donald l. thompson: refereed publications new publicatio… · “empirical testing of the...

Donald L. Thompson: Refereed Publications 1. Lionel M. Raff, L. Stivers, Richard N. Porter, Donald L. Thompson, and

L. B. Sims, “Semiempirical VB Calculations of the (H2I2) Interaction Potential,” J. Chem. Phys. 52, 3449-3457 (1970). 2. Richard N. Porter, Donald L. Thompson, L. B. Sims, and Lionel M. Raff, “The Crucial Role of Dynamics Effects in the Hydrogen-Iodine Reactions,” J. Am. Chem. Soc. 92, 3208-3210 (1970). 3. Lionel M. Raff, L. B. Sims, Donald L. Thompson, and Richard N. Porter,

“Dynamic Effects in Exchange Reactions: Dependence of Thermal Rate Constants Upon Vibrational Excitation,”

J. Chem. Phys. 53, 1606-1607 (1970). 4. Donald L. Thompson, “On a Classical Trajectory Study of Energy Transfer in Some Atom-Diatomic Molecule Systems,” J. Chem. Phys. 56, 3570-3580 (1972). 5. Lionel M. Raff, Donald L. Thompson, L. B. Sims, and Richard N. Porter, “Dynamics of the Molecular and Atomic Mechanisms for the Hydrogen-Iodine Exchange Reaction,” J. Chem. Phys. 56, 5998-6027 (1972). 6. Donald L. Thompson, “Mechanisms for Hydrogen Halide Vibrational Self-Relaxation,” J. Chem. Phys. 57, 2589 (1972). 7. Donald L. Thompson, “Monte Carlo Trajectory Calculation of F-Atom Vibrational Relaxation of HF

and DF,” J. Chem. Phys. 57, 4164-4169 (1972). 8. Donald L. Thompson, “Monte Carlo Trajectory Calculation of the Rates of H- and D-Atom Vibrational Relaxation of HF and DF,” J. Chem. Phys. 57, 4170-4173 (1972).

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9. Richard N. Porter, L. B. Sims, Donald L. Thompson, and Lionel M. Raff, “Classical Dynamical Investigations of Reaction Mechanism in Three-Body Hydrogen-Halogen Systems,” J. Chem. Phys. 58, 2855-2869 (1973). 10. Henry H Suzukawa, Jr., Donald L. Thompson, V. B. Chang, and Max Wolfsberg, “Empirical Testing of the Suitability of a Nonrandom Integration Method for Classical Trajectory Calculations: Comparisons with Monte Carlo Techniques,” J. Chem. Phys. 59, 4000-4008 (1973). 11. Donald R. McLaughlin and Donald L. Thompson, “Ab Initio Dynamics: HeH+ + H2 → He + H (C3

+2v) Classical Trajectories Using a

Quantum Mechanical Potential-Energy Surface,” J. Chem. Phys. 59, 4393-4405 (1973). 12. Donald L. Thompson, “Comment on Monte Carlo Calculations of Reaction Rates and Energy Distributions Among Reaction Products. IV. F + HF(v) → HF(v′) + F and F + DF(v) → DF(v′) + F,” J. Chem. Phys. 60, 2200 (1974). 13. Donald L. Thompson, “Monte Carlo Classical Dynamical Study of the Cl + Cl2 and I + I2 Systems: Vibrational Relaxation and Atom-Exchange Reactions,” J. Chem. Phys. 60, 4557-4567 (1974). 14. John M. White and Donald L. Thompson, "Monte Carlo Classical Trajectory Study of Br + HBr and H + HBr: Effects of Reactant Vibration and Rotation on Reaction Rates and Energy Transfer," J. Chem. Phys. 61, 719-732 (1974). 15. H. Y. Su, John M. White, Lionel M. Raff, and Donald L. Thompson, "Abstraction Versus Exchange in the Reaction of H and DBr," J. Chem. Phys. 62, 1435-1443 (1975). 16. Richard N. Porter, Donald L. Thompson, Lionel M. Raff, and John M. White, "Comparison of the Combined Phase-Space/Trajectory and Quasiclassical Trajectory Methods in the Study of Reaction Dynamics: H + I2 and H + Br2, J. Chem. Phys. 62, 2429-2445 (1975). 17. Lionel M. Raff, Henry H Suzukawa, Jr., and Donald L. Thompson,

"Quasiclassical Trajectory Study of the Molecular Beam Kinetics of the Deuterium Atom-Hydrogen Halide Exchange Reactions,"

J. Chem. Phys. 62, 3743-3746 (1975).

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18. Donald L. Thompson, "On the Thermal Rate Coefficient and Activation Energy of the Exchange Reaction," J. Chem. Phys. 62, 4241-4242 (1975).

