Hase-group Home :: Publications
 
br
br
br
- Journals
br
- Journal Review Articles
br
- Conference Proceedings
br
br
br
- C&EN News, Dec. 22, 2008
br
- Collision Chemistry - TACC
br

Books


  • Chemical Reaction Kinetics and Dynamics, Prentice-Hall, New York, NY (1989)
     J. I. Steinfeld, J. S. Francisco and W. L. Hase

  • Unimolecular Reaction Dynamics - Theory and Experiments, Oxford, New York, NY (1996)
      T. Baer and W. L. Hase

  • Chemical Reaction Kinetics and Dynamics, Second Edition, Prentice-Hall, New York, NY (1999)
     J. I. Steinfeld, J. S. Francisco and W. L. Hase

Chapters



Authored

  1. Dynamics of Unimolecular Reactions, a chapter in Modern Theoretical Chemistry, Vol. 2, edited by W. H. Miller, Plenum Publishing Co., New York, NY (1976), pp. 121-170.
    W. L. Hase
  2. Classical Trajectory Studies of Unimolecular Dynamics, a chapter in Aspects of the Kinetics and Dynamics of Surface Reactions (La Jolla Institute-1979), AIP Conference Proceedings No. 61, edited by Uzi Landman, American Institute of Physics, New York, NY (1980), pp. 109-136.
    W. L. Hase
  3. Overview of Unimolecular Dynamics, a chapter in Potential Energy Surfaces and Dynamics Calculations, edited by D. G. Truhlar, Plenum, New York, NY (1981), pp. 1-36.
    W. L. Hase
  4. Classical Trajectory Simulations: Final Conditions, a chapter in Encyclopedia of Computational Chemistry, Vol. 1, edited by N. L. Allinger, Wiley, New York, NY (1998), pp. 399-402.
    W. L. Hase
  5. Classical Trajectory Simulations: Initial Conditions, a chapter in Encyclopedia of Computational Chemistry, Vol. 1, edited by N. L. Allinger, Wiley, New York, NY (1998), pp. 402-407.
    W. L. Hase
  6. Statistical Mechanical Description of Chemical Kinetics: RRKM, a chapter in Encyclopedia of Chemical Physics and Physical Chemistry, Vol. 1, Fundamentals, edited by J. H. Moore and N. D. Spencer, Institute of Physics, Philadelphia, PA (2001), pp. 865-896.
    W. L. Hase
  7. Classical Trajectory Simulations, a chapter in Encyclopedia of Mass Spectrometry, Vol. 1, Theory and Ion Chemistry, edited by M. Gross, R. Caprioli and P. B. Armentrout, Elsevier Science, New York, NY (2003), pp. 40-46.
    W. L. Hase
  8. SN2 Reactions and Their Double-Well Potentials, a chapter in Encyclopedia of Mass Spectrometry, Vol. 5, Fundamentals of and Applications to Organic (and Organometallic) Compounds, edited by M. Gross, R. Capriolli and N. M. M. Nibbering, Elsevier Science, New York (2004), pp. 504-515.
    W. L. Hase

Co-Authored

  1. Effect of Potential Energy Surface Properties on Unimolecular Dynamics for a Model Alkyl Radical Dissociation Reaction: H-C-C H + C=C, a chapter in Potential Energy Surfaces and Dynamics Calculations, edited by D. G. Truhlar, Plenum, New York, NY (1981), pp. 37-74.
    W. L. Hase and R. J. Wolf

  2. Transition-State Theory for Association Reactions without Potential Energy Barriers, a chapter in Bimolecular Collisions, edited by J. E. Baggott and M. N. Ashfold, Burlington House, London, England (1989), pp. 171-208.
    W. L. Hase and D. M. Wardlaw

  3. Ab Initio MO Calculations of the Thermochemistry of BX, AlX, OBX and OAlX (X = O, F, Cl), a chapter in Gas-Phase Metal Reactions, edited by A. Fontijin, Elsevier Science Publishers B.V., New York, NY (1992), pp. 179-187.
    W. Chen, W. L. Hase and H. B. Schlegel

  4. Dynamics of H-Atom Association with the (111) Surface of Diamond, a chapter in Diamond Materials, edited by J. P. Dismukes and K. V. Ravi, Electrochemical Society, Pennington, NJ (1993), pp. 178-185.
    C. Accary, P. Barbarat, W. L. Hase and K. C. Hass

  5. Simulations of Energy Transfer in the Collision-Induced Dissociation of Al6(Oh) Clusters by Rare Gas Impact, a chapter in Highly Excited States: Relaxation, Reaction, and Structure, edited by A. Mullin and G. C. Schatz, American Chemical Society Symposium Series, Washington, DC (1997), pp. 276-290.
    W. L. Hase and P. de Sainte Claire

  6. Dynamics of Gas-Phase SN2 Nucleophilic Substitution Reactions, a chapter in Advances in Gas Phase Ion Chemistry, Vol. 3, edited by L. M. Babcock and N. G. Adams, JAI Press, Greenwich, CT (1998), pp. 125-156.
    W. L. Hase, H. Wang and G. H. Peslherbe

  7. Direct Dynamics Simulations of Reactive Systems, a chapter in Multidimensional Molecular Dynamics Methods, edited by D. L. Thompson, World Scientific Publishing, Inc., London (1998), pp. 143-189.
    K. Bolton, W. L. Hase and G. H. Peslherbe

  8. Integrating the Classical Equations of Motion, a chapter in Encyclopedia of Computational Chemistry, Vol. 2, edited by N. L. Allinger, Wiley, New York, NY (1998), pp. 1347-1360.
    K. Bolton and W. L. Hase

  9. Accurate Phase Space Theory and Molecular Dynamics Calculations of Aluminum Cluster Dissociation, a chapter in Theory of Atomic and Molecular Clusters, edited by J. Jellinek, Springer, New York, NY (1999), pp. 228-254.
    G. H. Peslherbe and W. L. Hase

  10. Monte Carlo Sampling for Classical Trajectory Simulations, a chapter in Monte Carlo Methods in Chemical Physics, Advances in Chemical Physics, Vol. 105, edited by D. M. Ferguson, J. I. Siepmann, and D. G. Truhlar, Wiley, New York, NY (1999), pp. 171-201.
    G. H. Peslherbe, H. Wang and W. L. Hase

  11. Hydrogen-Atom and Methyl-Radical Association with the Diamond {111} Surface, a chapter in Advances in Classical Trajectory Methods, Vol. 4, edited by W. L. Hase, JAI Press, Greenwich, CT (1999), pp. 189-233.
    W. L. Hase, P. de Sainte Claire and K. Song

  12. State-Specific Dynamics of Unimolecular Dissociation, a chapter in Comprehensive Chemical Kinetics, Vol. 39, Unimolecular Kinetics Part 1. The Reaction Step, edited by N.J.B. Green, Elsevier Science, Amsterdam, The Netherlands (2003), pp. 105-242.
    S. Y. Grebenshchikov, R. Schinke and W. L. Hase

  13. Born-Oppenheimer Direct Dynamics Classical Trajectory Simulations, a chapter in Reviews in Computational Chemistry, Vol. 19, edited by K. B. Lipkowitz, R. Larter, and T. R. Cundari, Wiley, New York, NY (2003), pp.79-146.
    L. Sun and W. L. Hase

  14. Comparing Various Parallelizing Approaches for Tribology Simulations, a chapter in High Performance Scientific and Engineering Computing: Hardware/Software Support, edited by L. T. Yang and Y. Pan, Kluwer Academic, Boston, MA (2004), pp. 231-252.
    V. Chaudhary, W. L. Hase, H. Jiang, L. Sun and D. Thaker

  15. Role of Computational Chemistry in the Development of Unimolecular Rate Theory, a chapter in Theory and Applications of Computational Chemistry: The First 40 Years, edited by C. E. Dykstra, G. Frenking, K. S. Kim and G. Scuseria, Elsevier, New York, NY (2005), pp. 397-423.
    W. L. Hase and R. Schinke

  16. Chemical Dynamics Simulations of Energy Transfer and Unimolecular Decomposition in Collision-Induced Dissociation (CID) and Surface-Induced Dissociation (SID), a chapter in Principles of Mass Spectrometry Applied to Biomolecules, edited by C. Lifshitz and J. Laskin, Wiley, New York, NY (2006), pp. 379-442.
    A. Rahaman, K. Song, J. Wang, S. O. Meroueh and W. L. Hase

  17. Computation of Intrinsic RRKM and Non-RRKM Unimolecular Rate Constants, a chapter in Reaction Rate Constant Computations. Theories and Applications, edited by K. Han and T. Chu, Royal Society of Chemistry, Cambridge, UK (2014), pp. 494-529.
    A. K. Paul, S. Kolakkandy, S. Pratihar, and W. L. Hase


Research Articles


Journals

updated on Aug. 28, 2013

                       

                       

                       

                       

                    

  1. 1969
     
  2. "Comparison of Methylene Radical Insertion Reactions with the Si-H Bonds of Methylsilane, Dimethylsilane, and Trimethylsilane." Journal of Physical Chemistry 73, 4401-4403 (1969)
    W. L. Hase, W. G. Brieland and J. W. Simons

  3. 1970
     
  4. "Kinetics of Chemically Activated Isobutane and Neopentane from the 4358- and 3660-Å Photolyses of Diazomethane with Propane and Isobutane." Journal of Chemical Physics 52, 3911-3919 (1970)
    R. L. Johnson, W. L. Hase and J. W. Simons
  5. "Chemically Activated Tetramethylsilane from the Reaction of Singlet Methylene Radicals with Trimethylsilane." Journal of Chemical Physics 52, 4004-4010 (1970)
    W. L. Hase and J. W. Simons

  6. 1971
     
  7. "Excitation Energies of Chemically Activated Isobutane and Neopentane and the Correlation of Their Decomposition Rates with Radical Recombination Rates." Journal of Chemical Physics 54, 1277-1283 (1971)
    W. L. Hase and J. W. Simons
  8. "Calculation of the Thermal A Factors for Methyl and Ethyl Rupture from Chemically Activated Ethyltrimethylsilane. An Application of RRKM Theory." Journal of Organometallic Chemistry 32, 47-54 (1971)
    W. L. Hase and J. W. Simons
  9. "Vibrational Deactivation of Singlet Methylene." Chemical Physics Letters 12, 161-165 (1971)
    W. L. Hase, R. J. Phillips and J. W. Simons

  10. 1972
     
  11. "The Decomposition of Chemically Activated n-Butane, Isopentane, Neohexane and n-Pentane and the Correlation of Their Decomposition Rates with Radical Recombination Rates." International Journal of Chemical Kinetics 4, 1-35 (1972)
    W. L. Hase, R. L. Johnson and J. W. Simons
  12. "A Kinetic Study of the Reaction of Methylene Radicals with Dimethylsilane. The Decomposition of Chemically Activated Trimethylsilane and Methylethylsilane." Journal of Physical Chemistry 76, 459-486 (1972)
    W. L. Hase, W. G. Brieland, P. W. McGrath and J. W. Simons
  13. " Kinetics of Vibrationally Hot Propane Produced by Methylene Insertion into Ethane." Journal of Physical Chemistry 76, 607-614 (1972)
    F. B. Growcock, W. L. Hase and J. W. Simons
  14. "Theoretical Critical Configuration for Ethane Decomposition and Methyl Radical Recombination." Journal of Chemical Physics 57, 730-733 (1972)
    W. L. Hase

