What we do: Our group studies how to determine the stability and structure of complex, multimolecular systems using computer simulation. The stability of a system depends on the number of configurations and their respective energies. While energy can be calculated directly from a computer simulation, up until now there is still no general method to count the number of configurations, or in other words, the system's entropy. This deficiency greatly restricts our ability to predict and understand stability.
Seeking a general theory to calculate this fundamental quantity, the entropy, from computer simulation is the main goal we pursue. This search has already led to significant new knowledge of liquids, solutions and complexes, especially for aqueous systems. A general theory will vastly improve the predictive power and capability of computer simulation, enabling significant new discoveries and applications across a wide range of systems in chemistry, materials, biology, and environmental sciences.