19. Donald L. Thompson and Donald R. McLaughlin, “A Quasiclassical Trajectory Study of the H2 + F2 Reactions,” J. Chem. Phys. 62, 4284-4299 (1975). 20. Donald L. Thompson, Henry H Suzukawa, Jr., and Lionel M. Raff, "A Paradox: The Thermal Rate Coefficient for the H + DCl → HCl + D Atom- Exchange Reaction," J. Chem. Phys. 62, 4727-4739 (1975). 21. Donald L. Thompson, Henry H Suzukawa, Jr., and Lionel M. Raff, "Reply to Heidner and Bott's Comments on 'A Paradox: The Thermal Rate Coefficient for the H + DCl → HCl + D Exchange Reaction'," J. Chem. Phys. 64, 2269 (1976). 22. Donald L. Thompson, "Quasiclassical Trajectory Studies of Reactive Energy Transfer,' Accounts of Chemical Research 9, 338-344 (1976). 23. Richard N. Porter and Donald L. Thompson, "The Bimolecular Thermal Rate Coefficient Calculated from Monte Carlo Integration over Relative Velocity and Orbital Angular Momentum," J. Chem. Phys. 65, 5023-5024 (1976). 24. Henry E. Bass, L. S. Kenton, and Donald L. Thompson, "Quasiclassical Trajectory Study of the Cl + HI → HCl + I Reaction, Chem. Phys. Lett. 44, 452-458 (1976). 25. Henry E. Bass and Donald L. Thompson,

"Vibrational Relaxation of C12 by HCl and DCl and Self-Relaxation of HCl and DCl: A Monte Carlo Quasiclassical Trajectory Study,"

J. Chem. Phys. 66, 2545-2553 (1977). 26. James C. Brown, Henry E. Bass, and Donald L. Thompson,

"Monte Carlo Quasiclassical Trajectory Study of Cl + HBr: Effect of Reactant Vibration on Reaction Rate and Product Energy,"

J. Phys. Chem. 81, 479-485 (1977).

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27. Donald L. Thompson and Henry H Suzukawa, Jr., "Potential-Energy Surfaces for Halogen Six-Center Reactions: Semiempirical Valence-Bond Predictions,"

J. Am. Chem. Soc. 99, 3614-3616 (1977). 28. Richard K. Preston, Donald L. Thompson, and Donald R. McLaughlin,

"A Theoretical Prediction of Vibrational Enhancement for Dissociative Charge Transfer in the HeH System," +

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J. Chem. Phys. 68, 13-21 (1978). 29. Henry H Suzukawa, Jr., Max Wolfsberg, and Donald L. Thompson,

"A Quasiclassical Trajectory Study of the Energy Transfer in CO2-Rare Gas Systems,"

J. Chem. Phys. 68, 455-472 (1978). 30. Donald L. Thompson, "On the Rate and Activation Energy of the Br + Br2 Atom-Exchange Reaction, " Chem. Phys. Lett. 55, 424-427 (1978). 31. John W. Brady, Jr., Jimmie D. Doll, and Donald L. Thompson,

"Velocity Dependence of Angular Distributions in Gas/Solid-Surface Collisions: Relationship to the Interaction Potential," J. Chem. Phys. 69, 3458-3461 (1978).

32. James C. Brown, Henry E. Bass, and Donald L. Thompson,

"A Quasiclassical Trajectory Study of the Four-Center Reactions: HBr + Cl2 and HBr + BrCl,"

J. Chem. Phys. 70, 2326-2334 (1979). 33. Donald R. McLaughlin and Donald L. Thompson,

"Ground- and Lower Excited-State Discrete Ab Initio Electronic Potential-Energy Surfaces for Doublet HeH , +

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J. Chem. Phys. 70, 2748-2769 (1979).

34. Susan B. Woodruff and Donald L. Thompson, "A Quasiclassical Study of Vibrational Predissociation of van der Waals Molecules: Collinear HeLI2(B3π),” J. Chem. Phys. 71, 376-380 (1979).

35. John W. Brady, Jimmie D. Doll, and Donald L. Thompson, "Cluster Dynamics: A Classical Trajectory Study of An + A → An+l,” J. Chem. Phys. 71, 2467-2472 (1979).

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36. John W. Brady, Jimmie D. Doll, and Donald L. Thompson, "A Classical Trajectory Study of Xenon Atom-Chlorine Dimer Collisions," J. Chem. Phys. 73, 292-296 (1980). 37. John W. Brady, Jimmie D. Doll, and Donald L. Thompson,

"Cluster Dynamics: Further Classical Trajectory Studies of A + An → A*n+l,” J. Chem. Phys. 73, 2767-2772 (1980).

38. John W. Brady, Jimmie D. Doll, and Donald L. Thompson,

"Cluster Dynamics: A Classical Trajectory Study of An+l → A + An,” J. Chem. Phys. 74, 1026-1028 (1981).

39. Donald L. Thompson, "Effect of Vibration on Rotational Energy Transfer. A Quasiclassical Trajectory Study of He + H2," J. Chem. Phys. 75, 1829-1834 (1981). 40. Donald L. Thompson, "Vibrational and Rotational Energy Transfer in Ar + HF, Chem. Phys. Lett. 84, 397-400 (1981). 41. Donald L. Thompson and Lionel M. Raff, "Quasiclassical Trajectory and Statistical Studies of Atom Exchange and Dissociation in Ar + Ar2, Ar + Ne2, and Ar + ArKr Collisions," J. Chem. Phys. 76, 301-310 (1982). 42. Donald L. Thompson, "Collisional Dissociation of Dimers by Monomers in Rare Gases,” J. Chem. Phys. 76, 1806-1811 (1982). 43. Donald L. Thompson,

"Vibrational and Rotational Relaxation in HCI in Collisions with Ar. Quasiclassical Trajectories on Model Potential-Energy Surfaces,"

J. Phys. Chem. 86, 630-637 (1982). (Simon H. Bauer Commemorative Issue) 44. Donald L. Thompson,

"A Monte Carlo Quasiclassical Trajectory Study of Energy Transfer in Ar + HF Collisions,"

J. Chem. Phys. 76, 5947-5967 (1982). 45. Donald L. Thompson,

"Vibrational-Rotational-Translational Energy Transfer in Ar + OH: Quasiclassical Trajectory State-to-State Cross Sections,"

J. Phys. Chem. 86, 2538-2549 (1982).

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46. Donald L. Thompson, "Trimer Formation, Atom-Exchange, and Dissociation in Argon Dimer Collisions, J. Chem. Phys. 77, 1269-1273 (1982).