  15. 1973
     
  16. "Kinetics of Chemically Activated Ethane." International Journal of Chemical Kinetics 5, 77-92 (1973)
    F. B. Growcock, W. L. Hase and J. W. Simons
  17. "Decomposition Kinetics of Chemically Activated Dimethylsilane and Ethylsilane." Journal of the American Chemical Society 95, 3454-3459 (1973)
    W. L. Hase, C. J. Mazac, J. W. Simons
  18. "On Non-RRKM Unimolecular Kinetics: Molecules in General and CH3NC in Particular." Journal of Chemical Physics 59, 4621-4632 (1973); Erratum: 69, 4711 (1978)
    D. L. Bunker and W. L. Hase

  19. 1974
     
  20. "Rice-Ramsperger-Kassel-Marcus Theory Applied to Decomposition of Hot Atom Substitution Products. c-C4H7T and c-C4D7T." Journal of Physical Chemistry 78, 2309-2315 (1974)
    C. C. Chou and W. L. Hase
  21. "Classical Trajectory Study of the Unimolecular Decomposition of H–C≡C–Cl, H–C≡C–H, and Cl–C≡C–Cl." Journal of Chemical Physics 61, 4690-4699 (1974)
    W. L. Hase and D.-F. Feng

  22. 1975
     
  23. "Decomposition of Chemically Activated Ethyltrimethylgermane. The Arrhenius A-factors for Rupture of Group IVA-Methyl Bonds." International Journal of Chemical Kinetics 7, 547-555 (1975)
    R. L. Scott, A. E. Richardson, J. W. Simons and W. L. Hase
  24. "Absence of an Energy Dependence for CH2(1A1) Reaction with the C-H and Si-H Bonds of Dimethylsilane." Journal of Physical Chemistry 79, 1043-1044 (1975)
    P. M. Kelley, W. L. Hase and J. W. Simons
  25. "Ketene Photochemistry. Relative CH2(1A1) Quantum Yields at 3130, 3340 and 3660 Å." Chemical Physics Letters 35, 57-62 (1975)
    P. M. Kelley and W. L. Hase
  26. "Chemically Activated Methylcyclobutane. Exothermicity of Singlet Methylene Reactions and the Heat of Formation of Singlet Methylene." International Journal of Chemical Kinetics 7, 879-894 (1975)
    J. W. Simons, W. L. Hase, R. J. Phillips, E. J. Porter and F. B. Growcock

  27. 1976
     
  28. "Trajectory Studies of Unimolecular Processes. II. Dynamics of Chloro-Acetylene Dissociation." Journal of Chemical Physics 64, 651-655 (1976)
    W. L. Hase and D.-F. Feng
  29. "Predissociation of Chloroacetylene." Journal of Chemical Physics 64, 2256-2257 (1976)
    W. L. Hase and C. S. Sloane
  30. "The Criterion of Minimum State Density in Unimolecular Rate Theory. An Application to Ethane Dissociation." Journal of Chemical Physics 64, 2442-2449 (1976)
    W. L. Hase

  31. 1977
     
  32. "Ethyl Radical Potential Energy Surface." Faraday Discussions of the Chemical Society 62, 210-221 (1977)
    C. S. Sloane and W. L. Hase
  33. "Efficiency of Intramolecular Vibrational Energy Redistribution in Model Systems: Chloroacetylene." Berichte der Bunsengesellschaft für Physikalische Chemie 81, 207-209 (1977)
    W. L. Hase
  34. "On the Dynamics of State Selected Unimolecular Reactions: Chloroacetylene Dissociation and Predissociation." Journal of Chemical Physics 66, 1523-1533 (1977)
    C. S. Sloane and W. L. Hase
  35. "A Bimolecular Mechanism for Ketene Photodissociation in the Near Ultraviolet." Journal of Chemical Physics 66, 5093-5099 (1977)
    W. L. Hase and P. M. Kelley

  36. 1978
     
  37. "Intramolecular Vibrational Energy Relaxation in Benzene." Chemical Physics Letters 54, 73-76 (1978); Erratum: 58, 482 (1978)
    P. J. Nagy and W. L. Hase
  38. "Reply to Carr's Comments." Journal of Chemical Physics 68, 4329-4331 (1978)
    W. L. Hase
  39. "Energetics of Methylene Radicals Formed by the 214-nm Photolysis of Diazomethane." Journal of Physical Chemistry 82, 1850-1855 (1978)
    R. J. Wolf and W. L. Hase
  40. "An Analytic Function Describing the H + C2H4 C2H5 Potential Energy Surface." Journal of Chemical Physics 69, 3548-3562 (1978); Erratum: 72, 6321 (1980)
    W. L. Hase, G. Mrowka, R. J. Brudzynski and C. S. Sloane

  41. 1979
     
  42. "Exit-Channel Coupling Effects in the Unimolecular Decomposition of Triatomics." Journal of Physical Chemistry 83, 933-936 (1979)
    D. L. Bunker, K. R. Wright, W. L. Hase and F. A. Houle
  43. "Trajectory Studies of the Molecular Dynamics of Ethyl Radical Decomposition." Journal of Chemical Physics 71, 2911-2928 (1979); Erratum: 76, 2771 (1982)
    W. L. Hase, R. J. Wolf and C. S. Sloane
  44. "Photochemistry of Phenylcyclopropane." Journal of Photochemistry 11, 227-239 (1979)
    D. W. Thomas, R. J. Brudzynski, M. L. Robin and W. L. Hase
  45. "On the Relationship Between Unimolecular Lifetimes and Relative Translational Energy Distributions." Chemical Physics Letters 67, 263-266 (1979)
    W. L. Hase

  46. 1980
     
  47. "Trajectory Studies of Model H-C-C H + C=C Dissociation. I. Random Vibrational Excitation." Journal of Chemical Physics 72, 316-331 (1980)
    R. J. Wolf and W. L. Hase
  48. "Importance of Angular Momentum Constraints in the Product Energy Partitioning of Model H-C-C H + C=C Dissociation." Journal of Chemical Physics 73, 3010-3011 (1980)
    R. J. Wolf and W. L. Hase
  49. "Quasiperiodic Trajectories for a Multidimensional Anharmonic Classical Hamiltonian Excited Above the Unimolecular Threshold." Journal of Chemical Physics 73, 3779-3790 (1980)
    R. J. Wolf and W. L. Hase
  50. "Monte Carlo Sampling of a Microcanonical Ensemble of Classical Harmonic Oscillators." Chemical Physics Letters 74, 284-287 (1980)
    W. L. Hase and D. G. Buckowski

  51. 1981
     
  52. "Translational and Vibrational Energy Dependence of the Cross Section for H+ C2H4 C2H5*." Journal of Physical Chemistry 85, 958-968 (1981)
    W. L. Hase, D. M. Ludlow, R. J. Wolf and T. Schlick
  53. "Dynamics of Ion Solvation. Li+ + H2O Li+(H2O)*." Journal of Chemical Physics 75, 738-744 (1981)
    W. L. Hase and D.-F. Feng
  54. "A Classical Trajectory Study of the F + C2H4 C2H4F H + C2H3F Reaction Dynamics." Journal of Chemical Physics 75, 2807-2819 (1981)
    W. L. Hase and K. C. Bhalla
  55. "Trajectory Studies of Model H-C-C H + C=C Dissociation. II. Angular Momenta and Energy Partitioning and Their Relation to non-RRKM Dynamics." Journal of Chemical Physics 75, 3809-3820 (1981)
    W. L. Hase and R. J. Wolf

  56. 1982
     
  57. "Ab Initio Potential Energy Curve for CH Bond Dissociation in Methane." Chemical Physics Letters 89, 120-125 (1982)
    R. J. Duchovic, W. L. Hase, H. B. Schlegel, M. J. Frisch and K. Raghavachari
  58. "Semiclassical Vibrational Energy Levels for a Model H-C-C H + C=C Hamiltonian." Journal of Physical Chemistry 86, 2873-2879 (1982)
    W. L. Hase
  59. "Dynamics of Ethyl Radical Decomposition. II. Applicability of Classical Mechanics to Large Molecule Unimolecular Reaction Dynamics." Journal of Computational Chemistry 3, 335-343 (1982)
    W. L. Hase and D. G. Buckowski
  60. "Dynamics of Ion-Molecule Recombination. II. An Alkali Ion and a Water Molecule." Journal of Chemical Physics 77, 3011-3021 (1982)
    K. N. Swamy and W. L. Hase
  61. "Resolution of a Paradox Concerning the Forward and Reverse Rate Constants for C2H5 H + C2H4." Journal of Physical Chemistry 86, 3901-3904 (1982)
    W. L. Hase and H. B. Schlegel
  62. "Search for Quasiperiodic Motion in Vibrationally excited Formaldehyde Formed by S1 S0 Internal Conversion." Chemical Physics Letters 92, 371-378 (1982)
    K. N. Swamy and W. L. Hase
  63. "Ab Initio Molecular Orbital Studies of H + C2H4 and F + C2H4. 2. Comparison of the Energetics." Journal of Physical Chemistry 86, 4883-4888 (1982)
    H. B. Schlegel, K. C. Bhalla and W. L. Hase

  64. 1983
     
  65. "Sum and Density of States for Anharmonic Polyatomic Molecules. Effect of Bend-Stretch Coupling." Journal of Chemical Physics 78, 5052-5058 (1983)
    L. B. Bhuiyan and W. L. Hase
  66. "Classical Number and Density of States." Journal of Chemical Education 60, 379-381 (1983)
    W. L. Hase
  67. "Dynamics of Ethyl Radical Decomposition. 3. Effect of Chemical Activation vs. Microcanonical Sampling." Journal of Physical Chemistry 87, 2754-2763 (1983)
    W. L. Hase, D. G. Buckowski and K. N. Swamy
  68. "A Quasiclassical Trajectory Calculation of the H + C2H4 C2H5 Bimolecular Rate Constant." Journal of Physical Chemistry 87, 4715-4720 (1983)
    K. N. Swamy and W. L. Hase

  69. 1984
     
  70. "An Analytic Function for the H + CH3 CH4 Potential Energy Surface." Journal of Physical Chemistry 88, 1339-1347 (1984)
    R. J. Duchovic, W. L. Hase and H. B. Schlegel
  71. "Trajectory Studies of Model H-C-C H + C=C Dissociation. III. Details of the Lifetime Distribution Following Chemical Activation." Journal of Chemical Physics 80, 714-719 (1984)
    W. L. Hase, R. J. Duchovic, K. N. Swamy and R. J. Wolf
  72. "Semiclassical Vibrational Eigenvalues of a Three-Dimensional Hamiltonian." Journal of Chemical Physics 80, 1462-1468 (1984)
    R. J. Duchovic, K. N. Swamy and W. L. Hase
  73. "Dynamics of Ion-Molecule Recombination. III. Trends in the Recombination Efficiency." Journal of the American Chemical Society 106, 4071-4077 (1984)
    K. N. Swamy and W. L. Hase
  74. "Sensitivity of the H + CH3 CH4 Recombination Rate Constant to the Shape of the C-H Stretching Potential." Chemical Physics Letters 110, 474-477 (1984)
    R. J. Duchovic and W. L. Hase
  75. "Collisional Deactivation of Highly Vibrationally Excited Molecules. Dynamics of the Collision Event." Journal of Physical Chemistry 88, 5135-5138 (1984)
    N. Date, W. L. Hase and R. G. Gilbert
  76. "RRKM and Non-RRKM Behavior in Chemical Activation and Related Studies." Journal of Physical Chemistry 88, 6717-6720 (1984)
    R. A. Marcus, W. L. Hase and K. N. Swamy

