Theresa Windus

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


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Selected Publications

  1. "Direct Dynamics Simulations using Hessian-Based Predictor-Corrector Integration Algorithms", U. Lourderaj, K. Song, T.L. Windus, Y. Zhuang, and W.L. Hase, J. Chem. Phys., 2007, 126, 044105
  2. "A Parallel Distributed Data CPHF algorithm for Analytic Hessians", Y. Alexeev, M.W. Schmidt, T.L. Windus, and M.S. Gordon, J. Comp. Chem., 2007, 28, 1685-1694
  3. "Basis Set Exchange: A Community Database for Computational Sciences", K. Schuchardt, B. Didier, T. Elsethagen, L. Sun, V. Gurumoorthi, J. Chase, J. Li, and T.L. Windus, J. Chem. Inf. And Mod., 2007, 47, 1045-1052
  4. "Direct Dynamics Trajectory Study of Fâ^' + CH3OOH Reactive Collisions. An Important Non-IRC Reaction Path", J.G. LÏOEpez, G. Vayner, U. Lourderaj, S.V. Addepalli, S. Kato, W.A. deJong, T.L. Windus, and W.L. Hase, J. Am. Chem. Soc., 2007, 129, 9976 -9985
  5. "Tackling Component Interoperability in Quantum Chemistry Software", F. Peng, M.S. Wu, M. Sosonkina, T.L. Windus, J. Bentz, M.S. Gordon, J. Kenny, C.L. Janssen, Proc. of HPC-GECO/CompFrame 2007, 2007, 101-110
  6. "Components for Integral Evaluation in Quantum Chemistry", J.P. Kenny, C.L. Janssen, E.F. Valeev, and T.L. Windus, J. Comp. Chem., 2008, 29, 562-577
  7. "High performance computations using dynamical nucleation theory", T.L. Windus, S.M. Kathmann, L.D. Crosby, J. Phys.: Conf. Ser., 2008, 125, 012017
  8. "A Component Approach to Collaborative Scientific Software Development: Tools and Techniques Utilized by the Quantum Chemistry Science Application Partnership" J.P. Kenny, C.L. Janssen, M.S. Gordon, M. Sosonkina, and T.L. Windus, Scientific Programming, 2008, 16, 287.
  9. "Constructing a performance database for large-scale quantum chemistry packages", M.S. Wu, H. Mori, J. Bentz, T.L. Windus, H. Netzloff, M. Sosonkina, M.S. Gordon, Proceedings of High Performance Computing and Simulation Symposium, 2008, Ottawa, Canada, 393-400.
  10. "A Temperature Scaling Method for Markov Chains", L.D. Crosby, T.L. Windus, J. Phys. Chem. A, 2009, 113, 607-616.
  11. "Implementation of Dynamical Nucleation Theory with Quantum Potentials", L.D. Crosby, S.M. Kathmann, T.L. Windus, J. Comp. Chem., 2009, 30, 743-749.
  12. "Nanoscale computations with NWChem", T.L. Windus, E.J. Bylaska, J. Andzelm, N. Govind, J. Comp.and Theor. Nano., 2009, 6, 1297-1304. Invited
  13. "Density Functional Studies on the Complexation and Spectroscopy of Uranyl Ligated with Acetonitrile and Acetone Derivatives", G. Schoendorff, T.L. Windus, and W.A. de Jong, J. Phys. Chem. A, 2009, 113, 12525-12531.
  14. "O(3P) + C2H4 Potential Energy Surface: Study at the Multireference Level", A.C. West, J.S. Kretchmer, B. Sellner, K. Park, W.L. Hase, H. Lischka, and T.L. Windus, J. Phys. Chem. A, 2009, 113, 12663-12674. Invited.
  15. "Photodynamics simulations of thymine: relaxation into the first excited singlet state", J.J. Szymczak, M. Barbatti, J. Soo Hoo, J. Adkins, T.L. Windus, D. Nachtigallova, and H. Lischka, J. Phys. Chem. A, 2009, 113, 12686-12693. Invited.