47. Donald L. Thompson,

"Influence of Vibrational and Translational Energies on Energy Transfer in Ar + HCl (J = 0, 2, 6, and 12),"

J. Chem. Phys. 77, 1286-1294 (1982). 48. Raji Viswanathan, Lionel M. Raff, and Donald L. Thompson,

"Perturbation-Wavepacket Studies of Vibrational Predissociation in Collinear XLBC van der Waals Complexes: HeLI2(B3π),” J. Chem. Phys. 77, 3939-3945 (1982).

49. Lionel M. Raff and Donald L. Thompson,

"Mechanisms of Atom-Exchange Reactions in Rare Gas Atom-Diatom Collisions: Kr + NeAr, Ar + ArKr, Kr + Ar2, and Xe + Ar2, " J. Chem. Phys. 77, 6065-6075 (1982).

50. Donald L. Thompson, "Quasiclassical Trajectory State-to-State Cross Sections for Energy Transfer in Ar + OH(v = 9, J = 0, 4, and 8)," Chem. Phys. Lett. 92, 383-387 (1982). 51. Donald L. Thompson, Normand C. Blais, and Donald G. Truhlar,

"Rotational Energy Transfer in Collisions of Internally Excited Molecules. Effect of Initial Conditions and Potential Energy Surface,"

J. Chem. Phys. 78, 1335-1338 (1983). 52. Donald L. Thompson,

"Vibrational-Rotational Energy Transfer in Collisions of HF(v=4,J=20) with Rare Gases,"

J. Chem. Phys. 78, 1763-1766 (1983). 53. Lucia M. Babcock and Donald L. Thompson,

"Dynamics of Association and Decay. A Model Study of Cl- + Cl2 Using Quasiclassical Trajectories,"

*3Cl−→

←


"Theoretical Studies of van der Waals Dimer Depletion Mechanisms in Free Jet Expansions: The Ar2 + X (X = CO2, CO, N2) Systems,"

J. Chem. Phys. 79, 2857-2868 (1983).

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55. Lucia M. Babcock and Donald L. Thompson, "Dynamics of Ion-Induced-Dipole Capture: Effects of Mass and Collision Energy,” J. Chem. Phys. 79, 4193-4200 (1983).

56. Randy A. Turner, Lionel M. Raff, and Donald L. Thompson,

"Theoretical Studies of Tunnelling Processes in Three-Body Exchange Reactions of van der Waals Rare Gas Dimers,"

J. Chem. Phys. 80, 3189-3196 (1984). 57. Raji Viswanathan, Donald L. Thompson, and Lionel M. Raff,

"Theoretical Investigation of Elementary Processes in the Chemical Vapor Deposition of Silicon from Silane: Unimolecular Decomposition of SiH4,"

J. Chem. Phys. 80, 4230-4240 (1984). 58. Lionel M. Raff, Raji Viswanathan, and Donald L. Thompson,

"Unimolecular Dissociation of Methane: A Trajectory Study Using Metropolis Sampling,"


“Monte Carlo Transition-State Theory: XH4 → XH3 (X = C, Si),” J. Chem. Phys. 81, 828-832 (1984).

60. Raji Viswanathan, Lionel M. Raff, and Donald L. Thompson

“Monte Carlo Random Walk Calculations of Unimolecular Dissociation of Methane,”

J. Chem. Phys. 81, 3118-3121 (1984).

61. I. NoorBatcha, Lionel M. Raff, and Donald L. Thompson, "Classical Trajectory Study of Adsorption and Surface Diffusion of Si on Si(100)," J. Chem. Phys. 81, 3715-3721 (1984).

62. I. NoorBatcha, Lionel M. Raff, and Donald L. Thompson,

"Cage Effect in the Dissociation of van der Waals HeLI2(B3π) Complex: A Quasiclassical Trajectory Study," J. Chem. Phys. 81, 5658-5665 (1985).


"A Phenomenological Approach to the Calculation of the Diffusion Coefficient for Si on Si(lll) Using Classical Trajectories," J. Chem. Phys. 82, 1543-1550 (1985).

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64. Raji Viswanathan, Lionel M. Raff, and Donald L. Thompson, “Monte Carlo Transition-State Theory Study of Angular Momentum Effects on Unimolecular Dissociation of CH4 on the Duchovic-Hase-Schlegetl Ab Initio Surface,” J. Chem. Phys. 82, 3083-3087 (1985).

65. Raji Viswanathan, Donald L. Thompson, and Lionel M. Raff,

"A Valence-Bond Potential-Energy Surface for Silylene Dissociation," J. Phys. Chem. 89, 1428-1432 (1985).

