Theresa Windus

Director at The Molecular Sciences Software Institute


Prof. Theresa Windus oversees the Institute’s interoperability projects, an area in which she has long been a community leader. She has participated in two major interoperability projects within the Department of Energy (the Collaboratory for Multiscale Chemical Sciences 56 and the Common Component Architecture) 57–68 and an NSF-SI2 grant (ACI-1047772) that involved interoperability between several packages. Prof. Windus was the co-director of the Molecular Sciences Computing Facility at PNNL and Technical Group Leader for the multi-disciplinary Visualization and User Services and the Molecular Sciences Software Groups. She has received multiple research and teaching awards, most recently the 2015 Outstanding Research Award at ISU.

Prof. Theresa L. Windus is a Professor of Chemistry at Iowa State University, an Associate with Ames Laboratory and a developer for both NWChem and GAMESS. Theresa develops new methods and algorithms for high performance computational chemistry as well as applying those techniques to both basic and applied research. Her current application interests are rare earth and heavy element chemistry, catalysis, aerosol formation, cellulose degradation, and photochemistry.


  • Director

    Current role

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