TTU Home Chemistry and Biochemistry Home Publications
 
1.Books

2.Chapters

3.Research Articles

        Journals

        Journal Review Articles

        Conference Proceedings

4.Other Work

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1.Books

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

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


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2.Chapters
Authored

1. Dynamics of Unimolecular Reactions, a chapter in Modern Theoretical Chemistry, Vol. 2, ed., 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, ed., 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 (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 (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. 5, Chemistry and Physics of Gas-Phase Ions, edited by M. Gross and R. Capriolli, Elsevier Science, New York (xxxx), pp. xxx-xxx.
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 (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 (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. Siepman, and D. G. Truhlar, Wiley, New York (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 Unimolecular Kinetics, Comprehensive Chemical Kinetics, Vol. 39, edited by N.J.B. Green, Elsevier Science, Amsterdam, The Netherlands (xxxx), submitted.
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. xx, edited by D. Boyd and K. Lipkowitz, Wiley, New York, NY (xxxx), pp. xxx-xxx.
L. Sun and W. L. Hase

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3.Research Articles

JOURNALS

1. Comparison of Methylene Radical Insertion Reactions with the Si-H Bond of Methylsilane, Dimethylsilane, and Trimethylsilane Journal of Physical Chemistry 73, 4401-4403 (1969) W. L. Hase, W. G. Brieland and J. W. Simons
2. Kinetics of Chemically Activated Isobutane and Neopentane from the 4358-and 3660-Å Photolysis of Diazomethane with Propane and Isobutane Journal of Chemical Physics 52, 3911-3919 (1970) R. L. Johnson, W. L. Hase and J. W. Simons

3. 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

4. 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

5. 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, 47-59 (1971) W. L. Hase and J. W. Simons

6. Vibrational Deactivation of Singlet Methylene Chemical Physics Letters 12, 161-165 (1971) W. L. Hase, R. J. Phillips and J. W. Simons

7. 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

8. 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

9. 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

10. Theoretical Critical Configuration for Ethane Decomposition and Methyl Radical Recombination Journal of Chemical Physics 57, 730-733 (1972) W. L. Hase

11. Kinetics of Chemically Activated Ethane International Journal of Chemical Kinetics 5, 77-92 (1973) F. B. Growcock, W. L. Hase and J. W. Simons

12. Decomposition Kinetics of Chemically Activated Dimethylsilane and Ethylsilane Journal of the American Chemical Society 95, 3454-3459 (1973) F. B. Growcock, W. L. Hase and J. W. Simons

13. 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

14. RRKM 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

15. Classical Trajectory Study of the Unimolecular Decomposition of H-CºC-Cl, H-CºC-H and Cl-CºCl-Cl Journal of Chemical Physics 61, 4690-4699 (1974) W. L. Hase and D.-F. Feng

16. 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

17. 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

18. 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

19. 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

20. Trajectory Studies of Unimolecular Processes. II. Dynamics of Chloroacetylene Dissociation Journal of Chemical Physics 64, 651-655 (1976) W. L. Hase and Da-Fei Feng

21. Predissociation of Chloroacetylene Journal of Chemical Physics 64, 2256-2257 (1976) W. L. Hase and C. S. Sloane

22. 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

23. Ethyl Radical Potential Energy Surface Faraday Discussions of the Chemical Society 62, 210-221 (1977) C. S. Sloane and W. L. Hase

24. Efficiency of Intramolecular Vibrational Energy Redistribution in Model Systems: Chloroacetylene Ber. Bunsenges. Phys. Chem. 81, 207-209 (1977) W. L. Hase

25. 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

26. 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

27. Intramolecular Vibrational Energy Relaxation in Benzene Chemical Physics Letters 54, 73-76 (1978); Erratum: 58, 482 (1978) P. J. Nagy and W. L. Hase

28. Reply to Carr's Comments Journal of Chemical Physics 68, 4329-4331 (1978) W. L. Hase

29. 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

30. 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

31. 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

32. 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

33. Photochemistry of Phenylcyclopropane Journal of Photochemistry 11, 227-239 (1979) D. W. Thomas, R. J. Brudzynski, M. L. Robin and W. L. Hase

34. On the Relationship Between Unimolecular Lifetimes and Relative Translational Energy Distributions Chemical Physics Letters 67, 263-266 (1979) W. L. Hase

35. 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

36. 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

37. 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

38. Monte Carlo Sampling of a Microcanonical Ensemble of Classical Harmonic Oscillators Chemical Physics Letters 74, 284-286 (1980) W. L. Hase and D. G. Buckowski