66. Bobby G. Sumpter and Donald L. Thompson,

"Intramolecular Vibrational Energy Flow in Model Four-Atom Systems," J. Chem. Phys. 82, 4557-4565 (1985).

67. Robert E. Howard and Donald L. Thompson,

"Local Modes and Complex Formation in H + OH Collisions: Collinear Reactions," J. Chem. Phys. 82, 5428-5436 (1985).


“Monte Carlo Random Walk Study of Recombination and Desorption of Hydrogen on Si(111),” J. Chem. Phys. 83, 1382-1391 (1985).


"Effect of Lattice Potential on the Surface Diffusion of Si on Si(100)," J. Chem. Phys. 83, 6009-6011 (1985).

70. Craig Arnold, Nancy S. Gettys, Donald L. Thompson, and Lionel M. Raff,

"Theoretical Studies of Vibrationally Assisted Reactions of the O3⋅NO van der Waals Complex," J. Chem. Phys. 84, 3803-3813 (1986).

71. I. NoorBatcha, Lionel M. Raff, Donald L. Thompson, and Raji Viswanathan,

"Dynamics of Unimolecular Dissociation of Silylene," J. Chem. Phys. 84, 4341-4346 (1986).

72. David L. Martin, Donald L. Thompson, and Lionel M. Raff,

"Theoretical Studies of Termolecular Thermal Recombination of Silicon Atoms," J. Chem. Phys. 84, 4426-4428 (1986).

73. Robert E. Howard, Linda Mansker, and Donald L. Thompson,

"Cross Sections for Complex Formation in H + OH Collisions," Chem. Phys. Lett. 127, 398-401 (1986).

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74. Karen L. Bintz, Donald L. Thompson, and John W. Brady, "Classical Dynamics Study of Intramolecular Energy Flow in Benzene,” J. Chem. Phys. 85, 1848-1853 (1986).

75. Lionel M. Raff, I. NoorBatcha, and Donald L. Thompson,”

“Monte Carlo Variational Transition State Theory Study of Recombination and Desorption of Hydrogen on Si(111),” J. Chem. Phys. 85, 3081-3089 (1986).

76. Betsy M. Rice, Lionel M. Raff, and Donald L. Thompson,

"Quasiclassical Trajectory Study of the Unimolecular Dissociation of Ammonia," J. Chem. Phys. 85, 4392-4399 (1986).

77. Karen L. Bintz, Donald L. Thompson, and John W. Brady,

"Influence of Anharmonicity of "Bath" Modes on Intramolecular Energy Transfer from a Local Mode," Chem. Phys. Lett. 131, 398-402 (1986).

78. Betsy M. Rice, Lionel M. Raff, and Donald L. Thompson,

"The Dynamics of H2 scattering and Dissociative Chemisorption on a Si(111) Surface," J. Chem. Phys. 86, 1608-1615 (1987)


"Studies of the Intramolecular Dynamics of Model Polyatomic Molecules, " J. Chem. Phys. 86, 2805-2817 (1987).


"Reply to the 'Comment on: Silane Pyrolysis and the insertion of Silylene into Molecular Hydrogen," J. Chem. Phys. 86, 3058 (1987).


"Intramolecular Vibrational Relaxation of CH Stretch Overtones in Dimethylnitramine," J. Chem. Phys. 86, 3301-3310 (1987).


"Theoretical Studies of Elementary Processes in the Chemical Vapor Deposition of Silicon from Silane," Proceedings of the 1987 ASME/JSME Thermal Engineering Joint Conference, Vol. I, edited by P. J. Marto and I. Tanasawa, 1987, pp. 603-611.

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83. Karen L. Bintz, Donald L. Thompson, and John W. Brady, "Intramolecular Vibrational Relaxation of CH Stretch Overtones in Benzene," J. Chem. Phys. 86, 4411-4417 (1987).

84. Jerry A. Darsey and Donald L. Thompson,

"Ab Initio Molecular Orbital Calculation of the HONO Torsional Potential," J. Phys. Chem. 91, 3168-3171 (1987).

85. Bobby G. Sumpter, Donald L. Thompson, and Don W. Noid,

"The Effect of Resonances on Collisional Energy Transfer," J. Chem. Phys. 87, 1012-1021 (1987).

86. Paras M. Agrawal, Lionel M. Raff, and Donald L. Thompson,

"Effect of the Lattice Model on the Dynamics of Dissociative Chemisorption of H2 on a Si(111) Surface," Surface Science 188, 402-420 (1987).


"Intramolecular Dynamics of Overtone-Induced Isomerization of Methyl Isocyanide," J. Chem. Phys. 87, 5809-5819 (1987).

88. Yuhua Guan, Gillian C. Lynch, and Donald L. Thompson,

"Mode Specificity in the Cis-Trans Isomerization of HONO," J. Chem. Phys. 87, 6957-6966 (1987).

89. Huadong Gai, Donald L. Thompson, and Lionel M. Raff,

“Trajectory Study of the Formation and Decay of Silicon Trimer Complexes in Monomer-Dimer Collisions,” J. Chem. Phys. 88, 156-162 (1988).

90. Paras M. Agrawal, Donald L. Thompson, and Lionel M. Raff,

“Computational Studies of Heterogeneous Reactions of SiH2 on Si(111) Surface System,” Surface Science 195, 283-306 (1988).

