College of Liberal Arts and Sciences

Department of Chemistry

Theresa Windus

Computational chemistry; Reaction mechanisms; Dynamics; Massively parallel design and implementation; Distributed computing; Software architectures; Collaboratory problem solving environments.

Home | Research Interests | Selected Publications

Selected Publications

  1. "Effect of the Ar+Ni(s) Potential on the Cross Section for Ar+CH4/Ni{111} Collision-Induced Desoprtion and the Need for a More Accurate CH4/Ni{111} Potential", L. Sun, K.A. Peterson, Y. Alexeev, T.L. Windus, J. Kindt, and W.L. Hase, J. Chem. Phys., 2005, 122, 44704-44710

  2. "Accurate Heats of Formation and Acidities for H3PO4, H2SO4, and H2CO3 from Ab Initio Electronic Structure Calculations", Y. Alexeev, T.L. Windus, C. Zhan, D.A. Dixon, Int. J. Quantum Chem., 2005, 102 (5): 775-784

  3. "Thermodynamic Properties of the C5, C6, and C8 n-Alkanes from Ab Initio Electronic Structure Theory", L. Pollack, T.L. Windus, W.A. de Jong, and D.A. Dixon, J. Phys. Chem. A, 2005, 109 (31): 6934-6938

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

  5. “Complexation of the Anions Carbonate, Nitrate and Acetate with the Uranyl Dication: Density Functional Studies with Relativistic Effective Core Potentials”, W.A. de Jong, E. Aprá, T.L. Windus, J.A. Nichols, R.J. Harrison, K. Gutowski and D.A. Dixon, J. Phys. Chem. A, 2005, 109:11568-11577.

  6. "Ab Initio and Analytic Intermolecular Potentials for Ar-CF4", G. Vayner, Y. Alexeev, J. Wang, T.L. Windus, and W.L. Hase, J. Phys. Chem., 2005, 110:3174-3178.