39. 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

40. Dynamics of Ion Solvation. Li+ + H2O —> Li+(H2O)* Journal of Chemical Physics 75, 738-744 (1981) W. L. Hase and Da-Fei Feng

41. A Classical Trajectory Study of the F + C2H4 —> C3H4F —> H + C2H3F Reaction Dynamics Journal of Chemical Physics 75, 2807-2819 (1981) W. L. Hase and K. C. Bhalla

42. 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

43. 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

44. 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

45. 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

46. 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

47. 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

48. Search for Quasiperiodic Motion in Vibrationally excited Formaldehyde Formed by S1 —> So Internal Conversion Chemical Physics Letters 92, 371-378 (1982) K. N. Swamy and W. L. Hase

49. 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

50. 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

51. Classical Number and Density of States Journal of Chemical Education 60, 379-381 (1983) W. L. Hase

52. Dynamics of Ethyl Radical Decomposition. III. Effect of Chemical Activation Versus Microcanonical Sampling Journal of Physical Chemistry 87, 2754-2763 (1983) W. L. Hase, D. G. Buckowski and K. N. Swamy

53. 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

54. 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

55. 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

56. 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

57. 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

58. 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

59. 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

60. RRKM and Non-RRKM Behavior in Chemical Activation Studies Journal of Physical Chemistry 88, 6717-6720 (1984) R. A. Marcus, W. L. Hase and K. N. Swamy

61. The Heavy-Atom Effect in Intramolecular Vibrational Energy Transfer Journal of Chemical Physics 82, 123-133 (1985) K. N. Swamy and W. L. Hase

62. 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

63. 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

64. 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

65. On Nonexponential Unimolecular Dissociation of Molecules Prepared by Vibrational Overtone Excitation Chemical Physics Letters 116, 312-316 (1985) W. L. Hase

66. 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

67. 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

68. 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. Vande Linde, and W. L. Hase

69. 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

70. 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

71. 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

72. 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

73. A Potential Energy Function for The Hydroperoxyl Radical Journal of Physical Chemistry 91, 1596-1602 (1987) W. J. Lemon and W. L. Hase

74. 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

75. Thermal Rate Constant for H + CH3 —> CH4 Recombination. III. 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

76. Properties of Variational Transition States for Association Reactions Chemical Physics Letters 139, 389-394 (1987) W. L. Hase

77. 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

78. Classical Trajectory Calculation of the Benzene Overtone Spectra Journal of Physical Chemistry 92, 3217-3225 (1988) D.-h. Lu and W. L. Hase

79. 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

80. 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

81. 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

82. 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

83. Semiempirical Canonical Variational Transition State Theory Model for Association Reactions Chemical Physics Letters 156, 115-118 (1989) W. L. Hase and X. Hu

84. 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

85. 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

86. 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

87. 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

88. 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

89. 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

90. 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

91. 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

92. A Complete Multi-Dimensional 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

93. 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

94. 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

95. 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

96. 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

97. Dissociation and IVR Pathways for the CF3H(H2O)3 Cluster Journal of Cluster Science 1, 337-356 (1990) J. Tardiff, R. M. Deal, W. L. Hase and D.-h. Lu

98. 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

99. 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

100. Modification of the DHS Analytic Potential Energy Function for H + CH3 —> CH4. Comparison of CVTST, Trajectory and Experimental Association Rate Constants Journal of Chemical Physics 95, 8073-8082 (1991) X. Hu and W. L. Hase

101. 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

102. 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. Thiesen, H. B. Schlegel, W. L. Hase and E. W. Kaiser

103. Dynamics of Ion-Molecule Recombination. IV. A Study of Energy Transfer Pathways Journal of Chemical Physics 96, 8295-8306 (1992) W. L. Hase, C. L. Darling and L. Zhu

104. 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

105. 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

106. Effect of Solvation on the Dynamics of H + CH3 Association Zeitschrift für Physik D 25, 57-65 (1992) X. Hu and W. L. Hase

107. 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

108. 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

109. 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

110. An Analytic Hindered Rotor Model for Calculating Microcanonical Variational Unimolecular Rate Constants from Reaction Path Properties International Journal of Chemical Kinetics 26, 407-419 (1994) W. L. Hase and L. Zhu

111. 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

112. Comparison of Canonical Variational Transition State Theory (CVTST) 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