91. Yuhua Guan and Donald L. Thompson, “Relaxation of Excited Normal Modes in Benzene,” J. Chem. Phys. 88, 2355-2360 (1988). 92. Betsy M. Rice, Lionel M. Raff, and Donald L. Thompson, “Dynamics of Adsorption/Scattering of Atomic Hydrogen on Partially Covered Si(111) Surfaces,” Surface Science 198, 360-399 (1988).

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93. Jerry A. Darsey and Donald L. Thompson, “Ab Initio Molecular Orbital Calculation of the Methyl Nitrite Torsional

Potential,” Chem. Phys. Letters 145, 523-528 (1988). 94. Paras M. Agrawal, Donald L. Thompson, and Lionel M. Raff, “Computational Studies of SiH2 + SiH2 Recombination Reaction Dynamics on a Global Potential Surface Fitted to Ab Initio and Experimental Data,” J. Chem. Phys. 88, 5948-5962 (1988). 95. Bobby G. Sumpter and Donald L. Thompson, “Unimolecular Reaction Dynamics of Dimethylnitramine,” J. Phys. Chem. 88, 6889-6897 (1988). 96. Betsy M. Rice, Lionel M. Raff, and Donald L. Thompson, “Diffusion of H-Atoms on a Si(111) Surface with Partial Hydrogen Coverage: Monte Carlo Variational Transition-State Theory with Tunneling Correction,” J. Chem. Phys. 88, 7221-7131 (1988). 97. Paras M. Agrawal, Donald L. Thompson, and Lionel M. Raff, “Trajectory Studies of Unimolecular Reactions of Si2H4 and SiH2 on a Global Potential Surface Fitted to Ab Initio and Experimental Data,” J. Chem. Phys. 89, 741-750 (1988). 98. Nancy S. Gettys, Lionel M. Raff, and Donald L. Thompson, “Atom Exchange Reactions in Collisions of Noble Gas Atoms and Dimers,” J. Phys. Chem. 92, 5270-5272 (1988). 99. Turgay Uzer, Brian D. MacDonald, Yuhua Guan, and Donald L. Thompson, “Theoretical Studies of Mode-Specificity in the Dissociation of Overtone-Excited Hydrogen Peroxide,” Chem. Phys. Letters 152, 405-508 (1988). 100. Bobby G. Sumpter and Donald L. Thompson, “Influence of Rotation on the Intramolecular Dynamics of Hydrogen Peroxide,” Chem. Phys. Letters 153, 243-252 (1988). 101. Michael Jezercak, Paras M. Agrawal, Donald L. Thompson and Lionel M. Raff, “A Perturbation-Trajectory Method for the Study of Gas-Surface Collision Dynamics,” J. Chem. Phys. 90, 3363-3372 (1989).

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102. Huadong Gai, Donald L. Thompson, and George A. Fisk, “A Classical Trajectory Study of IVR and Unimolecular Decomposition in Methyl Hydroperoxide,”

J. Chem. Phys. 90, 7055-7063 (1989). 103. A. Preiskorn and Donald L. Thompson, “Cis-Trans Isomerization of Methyl Nitrite,” J. Chem Phys. 91, 2299-2307 (1989). 104. Paras M. Agrawal, Donald L. Thompson, and Lionel M. Raff, “Computational Studies of Heterogeneous Reactions of SiH2 on Reconstructed Si(111)-(7x7) and Si(111)-(1x1) Surfaces,” J. Chem. Phys. 91, 5021-5029 (1989). 105. Paras M. Agrawal, Donald L. Thompson, and Lionel M. Raff, “Variational Phase-Space Theory Studies of Silicon-Atom Diffusion on Reconstructed Si(111)-(7x7) Surfaces,” J. Chem. Phys. 91, 6463-6471 (1989). 106. Yuhua Guan and Donald L. Thompson, “Mode Specificity and the Influence of Rotation in Cis-Trans Isomerization and Dissociation in HONO,” Chem. Phys. 139, 147-161 (1989). 107. Yuhua Guan and Donald L. Thompson, “Relaxation of Excited CH Stretching Modes in Toluene,” J. Chem. Phys. 92, 313-319 (1990). 108. Merle E. Riley, Michael E. Cotrin, Dennis J. Diestler, Michael Jezercak, Paras M. Agrawal, Donald L. Thompson, and Lionel M. Raff, “Comment on: A Perturbation-Trajectory Method for the Study of Gas-Surface Collision Dynamics,” J. Chem. Phys. 92, 817 (1990). 109. Paras M. Agrawal, Donald L. Thompson, and Lionel M. Raff, “Unimolecular Dissociation Dynamics of Disilane,” J. Chem. Phys. 92, 1069-1082 (1990). 110. Huadong Gai and Donald L. Thompson, “NH and CH Stretch Overtone-Induced Nitrogen Inversion in Aziridine” Chem. Phys. Letters. 168, 119-125 (1990). 111. David L. Martin, Lionel M. Raff, and Donald L. Thompson, “Silicon Dimer Formation by Three-Body Recombination,” J. Chem. Phys. 92, 5311-5318 (1990).

