Modern theoretical and computational chemical science is a confluence of mathematics, physics, computer science, chemistry and sometimes biology. It is at the interface between these disciplines where many of the most exciting new developments in the field are being made. The scientific questions being asked demand much more from the theories, the computational algorithms and the scientist's chemical intuition than in previous years. Much of Dr. Windus' work in the field has concentrated on exploring reactions, theories, and methodologies that are complex in nature and require multiple approaches and large amounts of computer resources to solve. For example, her work on aerosol nucleation involves the use of statistical mechanics, quantum mechanics, and combined quantum and molecular theories on high performance computers to determine the preferred evaporation rates for small molecular clusters.
Her work at Iowa State focuses on building a research program to develop new methods and algorithms for high performance computational chemistry as well as applying those techniques to both basic and applied research. In particular, she researchs reactions of heavy element systems (actinides and lanthanides), catalytic reaction mechanisms, combustion reactions, non-adiabatic reactions, nucleation and growth of aerosol clusters, and the development of algorithms that run on thousands to ten thousands of processors.