  77. 1985
     
  78. "The Heavy-Atom Effect in Intramolecular Vibrational Energy Transfer." Journal of Chemical Physics 82, 123-133 (1985)
    K. N. Swamy and W. L. Hase
  79. "A Dynamical Study of the H + CH3 CH4 Recombination Reaction." Journal of Chemical Physics 82, 3599-3606 (1985)
    R. J. Duchovic and W. L. Hase
  80. "Energy Transfer in Collisions of Ar with Highly Excited Water and Methane." Journal of Physical Chemistry 89, 2502-2507 (1985)
    W. L. Hase, N. Date, L. B. Bhuiyan and D. G. Buckowski
  81. "Semiclassical Eigenvalues of a Three-Dimensional Hamiltonian with One Arbitrary Trajectory." Chemical Physics Letters 114, 248-252 (1985)
    K. N. Swamy and W. L. Hase
  82. "On Non-Exponential Unimolecular Dissociation of Molecules Prepared by Vibrational Overtone Excitation." Chemical Physics Letters 116, 312-316 (1985)
    W. L. Hase
  83. "Thermal Rate Constant for H + CH3 CH4 Recombination. Comparison of Quasiclassical Trajectory and Variational Transition State Theory." Journal of Chemical Physics 83, 3448-3453 (1985)
    W. L. Hase and R. J. Duchovic

  84. 1986
     
  85. "Quantum and Semiclassical Vibrational Transition Frequencies for a Hamiltonian with Stretch-Bend Potential Energy Coupling." Journal of Chemical Physics 84, 361-368 (1986)
    K. N. Swamy and W. L. Hase
  86. "Reaction Path and Variational Transition State Theory Rate Constant for Li+ + H2O Li+(H2O) Association." Journal of Chemical Physics 84, 3783-3787 (1986)
    S. L. Mondro, S. R. Vande Linde and W. L. Hase
  87. "Trajectory Study of Energy Partitioning in CF3CN CF3 + CN Dissociation Dynamics." Chemical Physics 110, 27-39 (1986)
    G. Nyman, K. Rynefors and W. L. Hase
  88. "Mode Specificity in the Model Unimolecular Reaction H-C-C H+C=C." Journal of Physical Chemistry 90, 3517-3524 (1986)
    K. N. Swamy, W. L. Hase, B. C. Garrett, C. W. McCurdy and J. F. McNutt
  89. "The Sensitivity of IVR in Benzene to Bend-Stretch Potential Energy Coupling." Journal of Chemical Physics 85, 4422-4426 (1986)
    D.-H. Lu, W. L. Hase and R. J. Wolf
  90. "Effect of Bond Stretch Excitation on the Attenuation of Bending Forces." Chemical Physics Letters 132, 493-497 (1986)
    R. J. Wolf, D. S. Bhatia and W. L. Hase

  91. 1987
     
  92. "A Potential Energy Function for The Hydroperoxyl Radical." Journal of Physical Chemistry 91, 1596-1602 (1987)
    W. J. Lemon and W. L. Hase
  93. "Transition States and Rate Constants for Ion-Molecule Association. II. Li+ + (CH3)2O Li+[(CH3)2O]." Journal of Chemical Physics 86, 1348-1355 (1987)
    S. R. Vande Linde, S. L. Mondro and W. L. Hase
  94. "Thermal Rate Constant for H + CH3 CH4 Recombination. 3. Comparison of Experiment and Canonical Variational Transition State Theory." Journal of the American Chemical Society 109, 2916-2922 (1987)
    W. L. Hase, S. L. Mondro, R. J. Duchovic and D. M. Hirst
  95. "Properties of Variational Transition States for Association Reactions." Chemical Physics Letters 139, 389-394 (1987)
    W. L. Hase
  96. "Quasiclassical Trajectory Study of the n=3 Overtone State of Benzene." Chemical Physics Letters 142, 187-190 (1987)
    D.-H. Lu and W. L. Hase

  97. 1988
     
  98. "Classical Trajectory Calculation of the Benzene Overtone Spectra." Journal of Physical Chemistry 92, 3217-3225 (1988)
    D.-H. Lu and W. L. Hase
  99. "Dynamics of Ion-Molecule Recombination. IV. Li+ + (CH3)2O Association." Computer Physics Communications 51, 17-34 (1988)
    S. R. Vande Linde and W. L. Hase
  100. "Effect of Anharmonicity on Intermolecular Energy Transfer from Highly Vibrationally Excited Molecules." Journal of Physical Chemistry 92, 4040-4046 (1988)
    X. Hu and W. L. Hase
  101. "Classical Mechanics of Intramolecular Vibrational Energy Flow in Benzene. IV. Models with Reduced Dimensionality." Journal of Chemical Physics 89, 6723-6736 (1988)
    D.-H. Lu and W. L. Hase
  102. "The Calculation and Interpretation of Average Collisional Energy Transfer Parameters." Chemical Physics Letters 152, 377-381(1988)
    A. R. Whyte, K. F. Lim, R. G. Gilbert and W. L. Hase

  103. 1989
     
  104. "Semi-Empirical Canonical Variational Transition State Theory Model for Association Reactions without potential energy barriers." Chemical Physics Letters 156, 115-118 (1989)
    W. L. Hase and X. Hu
  105. "Reaction Path and Kinetics for Na+ Complexation with 18-Crown-6." Journal of Physical Chemistry 93, 539-545 (1989)
    W. L. Hase, M.-C. Richou and S. L. Mondro
  106. "Sensitivity of Unimolecular Lifetime Distributions and Energy Dependent Rate Constants to Fluctuations in State Specific Rate Constants." Journal of Chemical Physics 90, 1557-1563 (1989)
    D.-H. Lu and W. L. Hase
  107. "A Direct Mechanism for SN2 Nucleophilic Substitution Enhanced by Mode Selective Vibrational Excitation." Journal of the American Chemical Society 111, 2349-2351 (1989)
    S. R. Vande Linde and W. L. Hase
  108. "Monoenergetic Unimolecular Rate Constants and Their Dependence on Pressure and Fluctuations in State-Specific Unimolecular Rate Constants." Journal of Physical Chemistry 93, 1681-1683 (1989)
    D.-H. Lu and W. L. Hase
  109. "Properties of Canonical Variational Transition State Theory for Association Reactions without Potential Energy Barriers." Journal of Physical Chemistry 93, 6029-6038 (1989)
    X. Hu and W. L. Hase
  110. "The Role of State Specificity in Unimolecular Rate Theory." Chemical Physics 139, 1-13 (1989)
    W. L. Hase, S.-W. Cho, D.-H. Lu and K. N. Swamy
  111. "Classical Mechanics of Intramolecular Vibrational Energy Flow in Benzene. V. Effect of Zero-Point Energy Motion." Journal of Chemical Physics 91, 7490-7497 (1989)
    D.-H. Lu and W. L. Hase
  112. "A Simple Model for Correcting the Zero Point Energy Problem in Classical Trajectory Simulations of Polyatomic Molecules." Journal of Chemical Physics 91, 2863-2868 (1989)
    W. H. Miller, W. L. Hase and C. L. Darling

  113. 1990
     
  114. "A Complete Multidimensional Analytic Potential Energy Surface For Cl- + CH3Cl SN2 Nucleophilic Substitution." Journal of Physical Chemistry 94, 2778-2788 (1990)
    S. R. Vande Linde and W. L. Hase
  115. "Trajectory Studies of SN2 Nucleophilic Substitution. I. Dynamics of Cl- + CH3Cl Reactive Collisions." Journal of Chemical Physics 93, 7962-7980 (1990)
    S. R. Vande Linde and W. L. Hase
  116. "A Model Analytic Potential Energy Function for Formyl Radical Decomposition." Journal of Physical Chemistry 94, 7371-7377 (1990)
    S.-W. Cho, W. L. Hase and K. N. Swamy
  117. "Comparison of Models for Calculating the RRKM Unimolecular Rate Constant k(E,J)." Chemical Physics Letters 175, 117-124 (1990)
    L. Zhu and W. L. Hase
  118. "Non-RRKM Kinetics in Gas-Phase SN2 Nucleophilic Substitution." Journal of Physical Chemistry 94, 6148-6150 (1990)
    S. R. Vande Linde and W. L. Hase
  119. "Dissociation and IVR Pathways for the CF3H(H2O)3 Cluster." Journal of Cluster Science 1, 335-354 (1990)
    J. Tardiff, R. M. Deal, W. L. Hase and D.-H. Lu

  120. 1991
     
  121. "Kinetics of the Reaction between OH and HO2 on the Singlet Potential Energy Surface." Journal of Physical Chemistry 95, 6784-6792 (1991)
    C. Gonzalez, J. Theisen, L. Zhu, H. B. Schlegel, W. L. Hase and E. W. Kaiser
  122. "Vectorization of the General Monte Carlo Classical Trajectory Program VENUS." Journal of Computational Chemistry 12, 1014-1024 (1991)
    X. Hu, W. L. Hase and T. Pirraglia
  123. "Modification of the Duchovic-Hase-Schlegel Potential Energy Function for H + CH3 CH4. Comparison of Canonical Variational Transition State Theory, Trajectory, and Experimental Association Rate Constants." Journal of Chemical Physics 95, 8073-8082 (1991)
    X. Hu and W. L. Hase

  124. 1992
     
  125. "Trajectory Studies of SN2 Nucleophilic Substitution. II. Nonstatistical Central Barrier Recrossing in the Cl- + CH3Cl System." Journal of Chemical Physics 96, 8275-8287 (1992)
    Y. J. Cho, S. R. Vande Linde, L. Zhu and W. L. Hase
  126. "Kinetics of the Reaction between OH and HO2 on the Triplet Potential Energy Surface." Journal of Physical Chemistry 96, 1767-1774 (1992)
    C. Gonzalez, J. Theisen, H. B. Schlegel, W. L. Hase and E. W. Kaiser
  127. "Dynamics of Ion-Molecule Recombination. V. A Study of Energy Transfer Pathways." Journal of Chemical Physics 96, 8295-8306 (1992)
    W. L. Hase, C. L. Darling and L. Zhu
  128. "Use of Microclusters to Simulate Cage, Trapping and Chaperon Effects in Association Reactions." Journal of Physical Chemistry 96, 7535-7546 (1992)
    X. Hu and W. L. Hase
  129. "A Theoretical Study of Growth Mechanisms of the (110) Surface of Diamond from Acetylene and Hydrogen Mixtures." Journal of Physical Chemistry 96, 9369-9376 (1992)
    B. H. Besler, W. L. Hase and K. C. Hass
  130. "Effect of Solvation on the Dynamics of H + CH3 Association." Zeitschrift für Physik D 25, 57-65 (1992)
    X. Hu and W. L. Hase

  131. 1993
     
  132. "Comparison of Models for Treating Angular Momentum in RRKM Calculations with Vibrator Transition States. Pressure and Temperature Dependence of Cl + C2H2 Association." Journal of Physical Chemistry 97, 311-322 (1993)
    L. Zhu, W. Chen, W. L. Hase and E. W. Kaiser
  133. "Dependence of the Chemical Dynamics of Intercluster Association Reactions on the Strength of the Solute-Solvent Intermolecular Potential." Journal of Chemical Physics 98, 7826-7837 (1993)
    X. Hu and W. L. Hase
  134. "Trajectory Studies of SN2 Nucleophilic Substitution. III. Dynamical Stereochemistry and Energy Transfer Pathways for the Cl- + CH3Cl Association and Direct Substitution Reactions." Journal of Chemical Physics 98, 8626-8639 (1993)
    W. L. Hase and Y. J. Cho
  135. "Importance of Energy Transfer and Lattice Properties in H-Atom Association with the (111) Surface of Diamond." Journal of Physical Chemistry 97, 9934-9941 (1993)
    C. Accary, P. Barbarat, W. L. Hase and K. C. Hass
  136. "Comparison of Canonical Variational Transition State Theory Rate Constants for H-Atom Association with Alkyl Radicals and with the (111) Surface of Diamond." Journal of Physical Chemistry 97, 11706-11711 (1993)
    P. Barbarat, C. Accary and W. L. Hase