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112. Harold W. Schranz, Lionel M. Raff, and Donald L. Thompson, “Correspondence of Canonical and Microcanonical Rate Constants Using Phase Space Theory for Simple Bond Fissions,” Chem. Phys. Letters 171, 68-76 (1990). 113. Thomas D. Sewell and Donald L. Thompson,

“Mode Specificity in the Unimolecular Dissociation of the 2-Chloroethyl Radical,”

J. Chem. Phys. 93, 4077-4093 (1990). 114. Ronald D. Kay, Lionel M. Raff, and Donald L. Thompson, “Trajectory Study of Si4 Formation and Decay of Exchange and Abstraction Reactions in Si + Si3 Collisions, J. Chem. Phys. 93, 6607-6619 (1990). 115. Betsy M. Rice and Donald L. Thompson, “Classical Dynamics Studies of Unimolecular Decomposition of Nitromethane,” J. Chem. Phys. 93, 7986-8000 (1990). 116. Harold W. Schranz, Lionel M. Raff, and Donald L. Thompson, “Statistical and Non-Statistical Effects in Bond Fission Reactions of SiH2 and Si2H6,” J. Chem. Phys. 94, 4219-4229 (1991). 117. Paras M. Agrawal, Donald L. Thompson, and Lionel M. Raff, “Comparison of Silicon-Atom Diffusion on the DAS and Binnig et al. Models of the Reconstructed Si(111)-(7x7) Surface,” J. Chem. Phys. 94, 6243-6249 (1991). 118. Harold W. Schranz, Lionel M. Raff, and Donald L. Thompson, “Intramolecular Energy Transfer and Mode-Specific Effects in Unimolecular Reactions of Disilane,” J. Chem. Phys. 94, 106-120 (1991). 119. Thomas D. Sewell and Donald L. Thompson, “Classical Dynamics Studies of Decomposition of RDX,” J. Phys. Chem. 95, 6228-6242 (1991). 120. Harold W. Schranz, Lionel M. Raff, and Donald L. Thompson, “Non-Statistical Effects in Bond Fission Reactions of 1,2-Difluoroethane,” Chem. Phys. Letters 182, 455-462 (1991).

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121. Alison J. Marks and Donald L. Thompson, “A Trajectory Surface-Hopping Study of Mode-Specificity in the Predissociation of N2O,” J. Chem. Phys. 95, 8056-8064 (1991). 122. Thomas D. Sewell, Harold W. Schranz, Donald L. Thompson, and Lionel M.

Raff, “Comparisons of Statistical and Non-Statistical Behavior for Bond Fission Reaction in 1,2-Difluoroethane, Disilane, and 2-Chloroethyl Radical,” J. Chem. Phys. 95, 8089-8107 (1991). 123. Karen L. Bintz and Donald L. Thompson, “Theoretical Investigation of the Vibrational Predissociation of N2O3,” Chem. Phys. Letters 197, 166-172 (1991). 124. Alison J. Marks and Donald L. Thompson, “A Phase-Space Theory and Monte Carlo Sampling Method for Studying Nonadiabatic Unimolecular Reactions,” J. Chem. Phys. 96, 1911-1918 (1992). 125. Yue Qin and Donald L. Thompson, “Classical Dynamics Study of HONO Using Constrained Trajectories,” J. Chem. Phys. 96, 1992-1999 (1992). 126. Eric P. Wallis and Donald L. Thompson, “Molecular Dynamics Simulations of Conformational Changes in Gas-Phase RDX,” Chem. Phys. Letters 189, 363-370 (1992). 127. Huadong Gai and Donald L. Thompson, “Collision-Induced Energy Transfer in p-Difluorobenzene by Light Atoms: A Wave Packet Scattering Calculations,” Chem. Phys. Letters 191, 441-447 (1992). 128. Thomas D. Sewell and Donald L. Thompson, “Semiclassical Demonstration of Mode Specificity in the Tunneling Splitting in a Model of the Malonaldehyde Molecule,” Chem. Phys. Letters 193, 347-354 (1992). 129. Thomas D. Sewell, Donald L. Thompson, J. Daniel Gezelter, and William H.

Miller, “Some Problems of Correcting the Zero-Point Energy Problem in Classical Trajectories of Polyatomic Molecules,” Chem. Phys. Letters 193, 512-517 (1992).

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130. Thomas D. Sewell, Donald L. Thompson, and R. D. Levine, “Mode Selectivity in the Classical Power Spectra of Highly Vibrationally Excited Molecules,” J. Phys. Chem. 96, 8006-8022 (1992). 131. Eric P. Wallis and Donald L. Thompson, “Quasiclassical Trajectory Study of Energy Transfer in HF + CO Collisions,” J. Chem. Phys. 97, 4929-4936 (1992). 132. James Peploski, Donald L. Thompson, and Lionel M. Raff, “Molecular Dynamics Studies of Elementary Surface Reactions of C2H2 and C2H in Low-Pressure Diamond-Film Formation,” J. Phys. Chem. 96, 8538-8544 (1992). 133. Karen L. Bintz, Donald L. Thompson, T. R. Gosnell, and P. Jeffery Hay, “Intramolecular and Dissociation Dynamics of the CF2Br Radical,” J. Chem. Phys. 97, 6432-6442 (1992). 134. Xiao Yan Chang, Thomas D. Sewell, Lionel M. Raff, and Donald L. Thompson,

