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

Schoendorff G; de Jong W A; Van Stipdonk M J; Gibson J K; Rios D; Gordon M S; Windus T L . 2011. On the Formation of "Hypercoordinated" Uranyl Complexes. Inorganic Chemistry. 50:8490-8493. abstract
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Schoendorff G; de Jong W A; Gordon M S; Windus T L . 2010. Gas Phase Computational Studies on the Competition between Nitrite and Water Ligands in Uranyl Complexes. Journal of Physical Chemistry A. 114:8902-8912. abstract
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Asadchev A; Allada V; Felder J; Bode B M; Gordon M S; Windus T L . 2010. Uncontracted Rys Quadrature Implementation of up to G Functions on Graphical Processing Units. Journal of Chemical Theory and Computation. 6:696-704. abstract
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Schoendorff G; Windus T L; de Jong W A . 2009. Density Functional Studies on the Complexation and Spectroscopy of Uranyl Ligated with Acetonitrile and Acetone Derivatives. Journal of Physical Chemistry A. 113:12525-12531. abstract
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Pawlikowski A V; Gray T S; Schoendorff G; Baird B; Ellern A; Windus T L; Sadow A D . 2009. Structure, bonding, and ligand-based reactions of zwitterionic boratoiridium(I) complexes with oxazolinyl scorpionate ligands. Inorganica Chimica Acta. 362:4517-4525. abstract
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Crosby L D; Kathmann S M; Windus T L . 2009. Implementation of Dynamical Nucleation Theory with Quantum Potentials. Journal of Computational Chemistry. 30:743-749. abstract
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Crosby L D; Windus T L . 2009. Temperature Scaling Method for Markov Chains. Journal of Physical Chemistry A. 113:607-616. abstract
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Kenny J P; Janssen C L; Gordon M S; Sosonkina M; Windus T L . 2008. A component approach to collaborative scientific software development: Tools and techniques utilized by the Quantum Chemistry Science Application Partnership. Scientific Programming. 16:287-296. abstract
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