  137. 1994
     
  138. "Analysis and Extension of a Model for Constraining Zero-Point Energy Flow in Classical Trajectory Simulations." Journal of Chemical Physics 100, 1179-1189 (1994)
    G. H. Peslherbe and W. L. Hase
  139. "A Model Multidimensional Analytic Potential Energy Function for the Cl- + CH3Br ClCH3 + Br- Reaction." Journal of Physical Chemistry 98, 1608-1619 (1994)
    H. Wang, L. Zhu and W. L. Hase
  140. "Ab Initio Potential and Variational Transition State Theory Rate Constant for H-Atom Association with the Diamond (111) Surface." Journal of Chemical Physics 101, 2476-2488 (1994)
    P. de Sainte Claire, P. Barbarat and W. L. Hase
  141. "A Comparison of Classical Trajectory and Statistical Unimolecular Rate Theory Calculations of Al3 Decomposition." Journal of Chemical Physics 101, 8535-8553 (1994)
    G. H. Peslherbe and W. L. Hase
  142. "Trajectory Studies of SN2 Nucleophilic Substitution. 4. Intramolecular and Unimolecular Dynamics of the Cl----CH3Br and ClCH3---Br- Complexes." Journal of the American Chemical Society 116, 9644-9651 (1994)
    H. Wang, G. H. Peslherbe and W. L. Hase
  143. "Ab Initio Classical Trajectory Study of H2CO H2 + CO Dissociation." Chemical Physics Letters 228, 436-442 (1994)
    W. Chen, W. L. Hase and H. B. Schlegel

  144. 1995
     
  145. "Unimolecular Dynamics of Cl----CH3Cl Intermolecular Complexes Formed by Cl- + CH3Cl Association." Journal of Chemical Physics 102, 5626-5635 (1995)
    G. H. Peslherbe, H. Wang and W. L. Hase
  146. "Energy Transfer Dynamics in the Collision-Induced Dissociation of Al6 and Al13 Clusters." Journal of Physical Chemistry 99, 8147-8161 (1995)
    P. de Sainte Claire, G. H. Peslherbe and W. L. Hase
  147. "Quantum Mechanical Study of the Unimolecular Dissociation of HO2: A Rigorous Test of RRKM Theory." Journal of Chemical Physics 102, 5867-5870 (1995)
    A. J. Dobbyn, M. Stumpf, H. -M. Keller, W. L. Hase and R. Schinke
  148. "Comparison of Molecular Dynamics and Variational Transition State Theory Calculations of the Rate Constant for H-Atom Association with the Diamond {111} Surface." Physical Review B 52, 2949-2958 (1995)
    K. Song, P. de Sainte Claire, W. L. Hase and K. C. Hass
  149. "Statistical Rate Theory Calculations of the Cl- + CH3Br ClCH3 + Br- Rate Constant Versus Temperature, Translational Energy, and H(D) Isotopic Substitution." Journal of the American Chemical Society 117, 9347-9356 (1995)
    H. Wang and W. L. Hase
  150. "Comparison of Quantum and Semiclassical Variational Transition State Models for the HO2 H + O2 Microcanonical Rate Constant." Journal of Chemical Physics 103, 8891-8900 (1995)
    K. Song, G. H. Peslherbe, W. L. Hase, A. J. Dobbyn, M. Stumpf and R. Schinke
  151. "Unimolecular Processes in Weakly Bound Complexes: Correlated Product State Distributions." Faraday Discussions 102, 323-338 (1995)
    L. Oudejans, R. E. Miller and W. L. Hase

  152. 1996
     
  153. "Comparison of Ab Initio and Empirical Potentials for H-Atom Association with Diamond Surfaces." Journal of Physical Chemistry 100, 1761-1766 (1996)
    P. de Sainte Claire, K. Song, W. L. Hase and D. W. Brenner
  154. "Thresholds for the Collision-Induced Dissociation of Clusters by Rare Gas Impact." Journal of Physical Chemistry 100, 8190-8196 (1996)
    P. de Sainte Claire and W. L. Hase
  155. "Semiempirical MNDO, AM1, and PM3 Direct Dynamics Trajectory Studies of Formaldehyde Unimolecular Dissociation." Journal of Chemical Physics 104, 7882-7894 (1996)
    G. H. Peslherbe and W. L. Hase
  156. "Trajectory Studies of SN2 Nucleophilic Substitution. 5. Semiempirical Direct Dynamics of Cl----CH3Br Unimolecular Decomposition." Journal of the American Chemical Society 118, 2257-2266 (1996)
    G. H. Peslherbe, H. Wang and W. L. Hase
  157. "An Ab Initio Study of the Transition State and Forward and Reverse Rate Constants for C2H5 H + C2H4." Journal of Physical Chemistry 100, 5354-5361 (1996)
    W. L. Hase, H. B. Schlegel, V. Balbyshev and M. Page
  158. "Comparison of Zero-Point Energy Constrained and Quantum Anharmonic Rice–Ramsperger–Kassel–Marcus and Phase Space Theory Rate Constants for Al3 Dissociation." Journal of Chemical Physics 104, 9445-9460 (1996)
    G. H. Peslherbe and W. L. Hase
  159. "Reaction Path Hamiltonian Analysis of the Dynamics for Cl- + CH3Br ClCH3 + Br- SN2 Nucleophilic Substitution." Chemical Physics 212, 247-258 (1996)
    H. Wang and W. L. Hase
  160. "Quasiclassical Trajectory Calculations for the OH(X2Π) and OD(X2Π) + HBr Reactions: Energy Partitioning and Rate Constants." Journal of Chemical Physics 105, 9897-9911 (1996)
    B. Nizamov, D. W. Setser, H. Wang, G. H. Peslherbe and W. L. Hase
  161. "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
  162. "A Direct Dynamics Simulation of the Lifetime of Trimethylene." Journal of the American Chemical Society 118, 9922-9931 (1996)
    C. Doubleday, Jr., K. Bolton, G. H. Peslherbe and W. L. Hase

  163. 1997
     
  164. "Temperature Dependencies 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
  165. "Linear Free Energy of Activation Relationship for Barrierless Association Reactions." Journal of the American Chemical Society 119, 5007-5012 (1997)
    P. de Sainte Claire, W. L. Hase, G. H. Peslherbe and H. Wang
  166. "Empirical Potential for Methyl-Radical Association with Diamond Surfaces." Physical Review B 56, 13543-13555 (1997)
    P. de Sainte Claire and W. L. Hase
  167. "Kinetics of F- + CH3Cl SN2 Nucleophilic Substitution." Journal of the American Chemical Society 119, 3093-3102 (1997)
    H. Wang and W. L. Hase
  168. "Quantum Dynamical Study of the Cl- + CH3Br SN2 Reaction." Journal of the Chemical Society, Faraday Transactions 93, 737-746 (1997)
    H. Wang, E. M. Goldfield and W. L. Hase
  169. "Surface Energy Transfer by Low Energy Polyatomic Ion Collisions." Nuclear Instruments and Methods in Physics Research B 125, 218-222 (1997)
    L. Hanley, H. Lim, D. G. Schultz, S. B. Wainhaus, P. de Sainte Claire and W. L. Hase
  170. "Simulations of Hydrocarbon Adsorption and Subsequent Water Penetration on an Aluminum Oxide Surface." Journal of Chemical Physics 106, 7331-7342 (1997)
    P. de Sainte Claire, K. C. Hass, W. F. Schneider and W. L. Hase
  171. "Direct Dynamics Study of the Stereomutation of Cyclopropane." Journal of the American Chemical Society 119, 5251-5252 (1997)
    C. Doubleday, Jr., K. Bolton and W. L. Hase
  172. "Isomerisation of Deuterated Cyclopropanes - The Possibility for Stereochemical Control." Berichte der Bunsengesellschaft für Physikalische Chemie 101, 414-422 (1997)
    K. Bolton, W. L. Hase and C. Doubleday, Jr.
  173. "Lyapunov Exponents for the Intramolecular Motion of the Cl----CH3Br Complex." International Journal of Mass Spectrometry and Ion Processes 167-168, 573-585 (1997)
    H. Wang and W. L. Hase
  174. "Classical Dynamics Simulations of SiMe3+ Ion-Surface Scattering." Journal of Chemical Physics 106, 10337-10348 (1997)
    D. G. Schultz, S. B. Weinhaus, L. Hanley, P. de Sainte Claire and W. L. Hase
  175. "Energy Transfer in Rare Gas Collisions with Self-Assembled Monolayers." Journal of Chemical Physics 107, 9677-9686 (1997)
    S. B. M. Bosio and W. L. Hase

  176. 1998
     
  177. "Role of the Surface Site in the Kinetics of H-Atom Association with Diamond Surfaces." Journal of Physical Chemistry B 102, 382-386 (1998)
    P. de Sainte Claire, W. L. Hase and K. Song
  178. "Simulations of Energy Transfer in Cr(CO)6+ Surface-Induced Dissociation." International Journal of Mass Spectrometry and Ion Processes 174, 1-9 (1998)
    S. B. M. Bosio and W. L. Hase
  179. "The Role of State Specificity in Temperature- and Pressure-Dependent Unimolecular Rate Constants for HO2 H + O2 Dissociation." Journal of Physical Chemistry A 102, 1292-1296 (1998)
    K. Song and W. L. Hase
  180. "Direct Dynamics Quasiclassical Trajectory Study of the Thermal Stereomutation of Cyclopropane." Journal of Physical Chemistry A 102, 3648-3658 (1998)
    C. Doubleday, Jr., K. Bolton and W. L. Hase
  181. "Ab Initio Study of the Interaction of Water with Cluster Models of the Aluminum Terminated (0001) a-Aluminum Oxide Surface." Journal of Physical Chemistry B 102, 6539-6548 (1998)
    J. M. Wittbrodt, W. L. Hase and H. B. Schlegel
  182. "A Direct Dynamics Study of the F + C2H4 C2H3F + H Product Energy Distributions." Chemical Physics Letters 288, 621-627 (1998)
    K. Bolton, W. L. Hase, H. B. Schlegel and K. Song
  183. "Trajectory Studies of SN2 Nucleophilic Substitution. 6. Translational Activation of the Cl- + CH3Cl Reaction." Journal of Physical Chemistry A 102, 6208-6214 (1998)
    D. J. Mann and W. L. Hase
  184. "Trajectory Studies of SN2 Nucleophilic Substitution. 7. F- + CH3Cl FCH3 + Cl-." Journal of Physical Chemistry A 102, 9819-9828 (1998)
    T. Su, H. Wang and W. L. Hase