“Power Spectra as a Diagnostic Tool in Probing Statistical\Nonstatistical Behavior in Unimolecular Reactions,”

J. Chem. Phys. 97, 7354-7361 (1992). 135. David K. Sahm and Donald L. Thompson, “Semiclassical Calculation of State-Selective Electronic Predissociation Rate Constants,” Chem. Phys. Letters 205, 241-247 (1993). 136. Xiao Yan Chang, Donald L. Thompson, and Lionel M. Raff, “Intramolecular Energy Transfer Rates Using Fourier Transform Methods,” Chem. Phys. Letters 206, 137-142 (1993). 137. Zhongzhi Yang, Yue Qin, and Donald L. Thompson, “Dynamic Potential Barrier Effects in Hydrogen Tunneling in Cis-Trans Isomerization,” Chem. Phys. Letters 206, 445-449 (1993). 138. Thomas D. Sewell, Candee C. Chambers, Donald L. Thompson, and

R. D. Levine, “Power Spectral Study of the Classical Vibrational Dynamics of RDX,” Chem. Phys. Letters 208, 125-134 (1993). 139. Eric P. Wallis and Donald L. Thompson, “Molecular Dynamics Simulations of Ring Inversion in RDX,” J. Chem. Phys. 99, 2661-2673 (1993).

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140. Xiao Yan Chang, Martin Perry, James Peploski, Donald L. Thompson, and Lionel M. Raff, “Theoretical Studies of Hydrogen-Abstraction Reactions from Diamond and Diamond-like Surfaces,” J. Chem. Phys. 99, 4748-4758 (1993). 141. David K. Sahm and Donald L. Thompson, “Unimolecular Rate Constants for the Predissociation of N2O: Surface-Hopping and Phase-Space Integral Evaluations,” Chem. Phys. Letters 210, 175-179 (1993). 142. Xiao Yan Chang, Donald L. Thompson, and Lionel M. Raff,

“Minimum-Energy Paths for Elementary Reactions in Low-Pressure Diamond-Film Formation,”

J. Phys. Chem. 97, 10112-10118 (1993). 143. Karen L. Bintz, Donald L. Thompson, K. L. Kompa, and R. D. Levine, “The Direct Overtone Pumping of Polyatomic Molecules,” Chem. Phys. Letters 215, 455-460 (1993). 144. Xiao Yan Chang, Donald L. Thompson, and Lionel M. Raff, “Hydrogen-Atom Migration on a Diamond (111) Surface,” J. Chem. Phys. 100, 1765-1766 (1994). 145. Candee C. Chambers and Donald L. Thompson, “Enhancement of Vibrational Mode Mixing Due to Isomerization Barrier Crossings,” Chem. Phys. Letters 218, 166-174 (1994). 146. Yue Qin and Donald L. Thompson, “Tunneling Effects in HONO Cis-Trans Isomerization,” J. Chem. Phys. 100, 6445-6457 (1994). 147. Xiao Yan Chang, Karen L. Bintz, Donald L. Thompson, and Lionel M. Raff, “Classical Intramolecular Energy Transfer Rates Using Fourier Transform Methods: Four-Atom Systems,” J. Phys. Chem. 98, 6317-6323 (1994). 148. Dan C. Sorescu, Donald L. Thompson, and Lionel M. Raff, “Diffusion of Hydrogen Atoms on a Si(111)-(7x7) Reconstructed Surface: Monte Carlo Variational Phase-Space Theory,” J. Chem. Phys. 101, 1638-1647 (1994).

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149. Yin Guo, Thomas D. Sewell, and Donald L. Thompson, “A Full-Dimensional Semiclassical Calculation of Vibrational Mode Selectivity in the Tunneling Splitting in a Planar Model of Malonaldehyde,”

Chem. Phys. Letters 224, 470-475 (1994). 150. Dan C. Sorescu, Donald L. Thompson, and Lionel M. Raff, “Statistical Effects in the Skeletal Inversion of Bicyclo[2.1.0]pentane,” J. Chem. Phys. 101, 3729-3741 (1994). 151. Paras M. Agrawal, Donald L. Thompson, and Lionel M. Raff, “Theoretical Investigation of Nonstatistical Dynamics, Energy Transfer and Intramolecular Vibrational Relaxation in Isomerization Reactions of Matrix- Isolated HONO/Xe,” J. Chem. Phys. 101, 9937-9945 (1994). 152. Betsy M. Rice, George F. Adams, Michael Page, and Donald L. Thompson, “Classical Dynamics Simulations of Unimolecular Decomposition of CH2NNO2: HONO Elimination vs. N-N Bond Scission,” J. Phys. Chem. 99, 5016-5028 (1995). 153. Paras M. Agrawal, Donald L. Thompson, and Lionel M. Raff, “Theoretical Studies of the Effects of Matrix Composition, Lattice Temperature and Isotopic Substitution on Isomerization Reactions of Matrix-Isolated HONO/Ar,” J. Chem. Phys. 102, 7000-7005 (1995). 154. Dan C. Sorescu, Donald L. Thompson, and Lionel M. Raff, “Molecular Dynamics Studies of the Thermal Decomposition of 2,3-Diazabicyclo(2.2.1)hept-2-ene,” J. Chem. Phys. 102, 7910-7924 (1995). 155. Betsy M. Rice, John Grosh, and Donald L. Thompson, “Vibrational Mode Selectivity in the Unimolecular Decomposition of CH2NNO2,” J. Chem. Phys. 102, 8790-8799 (1995). 156. Dan C. Sorescu, Donald L. Thompson, and Lionel M. Raff, “Statistical Effects in the Thermal Deazetization Reaction of 2,3-Diazabicyclo(2.2.1)hept-2-ene,” J. Chem. Phys 103, 5387-5393 (1995). 157. Candee C. Chambers and Donald L. Thompson, “Further Studies of the Classical Dynamics of the Unimolecular Dissociation of RDX,” J. Phys. Chem. 99, 15881-15889 (1995).

