- Theoretical Chemistry
An important approach used to describe the properties and behavior of bulk materials is computational statistical mechanics. These computational methods can provide both a practical approach to investigate complex systems and a fundamental understanding of the thermodynamic properties of condensed matter. Foremost among the computational approaches have been molecular dynamics and Monte Carlo techniques.
Our research has included both the development of new Monte Carlo methods for computational statistical mechanics and applications of those methods to systems of current chemical interest. Among the methodological developments are approaches for simulating the properties of systems with rugged energy landscapes and enhanced path integral methods for quantum simulations. Systems under continuing study are clathrate materials important for hydrogen storage and molecular clusters having interesting phase change properties.