  185. 1999
     
  186. "A QM/MM Direct Dynamics Trajectory Investigation of Trimethylene Decomposition in an Argon Bath." Journal of Physical Chemistry B 103, 3691-3698 (1999)
    K. Bolton, W. L. Hase and C. Doubleday, Jr.
  187. "Fitting Classical Microcanonical Unimolecular Rate Constants to a Modified RRK Expression: Anharmonic and Variational Effects." Journal of Chemical Physics 110, 6198-6207 (1999)
    K. Song and W. L. Hase
  188. "Comparison of Explicit and United Atom Models for Alkane Chains Physisorbed on α-Al2O3 (0001)." Journal of Physical Chemistry B 103, 3885-3895 (1999)
    K. Bolton, S. B. M. Bosio, W. L. Hase, W. F. Schneider and K. C. Hass
  189. "An Ab Initio Quasi-Classical Direct Dynamics Investigation of the F + C2H4 C2H3F + H Product Energy Distributions." Physical Chemistry Chemical Physics 1, 999-1011 (1999)
    K. Bolton, H. B. Schlegel, W. L. Hase and K. Song
  190. "Collisional Activation of Small Peptides." Journal of Physical Chemistry A 103, 3981-3990 (1999)
    O. Meroueh and W. L. Hase
  191. "Ab Initio Direct Dynamics Trajectory Study of the Cl- + CH3Cl SN2 Reaction at High Reagent Translational Energy." Journal of the American Chemical Society 121, 7124-7129 (1999)
    G. Li and W. L. Hase
  192. "Ab Initio Classical Trajectories on the Born-Oppenheimer Surface: Hessian-Based Integrators Using Fifth-Order Polynomial and Rational Function Fits." Journal of Chemical Physics 111, 3800-3805 (1999)
    J. M. Millam, V. Bakken, W. Chen, W. L. Hase and H. B. Schlegel

  193. 2000
     
  194. "Computer Simulation of Sliding Hydroxylated Alumina Surfaces." Tribology Letters 7, 153-159 (2000)
    D. J. Mann and W. L. Hase
  195. "Molecular Dynamics Simulations of the Structures of Alkane/Hydroxylated a-Al2O3 (0001) Interfaces." Journal of Physical Chemistry B 104, 2692-2701 (2000)
    R. Y. Jin, K. Song and W. L. Hase
  196. "Structures, Energies, and Electrostatics for Methane Complexed with Alumina Clusters." Journal of Physical Chemistry A 104, 4920-4927 (2000)
    E. F. Sawilowsky, O. Meroueh, H. B. Schlegel and W. L. Hase
  197. "Parallel Molecular Dynamics Simulations of Alkane/Hydroxylated a-Aluminum Oxide Interfaces." Computer Physics Communications 128, 210-218 (2000)
    S. Roy, R. Y. Jin, V. Chaudhary and W. L. Hase
  198. "Origin of the Boltzmann Translational Energy Distribution in the Scattering of Hyperthermal Ne Atoms off a Self-Assembled Monolayer." Physical Chemistry Chemical Physics 2, 901-910 (2000)
    T.-Y. Yan and W. L. Hase
  199. "Energy Transfer Pathways in the Collisional Activation of Peptides." International Journal of Mass Spectrometry 201, 233-244 (2000)
    O. Meroueh and W. L. Hase
  200. "A QM/MM Model for O(3P) Reaction with an Alkyl Thiolate Self-Assembled Monolayer." Journal of Molecular Structure 556, 43-57 (2000)
    G. Li, S. B. M. Bosio and W. L. Hase
  201. "Product Energy and Angular Momentum Partitioning in the Unimolecular Dissociation Of Aluminum Clusters." Journal of Physical Chemistry A 104, 10556-10564 (2000)
    G. H. Peslherbe and W. L. Hase
  202. "Identifying Trapping Desorption in Gas-Surface Scattering." Chemical Physics Letters 329, 84-91 (2000)
    T.-Y. Yan, W. L. Hase and J. R. Barker
  203. "Gas Phase Ion Chemistry: A Fruitful Playground for the Interplay Between Experiment and Theory." International Journal of Mass Spectrometry 201, ix-x (2000)
    W. L. Hase and W. Koch

  204. 2001
     
  205. "Dynamics of Ar + CH4/Ni{111} Collision-Induced Desorption." Journal of Chemical Physics 114, 535-544 (2001)
    L. Sun, P. de Sainte Claire, O. Meroueh and W. L. Hase
  206. "Effect of Surface Stiffness on the Friction of Sliding Model Hydroxylated a-Alumina Surfaces." Journal of Physical Chemistry B 105, 12032-12045 (2001)
    D. J. Mann and W. L. Hase
  207. "A Hamiltonian with a Subset of Normal Modes for Studying Mode-Specific Energy Transfer in Intermolecular Collisions." Journal of Physical Chemistry A 105, 2617-2625 (2001)
    T.-Y. Yan and W. L. Hase
  208. "Effect of Surface Stiffness on the Efficiency of Surface-Induced Dissociation." Physical Chemistry Chemical Physics 3, 2306-2314 (2001)
    O. Meroueh and W. L. Hase
  209. "Anharmonic Semiclassical Variational Transition-State Theory Rate Constant Model for H-Atom Association with Different Sites on the Diamond {111} Surface." Journal of Physical Chemistry A 105, 2453-2457 (2001)
    K. Song and W. L. Hase
  210. "Trajectory Studies of SN2 Nucleophilic Substitution. 8. Central Barrier Dynamics for Gas Phase Cl- + CH3Cl." Journal of the American Chemical Society 123, 5753-5756 (2001)
    L. Sun, W. L. Hase and K. Song
  211. "Direct Dynamics Simulations of the Oxidation of a Single Wall Carbon Nanotube." Physical Chemistry Chemical Physics 3, 4376-4383 (2001)
    D. J. Mann and W. L. Hase

  212. 2002
     
  213. "Dynamics of the Biradical Mediating Vinylcyclopropane – Cyclopentene Rearrangement." Physical Chemistry Chemical Physics 4, 304-312 (2002)
    C. Doubleday, Jr., G. Li and W. L. Hase
  214. "Dynamics of Energy Transfer in Peptide-Surface Collisions." Journal of the American Chemical Society 124, 1524-1531 (2002)
    O. Meroueh and W. L. Hase
  215. "Ab Initio Direct Dynamics Study of Cyclopropyl Radical Ring-Opening." Journal of the American Chemical Society 124, 3208-3209 (2002)
    D. J. Mann and W. L. Hase
  216. "A SN2 Reaction that Avoids its Deep Potential Energy Minimum." Science 296, 875-878 (2002)
    L. Sun, K. Song and W. L. Hase
  217. "Temperature Gradients and Frictional Energy Dissipation in the Sliding of Hydroxylated α-Alumina Surfaces." Physical Chemistry Chemical Physics 4, 5377-5385 (2002)
    H. Xie, K. Song, D. J. Mann and W. L. Hase
  218. "Relationships between Mode Specific and Thermal Unimolecular Rate Constants for HOCl OH + Cl Dissociation." Journal of Physical Chemistry A 106, 8339-8344 (2002)
    K. Song, L. Sun, W. L. Hase, S. Y. Grebenshchikov and R. Schinke
  219. "Direct Dynamics Studies of CO-Assisted Carbon Nanotube Growth." Journal of Physical Chemistry B 106, 12418-12425 (2002)
    D. J. Mann, M. D. Halls and W. L. Hase
  220. "Direct Dynamics Simulations of Collision- and Surface-Induced Dissociation of N-Protonated Glycine. Shattering Fragmentation." Journal of Physical Chemistry A 106, 9983-9992 (2002)
    S. O. Meroueh, Y. Wang and W. L. Hase
  221. "Comparisons of Models for Simulating Energy Transfer in Ne-Atom Collisions with an Alkyl Thiolate Self-Assembled Monolayer." Journal of Physical Chemistry B 106, 8029-8037 (2002)
    T.-Y. Yan. and W. L. Hase

  222. 2003
     
  223. "Trajectory Studies of SN2 Nucleophilic Substitution. IX. Microscopic Reaction Pathways and Kinetics for Cl-+CH3Br." Journal of Chemical Physics 118, 2688 (2003)
    Y. Wang, W. L. Hase and H. Wang
  224. "Dynamics of Cr(CO)6+ Collisions with Hydrogenated Surfaces." Journal of Chemical Physics 118, 2893 (2003)
    K. Song, O. Meroueh and W. L. Hase
  225. "Direct Dynamics Study of Energy Transfer and Collision-Induced Dissociation: Effect of Impact Energy, Geometry, and Reactant Vibrational Modes in H2CO+-Ne Collisions." Journal of Chemical Physics 119, 3040-3050 (2003)
    J. Liu, K. Song, W. L. Hase and S. L. Anderson
  226. "Stationary Points for the OH- + CH3F CH3OH + F- Potential Energy Surface." International Journal of Mass Spectrometry 227, 315-325 (2003)
    L. Sun, K. Song, W. L. Hase, M. Sena and J. Riveros
  227. "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) (Charles Parmenter Festschrift)
    T.-Y. Yan, N. Isa, K. D. Gibson, S. J. Sibener and W. L. Hase
  228. "Efficiency of Energy Transfer in Protonated Diglycine and Dialanine SID: Effects of Collision Angle, Peptide Ion Size, and Intramolecular Potential." International Journal of Mass Spectrometry 230, 57-64 (2003)
    J. Wang, S. O. Meroueh, Y. Wang and W. L. Hase
  229. "Guest Editors' Introduction: Computational Chemistry." Computing in Science and Engineering 5, 12-13 (2003)
    W. L. Hase and G. E. Scuseria
  230. "Direct Dynamics Study of N-Protonated Diglycine Surface-Induced Dissociation. Influence of Collision Energy." Journal of the American Society of Mass Spectrometry 14, 1402-1412 (2003)
    Y. Wang, W. L. Hase and K. Song

  231. 2004
     
  232. "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
  233. "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) (Tom Baer Festschrift)
    T.-Y. Yan, C. Doubleday and W L. Hase
  234. "Direct Dynamics Trajectory Study of Vibrational Effects: Can Polanyi Rules be Generalized to a Polyatomic System?" Journal of the American Chemical Society 126, 8602-8603 (2004)
    J. Liu, K. Song, W. L. Hase and S. L. Anderson
  235. "Ab Initio Direct Dynamics Trajectory Simulation of C2H5F C2H4 + HF Product Energy Partitioning." Journal of Chemical Physics 121, 8831-8845 (2004)
    L. Sun and W. L. Hase
  236. "Personal and Professional History of Tomas Baer." Journal of Physical Chemistry A 108, 9625-9626 (2004)
    W. L. Hase and R. E. Miller

  237. 2005
     
  238. "Effect of the Ar-Ni(s) Potential on the Cross Section for Ar + CH4/Ni{111} Collision-Induced Desorption and the Need for a More Accurate CH4/Ni{111} Potential." Journal of Chemical Physics 122, 044704/1-6 (2005)
    L. Sun, K. Petersen, Y. Alexeev, T. Windus, J. T. Kindt and W. L. Hase
  239. "Intermolecular Potential to Represent Collisions of Protonated Peptide Ions with Fluorinated Alkane Surfaces." Journal of Physical Chemistry B 109, 8320-8324 (2005) (George Flynn Festschrift)
    J. Wang and W. L. Hase
  240. "Nonequilibrium Energy Dissipation at the Interface of Sliding Model Hydroxylated α-Alumina Surfaces." Journal of Chemical Physics 122, 094713/1-12 (2005)
    O. A. Mazyar, H. Xie and W. L. Hase
  241. "Direct Dynamics Trajectory Study of the Reaction of Formaldehyde Cation with D2: Vibrational and Zero-Point Energy Effects on Quasiclassical Trajectories." Journal of Physical Chemistry A 109, 11376-11384 (2005) (Jack Simons Festschrift)
    J. Liu, K. Song, W. L. Hase and S. L. Anderson
  242. "Quasiclassical Dynamics Simulation of the Collision-Induced Dissociation of Cr(CO)6+ with Xe." Journal of Chemical Physics 123, 154311/1-9 (2005)
    E. Martínez-Núñez, A. Fernández-Ramos, S. A. Vázquez, J. M. C. Marques, M. Xue and W. L. Hase
  243. "Reaction Products with Internal Energy beyond the Kinematic Limit Result from Trajectories Far from the Minimum Energy Path: An Example of H + HBr H2 + Br." Journal of the American Chemical Society 127, 16368-16369 (2005)
    A. E. Pomerantz, J. P. Camden, A. Chiou, F. Ausfelder, N. Chawla, W. L. Hase and R. N. Zare