  16. "Adaptive Application Composition in Quantum Chemistry", L. Li, J.P. Kenny, M-S. Wu, K. Huck, A. Gaenko, M.S. Gordon, C.L. Janssen, L. Curfman McInnes, H.M. Netzloff, B. Norris, and T.L. Windus, Quality of Software Architectures (QoSA '09) Int. Conf. E. Stroudsburg University, PA, USA, June 22-26, (2009)
    http://www.mcs.anl.gov/uploads/cels/papers/P1575.pdf
  17. "Non-ancillary achiral tris(oxazolinyl)borate scorpionates Supporting Iridium(I) Complexes", A.V. Pawlikowski, T. Gray, G. Schoendorff, B. Baird, A. Ellern, T. L. Windus, and A.D. Sadow, Inorg. Chim. Acta, 2009, 362, 4517-4525.
  18. "Development of High Performance Scientific Components for Interoperability of Computing Packages", T.P. Gulabani, M. Sosonkina, M.S. Gordon, C.L. Janssen, J.P. Kenny, H. Netzloff, T.L. Windus, Proceedings of the 2009 Spring Simulation Multiconference (San Diego, California, March 22 - 27, 2009). Society for Computer Simulation International, San Diego, CA, 1-6.
  19. "Uncontracted Two-Electron Repulsion Integral Implementation on Multicores and GPUs using the Rys Quadrature Method", A. Asadchev, V. Allada, J. Felder, B. Bode, M.S. Gordon, and T.L. Windus, J. Chem. Theory Comput., 2010, 6, 696-704.
  20. "Computational Studies on the Competition Between Nitrile and Water Ligands in Uranyl Complexes", G. Schoendorff, W.A. Wibe, M.S. Gordon, T.L. Windus, J. Chem. Phys. A 2010, 114, 8902-8912.
  21. "Implementation of Dynamical Nucleation Theory Effective Fragment Potentials (DNTEFP) method for modeling aerosol chemistry", A. Devarajan, T.L. Windus, and M.S. Gordon, J. Phys. Chem. A, 2011, 115, 13987-13996.
  22. "Large-scale MP2 Calculations on the Blue Gene Architecture using the Fragment Molecular Orbital method", G.D. Fletcher, D.G. Fedorov, S.R. Pruitt, T.L. Windus, and M.S. Gordon, J. Chem. Theo.Comp., 2012, 8, 75-79.
  23. "O + C2H4 Potential Energy Surface: Excited States and Biradicals at the Multireference Level, A.C. West, J.D. Lynch, B. Sellner, H. Lischka, W.L. Hase, and T.L. Windus, Theor. Chem. Acc., 2012, 131, 1123-1131.
  24. A coarse-grained model for ²-D-glucose based on force matching, S. Markutsya, Y. Kholod, A. Devarajan, T.L. Windus, M.S. Gordon, and M.H. Lamm, Theor. Chem. Acc., 2012, 131, 1162-1166.
  25. "Can ORMAS be used for nonadiabatic coupling calculations? SiCH4 and Butadiene Contours.", A.C. West and T.L. Windus, Theor. Chem. Acc., 2012, 131, 1251.
  26. "O + C2H4 Potential Energy Surface: Lowest-lying Singlet at the Multireference Level", A.C. West, J.D. Lynch, B. Sellner, H. Lischka, W.L. Hase, and T.L. Windus, Theor. Chem. Acc., 2012, 131, 1279. DOI: 10.1007/s00214-012-1279-7
  27. "Load Balancing of Dynamical Nucleation Theory Monte Carlo Simulations through Resource Sharing Barriers", H. Arafat, J. Dinan, S. Krishnamoorthy, T.L. Windus, and P. Sadayappan, Proc. 26th Intl. Parallel and Distributed Processing Symp. (IPDPS). Shanghai, China. May 2012.
  28. "Direct Dynamics Simulation of Dioxetane Formation and Decomposition via the Singlet O-O-CH2-CH2