CHEMICAL AND BIOLOGICAL SCIENCES

Theresa Windus Associate, Ames Laboratory and Professor of Chemistry, Iowa State University 124 Spedding Hall Ames Laboratory Iowa State University Ames, IA 50011 Phone 515-294-6134 FAX 515-294-0105 theresa@si.fi.ameslab.gov

PERSONAL HISTORY

• 1988, B.A., Chemistry, Computer Science, Mathematics, Minot State University
• 1993, Ph.D., Physical Chemistry, Iowa State University
• 1994-96, Postdoctoral Fellow, Northwestern University
• 1996-98, Director of Computational Chemistry/Training, Ohio Supercomputer Center
• 1998-99, Staff Scientist, Pacific Northwest National Laboratory (PNNL)
• 1999-2006, Chief Scientist, PNNL
• 2002-06, Technical Group Leader, PNNL
• 2006-present, Professor, Iowa State University and Associate, Ames Laboratory

RESEARCH INTERESTS

Development of new methods and algorithms for high performance computational chemistry as well as applying those techniques to both basic and applied research.  Understanding reaction mechanisms and dynamics for complex systems such as those of nucleation and growth of clusters, heavy element systems (actinides), molecular scale investigations of cell signaling processes.  Development of algorithms that combine quantum mechanics and dynamics to run on thousands to ten thousands of processors.  Computational science methods to enable integration of multiple software components. Continuing development in computational chemistry codes NWChem and GAMESS.

RECENT PUBLICATIONS

T.L. Windus, E.J. Bylaska, M. Dupuis, S. Hirata, L. Pollack, D.M. Smith, T.P. Straatsma, E. Apra, “NWChem: New functionality”, Computational Science – ICCS 2003, Pt. IV, Proceedings, Lecture Notes in Computer Science, 2660, 168-177 (2003).

K. Kowalski, S. Hirata, M. Wloch, P. Piecuch, and T.L. Windus, “Active-space coupled-cluster study of electronic states of Be₃ using computer generated programs”, J. Chem. Phys., 123, 074319 (2005).

G. Vayner, Y. Alexeev, J. Wang, T.L. Windus, and W.L. Hase, “Ab Initio and Analytic Intermolecular Potentials for Ar-CF₄, J. Phys. Chem. A, 110, 3174-3178 (2006).

P. Piecuch, S. Hirata, K. Kowalski, P.-D. Fan, and T.L. Windus, “Automated Derivation and Parallel Computer Implementation of Renormalized and Active-Space Coupled-Cluster Methods”, Int. J. Quantum Chem., 106, 79-97 (2006).