  244. 2006
     
  245. "Dynamics and Kinetics of Heat Transfer at the Interface of Model Diamond {111} Nanosurfaces." Journal of Physical Chemistry A 110, 526-536 (2006) (Don Truhlar Festschrift)
    O. A. Mazyar and W. L. Hase
  246. "Comparison of Levels of Electronic Structure Theory in Direct Dynamics Simulations of C2H5F HF + C2H4 Product Energy Partitioning." Journal of Physical Chemistry A 110, 1484-1490 (2006) (Bill Hase Festschrift)
    E. Dong, D. W. Setser, W. L. Hase and K. Song
  247. "Ab Initio and Analytic Intermolecular Potentials for Ar-CF4." Journal of Physical Chemistry A 110, 3174-3178 (2006) (Jürgen Troe Festschrift)
    G. Vayner, Y. Alexeev, J. Wang, T. Windus and W. L. Hase
  248. "Central Barrier Recrossing Dynamics of the Cl- + CD3Cl SN2 Reaction." THEOCHEM: Journal of Molecular Structure 771, 27-31 (2006)
    S. Cheon, K. Song and W. L. Hase
  249. "Use of a Single Trajectory to Study Product Energy Partitioning in Unimolecular Dissociation: Mass Effects for Halogenated Alkanes." Journal of Chemical Physics 124, 064313/1-9 (2006)
    L. Sun, K. Park, K. Song, D. W. Setser and W. L. Hase
  250. "Effect of Projectile Orientation and Surface Impact Site on the Efficiency of Projectile Excitation in Surface-Induced Dissociation: Protonated Diglycine Collisions with Diamond {111}." International Journal of Mass Spectrometry 249-250, 321-329 (2006) (Chava Lifshitz Special Issue)
    A. Rahaman, J. B. Zhou and W. L. Hase
  251. "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
  252. "Role of Projectile and Surface Temperatures in the Energy Transfer Dynamics of Protonated Peptide Ion Collisions with the Diamond {111} Surface." Journal of Physical Chemistry A 110, 8418-8422 (2006) (Chava Litshitz Festschrift)
    A. Rahaman, O. Collins, C. Scott, J. Wang and W. L. Hase
  253. "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
  254. "Molecular Dynamics Simulations of Nanoparticle Self-Assembly at a Liquid-Liquid Interface." Langmuir 22, 6385-6390 (2006)
    M. Luo, O. A. Mazyar, Q. Zhu, M. W. Vaughn, W. L. Hase and L. L. Dai
  255. "Ab Initio and Analytic Intermolecular Potentials for Ar-CH3OH." Physical Chemistry Chemical Physics 8, 4678-4684 (2006)
    U. S. Tasić, Y. Alexeev, G. Vayner, T. D. Crawford, T. Windus and W. L. Hase

  256. 2007
     
  257. "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
  258. "Regular Dynamics Associated with Heat Transfer at the Interface of Model Diamond {111} Nanosurfaces." Journal of Physical Chemistry C 111, 1754-1763 (2007)
    O. A. Mazyar, T.-Y. Yan, S. V. Addepalli and W. L. Hase
  259. "Direct Dynamics Simulations Using Hessian-Based Predictor-Corrector Integration Algorithms." Journal of Chemical Physics 126, 044105/1-11 (2007)
    U. Lourderaj, K. Song, T. L. Windus, Y. Zhuang and W. L. Hase
  260. "An Ab Initio Direct Dynamics Simulation of Protonated Glycine Surface-Induced Dissociation." International Journal of Mass Spectrometry 265, 326-336 (2007) (Jean Futrell Special Issue)
    K. Park, K. Song and W. L. Hase
  261. "A Direct Dynamics Trajectory Study of F- + CH3OOH Reactive Collisions Reveals a Major Non-IRC Reaction Path." Journal of the American Chemical Society 129, 9976-9985 (2007)
    J. G. López, G. Vayner, U. Lourderaj, S. V. Addepalli, S. Kato, W. A. de Jong, T. L. Windus and W. L. Hase
  262. "Representing and Selecting Vibrational Angular Momentum States for Quasiclassical Trajectory Chemical Dynamics Simulations." Journal of Physical Chemistry A 111, 10292-10301 (2007) (Bob Wyatt Festschrift)
    U. Lourderaj, E. Martínez-Núñez and W.L. Hase
  263. "Inelastic Scattering Dynamics of Ar from a Perfluorinated Self-Assembled Monolayer Surface." Journal of Physical Chemistry A 111, 12785-12794 (2007) (Giacinto Scoles Festchrift)
    S. A. Vásquez, J. R. Morris, A. Rahaman, O. A. Mazyar, G. Vayner, S. V. Addepalli, W. L. Hase and E. Martínez-Núñez

  264. 2008
     
  265. "A Grid-Based Cyber Infrastructure for High Performance Chemical Dynamics Simulations." Journal of Systemics, Cybernetics and Informatics, 6 (2007) (www.iiisci.org/Journal/SCI)
    P. Khadka, Y. Zhuang, U. Lourderaj and W. L. Hase
  266. "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
  267. "Imaging Nucleophilic Substitution Dynamics." Science 319, 183-186 (2008)
    J. Mikosch, S. Trippel, C. Eichhorn, R. Otto, U. Lourderaj, J. X. Zhang, W. L. Hase, M. Weidemüller and R. Wester
  268. "Size Effects on the Kinetics of Heat Transfer from a Nanoscale Diamond Particle to a Diamond Surface." Journal of Physical Chemistry C 112, 8564-8569 (2008)
    O. A. Mazyar, S. V. Addepalli and W. L. Hase
  269. "An Analytic Potential Energy Function to Model Protonated Peptide Soft-Landing Experiments. The CH3NH3+/CH4 Interaction." Physical Chemistry Chemical Physics 10, 4565-4572 (2008)
    B. Deb, W. Hu, K. Song and W. L. Hase
  270. "Chemical Dynamics Simulations of Energy Transfer in Collisions of Protonated Peptide-Ions with a Perfluorinated Alkylthiol Self-Assembled Monolayer Surface" Journal of Physical Chemistry C 112, 9377-9386 (2008)
    L. Yang, O. A. Mazyar, U. Lourderaj, J. Wang, M. T. Rodgers, E. Martínez-Núñez, S. V. Addepalli and W. L. Hase
  271. "Potential Energy Surface and Unimolecular Dynamics of Stretched n-Butane." Journal of Chemical Physics 129, 094701/1-10 (2008)
    U. Lourderaj, J. L. McAfee and W. L. Hase
  272. "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

  273. 2009
     
  274. "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) (George Schatz Festschrift)
    J. J. Nogueira, S. A. Vázquez, O. A. Mazyar, W. L. Hase, B. G. Perkins, Jr., D. J. Nesbitt, and E. Martínez-Núñez
  275. "Quantum Chemical Calculations of the Cl- + CH3I CH3Cl + I- Potential Energy Surface." Journal of Physical Chemistry A 113, 1976-1984 (2009) (Max Wolfsberg Festschrift)
    J. X. Zhang, U. Lourderaj, S V. Addepalli, W. A. de Jong and W. L. Hase
  276. "Cyclohexane Isomerization. Unimolecular Dynamics of the Twist-Boat Intermediate." Journal of Physical Chemistry A 113, 4570-4580 (2009) (George Schatz Festschrift)
    K. Kakhiani, U. Lourderaj, W. Hu, D. Birney and W. L. Hase
  277. "Importance of Shattering Fragmentation in the Surface-Induced Dissociation of Protonated Octaglycine." Journal of the American Society of Mass Spectrometry 20, 939-948 (2009) (Julia Laskin Special Issue)
    K. Park, B. Deb, K. Song and W. L. Hase
  278. "NH4+ + CH4 Gas Phase Collisions as a Possible Analogue to Protonated Peptide/Surface-Induced Dissociation." Journal of Physical Chemistry A 113, 7543-7547 (2009) (Benny Gerber Festschrift)
    G. L. Barnes and W. L. Hase
  279. "A Ubiquitous Tool for Education in Chemical Dynamics Simulations." Ubiquitous Learning: An International Journal 1, 57-62 (2009)
    Y. Zhuang, W. L. Hase, P.Khadka, U. Lourderaj and S. Baidya
  280. "Solvation of Dimethyl Succinate in a Sodium Hydroxide Aqueous Solution. A Computational Study." Journal of Physical Chemistry B 113, 6473-6477 (2009)
    X. Sun, T.-M. Chang, Y. Cao, S. Niwayama, W. L. Hase and L. X. Dang
  281. "Transition State Analysis: Bent Out of Shape." Nature Chemistry 1, 103-104 (2009)
    G. L. Barnes and W. L. Hase
  282. "Theoretical Investigation of Mechanisms for the Gas-Phase Unimolecular Decomposition of DMMP." Journal of Physical Chemistry A 113, 13762-13771 (2009)
    L. Yang, R. M. Shroll, J. X. Zhang, U. Lourderaj and W. L. Hase
  283. "O(3P) + C2H4 Potential Energy Surface: Study at the Multireference Level." Journal of Physical Chemistry A 113, 12663-12674 (2009)
    A. C. West, J. S. Kretchmer, B. Sellner, K. Park, W. L. Hase, H. Lischka and T. L. Windus
  284. "Energy Transfer, Unfolding, and Fragmentation Dynamics in Collisions of N-Protonated Octaglycine with an H-SAM Surface." Journal of the American Chemical Society 131, 17185-17193 (2009)
    G. L. Barnes and W. L. Hase
  285. "Protonated Urea Collision-Induced Dissociation. Comparison of Experiments and Chemical Dynamics Simulations." Journal of Physical Chemistry A 113, 13853-13862 (2009)
    R. Spezia, J.-Y. Salpin, M.-P. Gaigeot, W. L. Hase and K. Song
  286. "Kinematically Complete Chemical Reaction Dynamics." Journal of Physics: Conference Series 194, 012046 (2009)
    S. Trippel, M. Stei, R. Otto, P. Hlavenka, J. Mikosch, C. Eichhorn, U. Lourderaj, J. X. Zhang, W. L. Hase, M. Weidemüller and R. Wester