113. 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

114. 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

115. 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

116. 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

117. Trajectory Studies of SN2 Nucleophilic Substitution. IV. 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

118. 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

119. 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

120. 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

121. Quantum Mechanical Study of the Unimolecular Dissociation of HO2: A Rigorous Test of RRKM Theory Journal of Chemical Physics 102, 5867-5870 (1995) M. Stumpf, A. J. Dobbyn, H. -M. Keller, W. L. Hase and R. Schinke

122. 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

123. Statistical Rate Theory Calculations of the Cl- + CH3Br —> ClCH3 + Br- Rate Constant Versus Temperature, Kinetic Energy, and H(D) Isotopic Substitution Journal of the American Chemical Society 117, 9347-9356 (1995) H. Wang and W. L. Hase

124. 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

125. Unimolecular Processes in Weakly Bound Complexes: Correlated Product State Distributions Faraday Discussions of the Chemical Society 102, 323-338 (1995) L. Oudejans, R. E. Miller, and W. L. Hase

126. 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

127. 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

128. 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

129. Trajectory Studies of SN2 Nucleophilic Substitution. V. 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

130. 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

131. Comparison of Zero-Point Energy Constrained and Quantum Anharmonic RRKM and Phase Space Theory Rate Constants for Al3 Dissociation Journal of Chemical Physics 104, 9445-9460 (1996) G. H. Peslherbe and W. L. Hase

132. 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

133. Quasiclassical Trajectory Calculations for the OH(X2?) and OD(X2?) + HBr Reactions: Energy Partitioning and Rate Constants Journal of Chemical Physics 105, 9897-9911 (1996) B. Nisamov, D. W. Setser, H. Wang, G. H. Peslherbe, and W. L. Hase

134. 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

135. 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

136. Temperature Dependencies of the Rate Constants and Branching Ratios for the Reactions of Cl-(H2O)0-3 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

137. Linear Free Energy of Activation Relationship for 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

138. An Empirical Potential for Methyl Radical Association with Diamond Surfaces Physical Review B 56, 13543-13555 (1997) P. de Sainte Claire and W. L. Hase

139. Kinetics of F- + CH3Cl SN2 Nucleophilic Substitution Journal of the American Chemical Society 119, 3093-3102 (1997) H. Wang and W. L. Hase

140. 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

141. 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

142. 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

143. 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

144. Isomerization of Deuterated Cyclopropanes - The Possibility for Stereochemical Control Berichte der Bunsen-Gesellschaft für Physikalische Chemie 101, 414-422 (1997) K. Bolton, W. L. Hase, and C. Doubleday, Jr.

145. 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

146. Classical Dynamics Simulations of SiMe+3 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

147. 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

148. 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

149. 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

150. 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

151. 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

152. An 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

153. 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

154. 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

155. 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

156. 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.

157. 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

158. Comparison Between United and Explicit Atom Models for Simulating Alkane Chains Physisorbed on an Aluminum Terminated (0001) a-Aluminum Oxide Surface 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

159. A Quasiclassical Ab Initio 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

160. Collisional Activation of Small Peptides Journal of Physical Chemistry A 103, 3981-3990 (1999) O. Meroueh and W. L. Hase

161. 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

162. 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

163. Computer Simulation of Sliding Hydroxylated Alumina Surfaces Tribology Letters 7, 153-159 (2000) D. J. Mann and W. L. Hase

164. 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

165. Structures and Energies for Methane Complexed with Alumina Clusters Journal of Physical Chemistry A 104, 4920-4927 (2000) E. F. Sawilowsky, H. B. Schlegel, and W. L. Hase

166. 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

167. 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

168. Energy Transfer Pathways in the Collisional Activation of Peptides International Journal of Mass Spectrometry 201, 233-244 (2000) O. Meroueh and W. L. Hase

169. 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

170. Product Energy and Angular Momentum Partitioning in Aluminum Cluster Dissociation Journal of Physical Chemistry A 104, 10556-10564 (2000) G. H. Peslherbe and W. L. Hase

171. Identifying Trapping Desorption in Gas-Surface Scattering Chemical Physics Letters 329, 84-91 (2000) T.-Y. Yan, W. L. Hase, and J. R. Barker

172. 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

173. 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

174. Effect of Surface Stiffness on the Friction of Sliding a-Hydroxylated Alumina Surfaces Journal of Physical Chemistry B 105, 12032-12045 (2001) D. J. Mann and W. L. Hase

175. 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

176. 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

177. Anharmonic Semiclassical VTST 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

178. 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) K. Song, L. Sun, and W. L. Hase

179. 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

180. Dynamics of the Biradical Mediating Vinylcyclopropane – Cyclopentene Rearrangement Physical Chemistry Chemical Physics 4, 304-312 (2002) G. Li, W. L. Hase and C. Doubleday, Jr.

