree that allows great improvement over brute force 'hit-or-miss' work. In addition, theory and computation allow chemists to probe areas of molecular, biological, and materials science that cannot directly be measured at present, but where useful models are needed. Members of our department are important contributors to a strong group of faculty in Astronomy, Chemical Engineering, Chemistry, Computer Science, Physics, and Polymer Science & Engineering, who probe problems of chemical and biochemical interest by computation or theory. The computational and theoretical work of our faculty is well-known national and internationally, as evidenced by a number of high-profile books and reviews.

In addition to the development of completely new methodologies, computational chemists in our department focus on using computational modeling for prediction and understanding of applied chemistry. This is greatly assisted by both international and national collaborations of our faculty with scientists in other institutions and groups, such as the informal Connecticut Valley Quantum Theory Group that meets at various sites during the year to consider topics in quantum chemistry, and which includes participation from members of Gaussian Inc., makers of the well-known computational chemistry software package.

The Theory Center, along with the Roberta O. Day and John L. Ragle Chemistry Resource Center and the CBI Reading Room, provides facilities for computational chemistry in the department to complement facilities found in individual research groups. In addition, a 64-node (dual processor) Beowulf cluster administered through the Astronomy Department provides fast computation cycles for intensive problems.

For participating faculty see Research Matrix.