  287. 2010
     
  288. "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
  289. "Electronic Structure Theory Study of the F- + CH3I FCH3 + I- Potential Energy Surface." Journal of Physical Chemistry A 114, 9635-9643 (2010) (Schinke Festschrift)
    J. Zhang and W. L. Hase
  290. "Chemical Dynamics Simulations of CO2 in the Ground and First Excited Bend States Colliding with a Perfluorinated Self-Assembled Monolayer." Journal of Physical Chemistry C 114, 18455-18464 (2010)
    J. J. Nogueira, S. A. Vásquez, U. Lourderaj, W. L. Hase and E. Martínez-Núñez
  291. "Comparisons of Classical and Wigner Sampling of Transition State Energy Levels for Quasiclassical Trajectory Chemical Dynamics Simulations." Journal of Chemical Physics 133, 044313/1-9 (2010)
    L. Sun and W. L. Hase
  292. "Higher-Accuracy Schemes for Approximating the Hessian from Electronic Structure Calculations in Chemical Dynamics Simulations." Journal of Chemical Physics 133, 074101/1-10 (2010)
    H. Wu, M. Rahman, J. Wang, U. Lourderaj, W. L. Hase and Y. Zhuang
  293. "Singlet and Triplet Potential Energy Surfaces for the O2 + C2H4 Reaction." Journal of Chemical Physics 133, 184306/1-13 (2010)
    K. Park, A. West, E. Raheja, B. Sellner, H. Lischka, T. L. Windus and W. L. Hase
  294. "Tribute to the Research and Professional Career of Reinhard Schinke." Journal of Physical Chemistry A 114, 9589-9590 (2010) (Schinke Festschrift)
    W. L. Hase and J. Troe
  295. "F- + CH3I FCH3 + I- Reaction Dynamics. Nontraditional Atomistic Mechanisms and Formation of a Hydrogen-Bonded Complex." Journal of Physical Chemistry Letters 1, 2747-2752 (2010)
    J. Zhang, J. Mikosch, S. Trippel, R. Otto, M. Weidemüller, R. Wester and W. L. Hase

  296. 2011
     
  297. "Fragmentation and Reactivity in Collisions of Protonated Diglycine with Chemically Modified Perfluorinated Alkylthiolate-Self-Assembled Monolayer Surfaces." Journal of Chemical Physics 134, 094106/1-13 (2011)
    G. L. Barnes, K. Young, L. Yang and W. L. Hase
  298. "Algorithms for Sampling a Quantum Mechanical Microcanonical Ensemble of Harmonic Oscillators at Potential Minima and Conical Intersections." Journal of Physical Chemistry A 115, 6603-6609 (2011)
    K. Park, J. Engelkemier, M. Persico, P. Manikandan and W. L. Hase
  299. "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
  300. "A Model DMMP/TiO2(110) Intermolecular Potential Energy Function Developed from Ab Initio Calculations." Journal of Physical Chemistry C 115, 12403-12413 (2011)
    L. Yang, R. Taylor, W. A. de Jong and W. L. Hase
  301. "The Need for Enzymatic Steering in Abietic Acid Biosynthesis: Gas-Phase Chemical Dynamics Simulations of Carbocation Rearrangements on a Bifurcating Potential Energy Surface." Journal of the American Chemical Society 133, 8335-8343 (2011)
    M. R. Siebert, J. Zhang, S. V. Addepalli, D. J. Tantillo and W. L. Hase
  302. "Homoleptic Tris(Methoxydimethylsilyl)Silanides of the Alkaline Earth Metals: First Zwitterionic Silanides with Two Naked Silyl Anions." Chemical Communications 47, 11089-11091 (2011)
    B. Carlson, A. J. A. Aquino, L. J. Hope-Weeks, B. Whittlesey, B. NcNerney, W. L. Hase and C. Krempner
  303. "Collision Induced Dissociation of Protonated Urea with N2: Effects of Rotational Energy on Reactivity and Energy Transfer via Chemical Dynamics Simulations." International Journal of Mass Spectrometry 308, 289-298 (2011)
    Y. Jeanvoine, M.-P. Gaigeot, W. L. Hase, K. Song and R. Spezia
  304. "Use of Direct Dynamics Simulations to Determine Unimolecular Reaction Paths and Arrhenius Parameters for Large Molecules." Journal of Chemical Theory and Computation 7, 3478-3483 (2011)
    L. Yang, R. Sun and W. L. Hase

  305. 2012
     
  306. "Intermolecular Potentials for Simulations of Collisions of SiNCS+ and (CH3)2SiNCS+ Ions with Fluorinated Self-Assembled Monolayers." Chemical Physics 399, 193-204 (2012)
    J. J. Nogueria, A. Sánchez-Coronilla, J. M. C. Marques, W. L. Hase, E. Martínez-Núñez and S. A. Vázquez
  307. "O + C2H4 Potential Energy Surface: Excited States and Biradicals at the Multireference Level." Theoretical Chemistry Accounts 131, 1123-1131 (2012)
    A. C. West, J. D. Lynch, B. Sellner, H. Lischka, W. L. Hase and T. L. Windus
  308. "Direct Dynamics Determination of the Reaction Pathways for the Decomposition of the Cross-Linked Epoxy Resin Constituent CH3-NH-CH=CH-CH3." Computational and Theoretical Chemistry 990, 62-66 (2012)
    L. Yang, R. Sun and W. L. Hase
  309. "Comparisons of Classical Chemical Dynamics Simulations of the Unimolecular Decomposition of Classical and Quantum Microcanonical Ensembles." Journal of Chemical Physics 136, 184110/1-9 (2012)
    P. Manikandan and W. L. Hase
  310. "Scattering of High-Incident-Energy Kr and Xe from Ice: Evidence that a Major Channel Involves Penetration into the Bulk." Journal of Physical Chemistry C 116, 14264-14273 (2012)
    K. D. Gibson, D. R. Killelea, H. Yuan, J. S. Becker, S. Pratihar, P. Manikandan, S. C. Kohale, W. L. Hase and S. J. Sibener
  311. "Reaction Dynamics of Temperature-Variable Anion Water Clusters Studied with Crossed Beams and by Direct Dynamics." Faraday Discussions 157, 41-57 (2012)
    R. Otto, J. Xie, J. Brox, S. Trippel, M. Stei, T. Best, M. R. Siebert, W. L. Hase and R. Wester
  312. "Gas-Phase Chemical Dynamics Simulations on the Bifurcating Pathway of the Pimaradienyl Cation Rearrangement: Role of Enzymatic Steering in Abietic Acid Biosynthesis." Journal of Chemical Theory and Computation 8, 1212-1222 (2012)
    M. R. Siebert, P. Manikandan, R. Sun, D. J. Tantillo and W. L. Hase
  313. "Collision Induced Dissociation of Doubly-charged Ions: Coulomb Explosion vs. Neutral Loss in [Ca(urea)]2+ Gas Phase Unimolecular Reactivity via Chemical Dynamics Simulations." Physical Chemistry Chemical Physics 14, 11724-11736 (2012)
    R. Spezia, A. Cimas, M.-P. Gaigeot, J.-Y. Salpin, K. Song and W. L. Hase
  314. "Direct Dynamics Simulation of Dioxetane Formation and Decomposition via the Singlet ·O-O-CH2-CH2· Biradical: Non-RRKM Dynamics." Journal of Chemical Physics 137, 044305/1-11 (2012)
    R. Sun, K. Park, W. A. de Jong, H. Lischka, T. L. Windus and W. L. Hase
  315. "Potential Energy Surface for C2H4I2+· Dissociation Including Spin-Orbit Effects." Molecular Physics 110, 2599-2609 (2012) (Peter Taylor Special Issue)
    M. R. Siebert, A. J. A. Aquino, W. A. de Jong, G. Granucci and W. L. Hase
  316. "O + C2H4 Potential Energy Surface: Lowest-lying Singlet at the Multireference Level." Theoretical Chemistry Accounts 131, 1279 (2012)
    A. C. West, J. D. Lynch, B. Sellner, H. Lischka, W. L. Hase and T. L. Windus
  317. "Mechanism of Thiolate-Disulfide Exchange: Addition-Elimination or Effectively SN2? Effect of a Shallow Intermediate in Gas-Phase Direct Dynamics Simulations." Journal of Physical Chemistry A 116, 11492-11499 (2012)
    M. Paranjothy, M. R. Siebert, W. L. Hase and S. M. Bachrach
  318. "UV Absorption Spectrum of Alternating DNA duplexes. Analysis of Excitonic and Charge Transfer Interactions." Jourrnal of Physical Chemistry A 116, 11151-11160 (2012)
    F. Plasser, A. J. A. Aquino, W. L. Hase and H. Lischka
  319. "Strikingly Different Effects of Hydrogen Bonding on the Photodynamics of Individual Nucleobases in DNA: Comparison of Guanine and Cytosine." Journal of the American Chemical Society 134, 13662-13669 (2012)
    T. Zelený, M. Ruckenbauer, A. J.A. Aquino, T. Müller, F. Lankaš, T. Dršata, W. L. Hase, D. Nachtigallova and H. Lischka

  320. 2013
     
  321. "Indirect Dynamics in a Highly Exoergic Substitution Reaction." Journal of the American Chemical Society 135, 4250-4259 (2013)
    J. Mikosch, J. Zhang, S. Trippel, C. Eichhorn, R. Otto, R. Sun, W. A. de Jong, M. Weidemüller, W. L. Hase and R. Wester
  322. "Evaluating the Accuracy of Hessian Approximations for Direct Dynamics Simulations." Journal of Chemical Theory and Computation 9, 54-64 (2013)
    Y. Zhuang, M. R. Siebert, W. L. Hase, K. G. Kay and M. Ceotto
  323. "Accelerated Direct Semiclassical Molecular Dynamics Using a Compact Finite Difference Hessian Scheme." Journal of Chemical Physics 138, 054116/1-13 (2013)
    M. Ceotto, Y. Zhuang and W. L. Hase
  324. "Simulation Studies of the Cl- + CH3I SN2 Nucleophilic Substitution Reaction: Comparison with Ion Imaging Experiments." Journal of Chemical Physics 138, 114309/1-13 (2013)
    J. Zhang,U. Lourderaj, R. Sun, J. Mikosch, R. Wester and W. L. Hase
  325. "Chemical Dynamics Simulations of High Energy Xenon Atom Collisions with the {0001} Surface of Hexagonal Ice." Journal of Physical Chemistry C 117, 2183-2193 (2013)
    S. Pratihar, S. C. Kohale, L. Yang, P. Manikandan, K. D. Gibson, D. R. Killelea, H. Yuan, S. J. Sibener and W. L. Hase
  326. "Direct Dynamics Simulations of the Product Channels and Atomistic Mechanisms for the OH- + CH3I Reaction. Comparison with Experiment (Joel Bowman Festschrift)"Journal of Physical Chemistry A 117, 7162-7178 (2013)
    J. Xie, R. Sun, M. R. Siebert, R. Otto, R. Wester, and W. L. Hase
  327. "Models for Intrinsic Non-RRKM Unimolecular Dynamics. Decomposition of the SN2 Intermediate Cl- - CH3Br" Zeitschrift für Physikalische Chemie 227, 1361-1379 (2013)
    M. Paranjothy, R. Sun, A. K. Paul, and W. L. Hase
  328. "Comparison of Cluster, Slab, and Analytic Potential Models for the Dimethyl Methylphosponate (DMMP)/TiO2 (110) Intermolecular Interaction" Journal of Physical Chemistry C 117, 17613-17622 (2013)
    L. Yang, D. Tunega, L. Xu, N. Govind, R. Sun, R. Taylor, H. Lischka, W. A. DeJong, and W. L. Hase
  329. "Temperature Dependence of the OH- + CH¬3I Reaction Kinetics. Experimental and Simulation Studies, and Atomic-Level Dynamics" Journal of Physical Chemistry A 117, 14019-14027 (2013)
    J. Xie, S. Kohale, W. L. Hase, S. G. Ard, J. J. Melko, N. S. Shuman, and A. A. Viggiano
  330. "Ab Initio Modeling of Excitonic and Charge-Transfer States in Organic Semiconductors for High Performance Solar Cells: The PTB1/PCBM Low Band Gap System" Journal of the American Chemical Society 135, 18252-18255 (2013)
    I. Borges, Jr., A.A. J. Aquino, A. Köhn, R. Nieman, W. L. Hase, H. Lischka, and L. X. Chen
  331. "A Zwitterionic Carbanion Frustrated by Boranes Dihydrogen Cleavage with Weak Lewis Acids via an Inverse Frustrated Lewis Pair Approach" Journal of the American Chemical Society135, 16066-16069 (2013)
    H. Li, A. J. A. Aquino, D. B. Cordes, F. Hung-Low, W. L. Hase, and C. Krempner