181. Dynamics of Energy Transfer in Peptide-Surface Collisions Journal of the American Chemical Society 124, 1524-1531 (2002) O. Meroueh and W. L. Hase

182. Ab Initio Direct Dynamics of Cyclopropyl Radical Ring Opening Journal of the American Chemical Society 124, 3208-3209 (2002) D. J. Mann and W. L. Hase

183. A SN2 Reaction that Avoids its Deep Potential Energy Minimum Science 296, 875-878 (2002) L. Sun, K. Song, and W. L. Hase

184. Temperature Gradients and Frictional Energy Dissipation in the Sliding of Hydroxylated a-Alumina Surfaces Physical Chemistry Chemical Physics 4, 5377-5385 (2002) H. Xie, K. Song, D. J. Mann, and W. L. Hase

185. Stationary Points for the OH- + CH3F®CH3OH + F- Potential Energy Surface International Journal of Mass Spectrometry, accepted L. Sun, K. Song, W. L. Hase, and J. Riveros

186. 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

187. Direct Dynamics Studies of CO Assisted Carbon Nanotube Growth Journal of Physical Chemistry B 106, xxxx-xxxx (2002) D. J. Mann, M. D. Halls, and W. L. Hase

188. Direct Dynamics Simulations of Collision- and Surface-Induced Dissociation of N-Protonated Glycine. Shattering Fragmentation Journal of Physical Chemistry A 106, 9983-9992 (2002) O. Meroueh, Y. Wang, and W. L. Hase

189. 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

190. Trajectory Studies of SN2 Nucleophilic Substitution. 9. Microscopic Reaction Pathways and Chemical Kinetics for Cl-+CH3Br Journal of Chemical Physics, xxx, xxxx-xxxx (2003) Y. Wang, W. L. Hase, and H. Wang

191. Dynamics of High Energy Cr(CO)6+ Collisions with Hydrogenated Surfaces Journal of Chemical Physics, xxx, xxxx-xxxx (2003) O. Meroueh, K. Song, and W. L. Hase

192. 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, submitted J. Liu, K. Song, W. L. Hase, and S. L. Anderson

193. Effect of C-Br Stretch Excitation on the Dynamics of the Cl- + CH3Br SN2 Nucleophilic Substitution Reaction To be submitted M. Dolgos, Y. Wang, and W. L. Hase

194. Role of Surface Intramolecular Dynamics in the Efficiency of Energy Transfer in Ne-Atom Collisions with a n-Hexylthiolate Self-Assembled Monolayer Journal of Chemical Physics, to be submitted T.-Y. Yan, W. L. Hase, N. S. Iso, K. A. Gibson, and S. J. Sibener

195. 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, to be submitted J. Wang, Y. Wang, S. O. Meroueh, and W. L. Hase

196. Effects of Applied Load and Sliding Velocity on Thermal Gradients and Energy Dissipation at the Interface of Sliding Hydroxylated a-Alumina Surfaces In preparation H. Xie and W. L. Hase

197. Ab Initio Direct Dynamics Simulation of the Exit-Channel Dynamics in C2H5 F —> C2H4 + HF Dissociation Journal of Chemical Physics, to be submitted L. Sun and W. L. Hase

198. Simulations of the Central Barrier Dynamics for the Cl- + CH3Cl SN2 Reaction. Quasiclassical and Wigner Sampling of Initial Conditions. In preparation L. Sun and W. L. Hase

199. Quasiclassical and Wigner Transition State Sampling in Direct Dynamics Simulations of Formaldehyde Dissociation In preparation L. Sun, X. Li, H. B. Schlegel, and W. L. Hase

200. Central Barrier Dynamics for the Cl- + C2H5Cl SN2 Reaction. A Link-Atom Model for QM/MM Direct Dynamics In preparation L. Sun and W. L. Hase

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JOURNAL REVIEW ARTICLES

1. Variational Unimolecular Rate Theory
Accounts of Chemical Research 16, 258-264 (1983) .
W. L. Hase
2. The 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. Computer Simulation of Gas-Phase Chemical Reactions: Applications to SN2 Nucleophilic Substitution
Science 226, 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


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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 in Parallelizing a Tribology Application
Proceedings of the Workshop on High Performance Scientific and Engineering Computing with Applications, IEEE Computer Society Press, pp.344-351 (2002)
V. Chaudhary, W. L. Hase, H. Jiang, L. Sun, and D. Thaker

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4.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

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