Dr. Theresa L. Windus

Ames Laboratory Associate and Professor, Iowa State University
125 Spedding Hall
The Ames Laboratory
Ames, IA 50011-3020
1605 Gilman Hall
Iowa State University
Ames, IA 50011
Phone 515-294-6134
Email theresa@fi.ameslab.gov

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 recent research into one of the steps in the molecular scale cell signaling process involved the use of molecular dynamics, quantum mechanics, and combined quantum and molecular theories on high performance computers to determine the preferred mechanisms for this reaction. Her work aims 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), nucleation and growth of aerosol clusters, molecular scale investigations of cell signaling processes and the development of algorithms that run on thousands to ten thousands of processors.

        Project Affiliations:
        Chemical Physics

(Chronologically most recent on top)Education


  • Ph.D., Physical Chemistry, Iowa State University, 1993
  • B.A., Chemistry, Mathematics, and Computer Science, Minot State, 1988

(Chronologically most recent on top)Professional Appointments


  • Professor, Department of Chemistry, Iowa State University, 2006 - present
  • Associate, Ames Laboratory, 2006 - present
  • Technical group lead, Visualization and User Services Group, Pacific Northwest National Laboratory, 2004-2006
  • Technical group lead, Molecular Sciences Software Group, Pacific Northwest National Laboratory, 2002 - 2006
  • Chief Scientist, Pacific Northwest National Laboratory, 1999 - 2006
  • Staff Scientist and Scientific Consultant, Pacific Northwest National Laboratory, 1998-1999
  • Director of Computational Chemistry/Training at Ohio Supercomputer Center, 1996-1998
  • Postdoctoral Fellow, Northwestern University, 1994 - 1996

(Chronologically most recent on top)Publications with the Ames Laboratory

Boschen J S; Theis D; Ruedenberg K; Windus T L . 2013. Accurate ab initio potential energy curves and spectroscopic properties of the four lowest singlet states of C-2. Theoretical Chemistry Accounts. 133:1425. abstract
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Markutsya S; Devarajan A; Baluyut J Y; Windus T L; Gordon M S; Lamm M H . 2013. Evaluation of coarse-grained mapping schemes for polysaccharide chains in cellulose. Journal of Chemical Physics. 138:214108. abstract
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Manna K; Everett W C; Schoendorff G; Ellern A; Windus T L; Sadow A D . 2013. Highly Enantioselective Zirconium-Catalyzed Cyclization of Aminoalkenes. Journal of the American Chemical Society. 135:7235-7250. abstract
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Yan K; Schoendorff G; Upton B M; Ellern A; Windus T L; Sadow A D . 2013. Intermolecular beta-Hydrogen Abstraction in Ytterbium, Calcium, and Potassium Tris(dimethylsilyl)methyl Compounds. Organometallics. 32:1300-1316. abstract
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Gaenko A; Windus T L; Sosonkina M; Gordon M S . 2013. Design and Implementation of Scientific Software Components to Enable Multiscale Modeling: The Effective Fragment Potential (QM/EFP) Method. Journal of Chemical Theory and Computation. 9:222-231. abstract
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Brorsen K R; Minezawa N; Xu F; Windus T L; Gordon M S . 2012. Fragment Molecular Orbital Molecular Dynamics with the Fully Analytic Energy Gradient. Journal of Chemical Theory and Computation. 8:5008-5012. abstract
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Rios D; Schoendorff G; Van Stipdonk M J; Gordon M S; Windus T L; Gibson J K; de Jong W A . 2012. Roles of Acetone and Diacetone Alcohol in Coordination and Dissociation Reactions of Uranyl Complexes. Inorganic Chemistry. 51:12768-12775. abstract
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Markutsya S; Kholod Y A; Devarajan A; Windus T L; Gordon M S; Lamm M H . 2012. A coarse-grained model for beta-D-glucose based on force matching. Theoretical Chemistry Accounts. 131:1162. abstract
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Fletcher G D; Fedorov D G; Pruitt S R; Windus T L; Gordon M S . 2012. Large-Scale MP2 Calculations on the Blue Gene Architecture Using the Fragment Molecular Orbital Method. Journal of Chemical Theory and Computation. 8:75-79. abstract
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Devarajan A; Windus T L; Gordon M S . 2011. Implementation of Dynamical Nucleation Theory Effective Fragment Potentials Method for Modeling Aerosol Chemistry. Journal of Physical Chemistry A. 115:13987-13996. abstract
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