  332. 2014
     
  333. "The VENUS/NWChem Software Package. Tight Coupling between Chemical Dynamics Simulations and Electronic Structure Theory" Computer Physics Communications 185, 1074-1080 (2014)
    U. Lourderaj, R. Sun, S. C. Kohale, G. L. Barnes, W. A. de Jong, T. L. Windus, and W. L. Hase
  334. "An Intermolecular Potential for Binding of Protonated Peptide Ions with Perfluorinated Hydrocarbon Surfaces" Journal of Physical Chemistry B 118, 5577-5588 (2014)
    S. Pratihar, S. Kohale, S. A. Vázquez, W. L. Hase
  335. "Understanding Energy Transfer in Gas-Surface Collisions from Gas-Phase Models" Journal of Physical Chemistry C118, 2609-2621 (2014)
    J. J. Nogueira, W. L. Hase, and E. Martínez-Núñez
  336. "Direct Dynamics Simulation of the Activation and Dissociation of 1,5-Dinitrobiuret (HDNB)" Journal of Physical Chemistry A118, 2228-2236 (2014)
    R. Sun, M. R. Siebert, L. Xu, S. D. Chambreau, G. L. Vaghjiani, H. Lischka, J. Liu, and W. L. Hase
  337. "Unraveling the Factors that Control Soft Landing of Small Silyl Ions on Fluorinated Self-Assembled Monolayers" Journal of Physical Chemistry C118, 10159 - 10169 (2014)
    J. J. Nogueira, Y. Wang, F. Martín, M. Alcamí, D. R. Glowacki, D. V. Shalashilin, E. Paci, W. L. Hase, E. Martínez-Núñez , and S. A. Vázquez
  338. "A Unified Model for Simulating Liquid and Gas Phase Intermolecular Energy Transfer: N2 + C6F6 Collisions" Journal of Chemical Physics140, 194103/1-11 (2014)
    A. K. Paul, S. C. Kohale, S. Pratihar, R. Sun, S. W. North, and W. L. Hase
  339. "Properties of Complexes Formed by Na+, Mg2+, and Fe2+ Binding with Benzene Molecules" Journal of Physical Chemistry A 118, 9500-9511 (2014)
    S. Kolakkandy, S. Pratihar, A. J. A. Aquino, H. Wang, and W. L. Hase
  340. "Dynamics of Energy Transfer and Soft-Landing in Collisions of Protonated Dialanine with Perfluorinated Self-Assembled Monolayer Surfaces" Physical Chemistry Chemical Physics 16, 23769-23778 (2014)
    S. Pratihar, D. G. Bhakta, S. C. Kohale, J. Laskin, and W. L. Hase

  341. 2015
     
  342. "Comparison of Direct Dynamics Simulations with Different Electronic Structure Methods. F- + CH3I with MP2 and DFT/B97-1" Physical Chemistry Chemical Physics 17, 2589-2597 (2015)
    R. Sun, C. J. Davda, J. Zhang, and W. L. Hase
  343. "Energy and Temperature Dependent Dissociation of the Na+(Benzne)1,2 Clusters.Importance of Anharmonicity" Journal of Chemical Physics 142, 044306/1-10 (2015)
    S. Kolakkandy, A. K. Paul, S. Pratihar, S. C. Kohale, G. L. Barnes, H. Wang and W. L. Hase
  344. "A Bath Model for N2 + C6F6 Gas-Phase Collisions. Details of the Intermolecular Energy Transfer Dynamics (Steve Sibener Festschrift)" Journal of Physical Chemistry C119, 14683-14691 (2015)
    A. K. Paul, S. C. Kohale, and W. L. Hase
  345. "Direct Dynamics Simulation of Dissociation of the [CH3--I--OH]- Ion-Molecule Complex" Journal of Physical Chemistry A119, 817-825 (2015)
    J. Xie, M. McClellan, R. Sun, S. C. Kohale, N. Govind, and W. L. Hase
  346. "Is There Hydrogen Bonding for Gas Phase SN2 Pre-Reaction Complexes?" International Journal of Mass Spectrometry 378, 14-19 (2015)
    J. Xie, J. Zhang, and W. L. Hase
  347. "The F- + CH3I = FCH3 + I- Entrance Channel Potential Energy Surface. Comparison of Electronic Structure Methods" International Journal of Mass Spectrometry 377, 222-227 (2015)
    R. Sun, J. Xie, J. Zhang, and W. L. Hase
  348. "Dynamics of Na+(Benzene) + Benzene Association and Ensuing Na+(Benzene)2 Dissociation (Argonne Festschrift)" Journal of Physical Chemistry A119, 7894-7904 (2015)
    S. Kolakkandy, A. K. Paul, and W. L. Hase
  349. "Chemical Dynamics Simulations of Benzene Dimer Dissociation" Journal of Physical Chemistry A119, 6631-6640 (2015)
    X. Ma, A. K. Paul, and W. L. Hase
  350. "Chemical Dynamics Simulations of the Monohydrated OH-(H2O) + CH3I Reaction. Atomic-Level Mechanisms and Comparison with Experiment" Journal of Chemical Physics 142, 244308/1-17 (2015)
    J. Xie, R. Otto, R. Wester, and W. L. Hase
  351. "Mechanistic Details of Energy Transfer and Soft Landing in ala2-H+ Collisions with a F-SAM Surface" Physical Chemistry Chemical Physics 17, 24576-24586 (2015)
    S. Pratihar, N. Kim, S. C. Kohale, and W. L. Hase
  352. "Determination of the Temperature-Dependent OH-(H2O) + CH3I Rate Constant by Experiment and Simulation" Zeitschrift für Physikalische Chemie 229, 1747-1763 (2015)
    J. Xie, M. J. Scott, W. L. Hase, P. M. Hierl, and A. A. Viggiano
  353. "Dynamics of the F- + CH3I = HF + CH2I- Proton Transfer Reaction" Journal of Physical Chemistry A119, 12517-12525 (2015)
    J. Zhang, J. Xie, and W. L. Hase

  354. 2016
     
  355. "Microsolvated F-(H2O) + CH3I SN2 Reaction Dynamics. An Insight into the Suppressed Formation of Solvated Products" Journal of Physical Chemistry Letters 7, 660-665 (2016)
    J. Zhang, L. Yang, J. Xie, and W. L. Hase
  356. "Zero Point Energy Constraint for Unimolecular Dissociation Reactions. Giving Trajectories Multiple Chances to Dissociate Correctly" Journal of Physical Chemistry A 120, 372-378 (2016)
    A. K. Paul and W. L. Hase
  357. "Post Transition State Dynamics in Gas Phase Reactivity: The Importance of Bifurcations and Rotational Activation" Journal of Chemical Theory and Computation 12, 974-982 (2016)
    A. Martín-Sómer, M. Yáñez, W. L. Hase, M.-P. Gaigeot, and R. Spezia




Journal Review Articles



  1. Variational Unimolecular Rate Theory
    Accounts of Chemical Research 16, 258-264 (1983)
    W. L. Hase
  2. Current Status of Transition-State Theory
    Journal of Physical Chemistry 87, 2664-2682 (1983)
    D. G. Truhlar, W. L. Hase and J. T. Hynes
  3. Unimolecular and Intramolecular Dynamics. Relationship to Potential Energy Surface Properties
    Journal of Physical Chemistry 90, 365-374 (1986)
    W. L. Hase
  4. Role of Angular Momentum in Statistical Unimolecular Rate Theory
    International Reviews in Physical Chemistry 10, 249-286 (1991)
    E. E. Aubanel, D. M. Wardlaw, L. Zhu and W. L. Hase
  5. Simulations of Gas-Phase Chemical Reactions: Applications to SN2 Nucleophilic Substitution
    Science 266, 998-1002, November 11 (1994)
    W. L. Hase
  6. Some Recent Advances and Remaining Questions Regarding Unimolecular Rate Theory
    Accounts of Chemical Research 31, 659-665 (1998)
    W. L. Hase
  7. Direct Dynamics Simulations
    Computing in Science and Engineering 5, 36-44 (2003)
    W. L. Hase, K. Song and M. Gordon
  8. Classical Trajectory Simulations of Post-Transition State Dynamics
    International Reviews in Physical Chemistry 27, 361- 403 (2008)
    U. Lourderaj, K. Park and W.L. Hase
  9. Theoretical and Computational Studies of Non-RRKM Unimolecular Dynamics
    Journal of Physical Chemistry A 113, 2236-2253 (2009)
    U. Lourderaj and W. L. Hase
  10. Chemical Dynamics Simulations of X- + CH3Y → XCH3 + Y- Gas-Phase SN2 Nucleophilic Substitution Reactions. Nonstatistical Dynamics and Nontraditional Reaction Mechanisms
    Journal of Physical Chemistry A 116, 3061-3080 (2012)
    P. Manikandan, J. Zhang and W. L. Hase
  11. Direct Chemical Dynamics Simulations: Coupling of Classical and Quasiclassical Trajectories with Electronic Structure Theory
    WIREs Computational Molecular Science 3, 296-316 (2013)
    M. Paranjothy, R. Sun, Y. Zhuang and W. L. Hase



Conference Proceedings



  1. Classical Trajectory Studies of Unimolecular Dynamics
    Proceedings of the 27th Annual Conference on Mass Spectrometry and Applied Topics, page 572 (1979)
    W. L. Hase
  2. Comment to paper by R. J. Buss, M. J. Coggiola and Y. T. Lee, Molecular Beam Studies of Unimolecular Reactions Cl, F + C2H3Br
    Faraday Discussions of the Chemical Society 67, 226 (1979)
    R. J. Wolf, C. S. Sloane and W. L. Hase
  3. Dynamics and Animations of Gas-Phase SN2 Nucleophilic Substitution
    Proceedings of the 42nd Annual Conference on Mass Spectrometry and Applied Topics, page 899 (1994)
    W. L. Hase and H. Wang
  4. Experiments with Parallelizing a Tribology Application
    Proceedings of the Workshop on High Performance Scientific and Engineering Computing with Applications, IEEE Computer Society Press, page 344-351 (2002)
    V. Chaudhary, W. L. Hase, H. Jiang, L. Sun and D. Thaker




Other Work



  1. A General RRKM Program, Quantum Chemistry Program Exchange-234, 1974
    W. L. Hase and D. L. Bunker
  2. Minicomputer Version of QCPE-234, Quantum Chemistry Program Exchange-291, 1975
    W. L. Hase, D. L. Bunker and M. Sullivan
  3. MERCURY: A General Monte Carlo Classical Trajectory Program, Quantum Chemistry Program Exchange-453, 1983
    W. L. Hase
  4. Academic Computing: A Strategic Plan, Prepared by Wayne State University Academic Computing Policy Committee, August 20, 1986
    W. L. Hase co-author
  5. A General RRKM Program, Quantum Chemistry Program Exchange-14, 644 (1994)
    L. Zhu and W. L. Hase
  6. VENUS96: A General Chemical Dynamics Computer Program, Quantum Chemistry Program Exchange-16, 671 (1996)
    W. L. Hase, R. J. Duchovic, X. Hu, A. Komornicki, K. F. Lim, D.-H. Lu, G. H. Peslherbe, K. N. Swamy, S. R. Vande Linde, A. Varandas, H. Wang and R. J. Wolf