AFOSR Publications

  1. 1. "Statistical Anharmonic Unimolecular Rate Constants for the Dissociation of Fluxional Molecules: Application to Aluminum Clusters." Journal of Chemical Physics 105, 7432-7447 (1996)
    G. H. Peslherbe and W. L. Hase
  2. 2. "Temperature Dependence of the Rate Constants and Branching Ratios for the Reactions of Cl-(D2O)1-3 with CH3Br and Thermal Dissociation Rates for Cl-(CH3Br)." Journal of the American Chemical Society 119, 577-584 (1997)
    J. V. Seeley, R. A. Morris, A. A. Viggiano, H. Wang and W. L. Hase
  3. 3. "Role of Surface Intramolecular Dynamics in the Efficiency of Energy Transfer in Ne Atom Collisions with a n-Hexylthiolate Self-Assembled Monolayer." Journal of Physical Chemistry A 107, 10600-10607 (2003)
    T.-Y. Yan, N. Isa, K. D. Gibson, S. J. Sibener and W. L. Hase
  4. 4. "Experimental and Simulation Study of Neon Collision Dynamics with a 1-Decanethiol Monolayer." Journal of Chemical Physics 120, 2417-2433 (2004)
    N. Isa, K. D. Gibson, T.-Y. Yan, W. L. Hase and S. J. Sibener
  5. 5. "A Washboard with Moment of Inertia Model of Gas-Surface Scattering." Journal of Chemical Physics 120, 1031-1043 (2004)
    T.-Y. Yan, W. L. Hase and J. C. Tully
  6. 6. "Energetics, Transition States, and Intrinsic Reaction Coordinates for Reactions Associated with O(3P) Processing of Hydrocarbon Materials." Journal of Chemical Physics 120, 9253-9265 (2004)
    T.-Y. Yan, W. L. Hase and C. Doubleday
  7. 7. "A PM3-SRP + Analytic Function Potential Energy Surface Model for O(3P) Reactions with Alkanes. Application to O(3P) + Ethane." Journal of Physical Chemistry A 108, 9863-9875 (2004)
    T.-Y. Yan, C. Doubleday and W. L. Hase
  8. 8. "Ab Initio and Analytic Intermolecular Potentials for Ar-CF4." Journal of Physical Chemistry A 110, 3174-3178 (2006)
    G. Vayner, Y. Alexeev, J. Wang, T. L. Windus and W. L. Hase
  9. 9. "Dynamics of Energy Transfer in Collisions of O(3P) Atoms with a 1-Decanethiol Self-Assembled Monolayer Surface." Journal of Physical Chemistry B 110, 11863-11877 (2006)
    U. S. Tasić, T.–Y. Yan and W. L. Hase
  10. 10. "Ab Initio and Analytic Intermolecular Potentials for Ar-CH3OH." Physical Chemistry Chemical Physics 8, 4678-4684 (2006)
    U. S. Tasić, Y. Alexeev, G. Vayner, D. Crawford, T. L. Windus and W. L. Hase
  11. 11. "Post-Transition State Dynamics for Propene Ozonolysis: Intramolecular and Unimolecular Dynamics of Molozonide." Journal of Chemical Physics 125, 014317/1-16 (2006)
    G. Vayner, S. V. Addepalli, K. Song and W. L. Hase
  12. 12. "Chemical Dynamics Simulations of CO2 Scattering off a Fluorinated Self-Assembled Monolayer Surface." Journal of Physical Chemistry C 111, 354-364 (2007)
    E. Martínez-Núñez, A. Rahaman and W. L. Hase
  13. 13. "Chemical Dynamics Study of Intrasurface Hydrogen-Bonding Effects in Gas-Surface Energy Exchange and Accommodation." Journal of Physical Chemistry C 112, 476-490 (2008)
    U. S. Tasić, B. S. Day, T.-Y. Yan, J. R. Morris and W. L. Hase
  14. 14. "Chemical Dynamics Simulation of Ne Atom Scattering off a Squalane Surface." Journal of Physical Chemistry C 112, 20340-20346 (2008)
    Y. Peng, L. Liu, Z. Cao, S. Li, O. A. Mazyar, W. L. Hase and T.-Y. Yan
  15. 15. "Dynamics of CO2 Scattering off a Perfluorinated Self-Assembled Monolayer. Influence of the Incident Collision Energy, Mass Effects, and Use of Different Surface Models." Journal of Physical Chemistry A 113, 3850-3865 (2009)
    J. J. Nogueira, S. A. Vázquez, O. A. Mazyar, W. L. Hase, B. G. Perkins, Jr., D. J. Nesbitt and E. Martínez-Núñez
  16. 16. "Model Non-Equilibrium Molecular Dynamics Simulations of Heat Transfer from a Hot Gold Surface to an Alkylthiolate Self-Assembled Monolayer." Physical Chemistry Chemical Physics 12, 4435-4445 (2010)
    Y. Zhang, G. L. Barnes, T.-Y. Yan and W. L. Hase
  17. 17. "Effect of Carbon Chain Length on the Dynamics of Heat Transfer at a Gold/Hydrocarbon Interface: Comparison of Simulation with Experiment." Journal of Physical Chemistry C 115, 9622-9628 (2011)
    P. Manikandan, J. A. Carter, D. D. Dlott and W. L. Hase
  18. 18. "Inefficient Post-Transition State Intermolecular Energy Transfer and Non-Equilibrium Kinetics for a Hydroboration Reaction in Solution." to be communicated
    S. C. Kohale, D. Denslow, R. Sun, D. Singleton and W. L. Hase
  19. 19. "The VENUS/NWChem Software Package. Tight Coupling between Chemical Dynamics Simulations and Electronic Structure Theory." Computer Physics Communications, accepted
    U. Lourderaj, R. Sun, S. C. Kohale, W. A. de Jong, T. L. Windus and W. L. Hase
  20. 20. "Temperature Dependence of the OH- + CH3I Reaction Kinetics. Experimental and Simulation Studies and Atomic-Level Dynamics." Journal of Physical Chemistry A 117, 14019-14027 (2013)
    J. Xie, S. C. Kohale, W. L. Hase, S. G. Ard, J. J. Melko, N. S. Shuman and A. A. Viggiano
  21. 21. "A Unified Model for Simulating Liquid and Gas Phase Intermolecular Energy Transfer. N2 + C6F6 Collisions." Journal of Physical Chemistry A, submitted
    A. K. Paul, S. C. Kohale, S. Pratihar, R. Sun, S. W. North and W. L. Hase