Welcome to the Windus Group home page!!

We have received funding from the Exascale Computing Project to work on the NWChem and GAMESS projects. We are excited to have these projects up and running!

Theresa is also part of the leadership for the Molecular Science Software Institute. We are currently looking for software scientists. Please go to the website to learn more. Also, check out this nice article on the Launch at the Spring 2017 ACS meeting.

We are located in 121-125 Spedding Hall in Ames Laboratory at Iowa State University.

Front row: (left to right) Marilu Dick-Perez, Ellie Fought, Jiyoung Lee
Back row: (left to right) Jeff Boschen, Jeff Gustafson, Theresa Windus, Will Everett
Missing: Adam Abbott, Nuwan De Silva, Kenna Rauchenecker, Luke Roskop

Research interests

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.