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158. Thomas D. Sewell, Yin Guo, and Donald L. Thompson, “Semiclassical Calculations of Tunneling Splitting in Malonaldehyde,” J. Chem. Phys. 103, 8557-8565 (1995). 159. Yin Guo and Donald L. Thompson, “Molecular Dynamics and Simple Transition-State Theory Predictions of Rates of Atomic Diffusion in Rare Gas Matrices,” J. Chem. Phys. 103, 9024-9029 (1995). 160. Yin Guo, Thomas D. Sewell, and Donald L. Thompson, “Analysis of the Zero-Point Energy Problem in Classical Trajectories,” J. Chem. Phys. 104, 576-582 (1996). 161. Yin Guo, Yue Qin, Dan C. Sorescu, and Donald L. Thompson, “Multidimensional Semiclassical Tunneling Between Asymmetric Wells via Two Channels,” J. Chem. Phys. 104, 4041-4048 (1996). 162. Yin Guo and Donald L. Thompson,

“A Multi-Dimensional Semiclassical Approach for Coupled-Coordinate Tunneling: Level Splitting in α-Methyl-β-hydroxyacrolein,”

J. Chem. Phys. 105, 1070-1073 (1996). 163. Dmitrii V. Shalashilin and Donald L. Thompson,

“Intrinsic Non-RRK Behavior: Classical Trajectory, Statistical Theory, and Diffusional Theory Study of the Unimolecular Dissociation of Dimethylnitramine,” J. Chem. Phys. 105, 1833-1845 (1996).

164. Paras M. Agrawal, Dan C. Sorescu, Ronald D. Kay, Donald L. Thompson, Lionel M. Raff, Brian J. Conrey, and A. Keith Jameson, “Spectral Line Shapes in Systems Undergoing Continuous Frequency Modulation,” J. Chem. Phys. 105, 2686-2700 (1996). 165. Yin Guo and Donald L. Thompson

“A Semiclassical Method for Treating Tunneling in Multidimensional Collisions,”

J. Chem. Phys. 105, 7480-7484 (1996). 166. Dan C. Sorescu, Teressa R. L. Sutton, Donald L. Thompson, David Beardall, and Charles A Wight, “Theoretical and Experimental Studies of the Structure and Vibrational Spectra of NTO,” J. Mol. Struct. 384, 87-99 (1996).

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167. Dmitrii V. Shalashilin and Donald L. Thompson, “Monte Carlo Variational Transition-State Theory Study of the Unimolecular Dissociation of RDX,”

J. Phys. Chem. A 101, 961-966 (1997). 168. Dan C. Sorescu, Betsy M. Rice, and Donald L. Thompson, “Intermolecular Potential for Cyclotrimethylene-trinitramine (RDX) Crystal: A Crystal Packing, Monte Carlo and Molecular Dynamics Study,” J. Phys. Chem. B 101, 798-808 (1997). 169. Dan C. Sorescu and Donald L. Thompson, “Crystal Packing and Molecular Dynamics Studies of the 5-Nitro-2,4-dihydro-3H- 1,2,4-triazol-3-one (NTO) Crystal,” J. Phys. Chem. B 101, 3605-3613 (1997). 170. Yin Guo, Shenmin Li, and Donald L. Thompson, “Initial Conditions and Paths in Semiclassical Tunneling,” J. Chem. Phys. 107, 2853-2858 (1997). 171. Dmitrii V. Shalashilin and Donald L. Thompson, “Method for Predicting Unimolecular Rate Coefficients for Intrinsic Non-RRK Reactions,”

J. Chem. Phys. 107, 6204-6212 (1997). 172. Dan C. Sorescu, Betsy M. Rice, and Donald L. Thompson, “Molecular Packing and NPT-Molecular Dynamics Investigation of the Transferability of the RDX Intermolecular Potential to 2,4,6,8,10,12- Hexanitrohexaazaisowurtzitane (HNIW),” J. Phys. Chem. B 102, 948-952 (1998). 173. Yin Guo, Thomas D. Sewell, and Donald L. Thompson, “Semiclassical Calculations of Tunneling Splitting in Tropolone,” J. Phys. Chem. A 102, 5040-5048 (1998). 174. Dan C. Sorescu, Betsy M. Rice, and Donald L. Thompson,

“Isothermal-Isobaric Molecular Dynamics Simulations of 1,3,5,7-Tetranitro-1,3,5,7-Tetraazacyclooctane (HMX) Crystals,”

J. Phys. Chem. B 102, 6692-6695 (1998). 175. Dan C. Sorescu, Betsy M. Rice, and Donald L. Thompson,

“A Transferable Intermolecular Potential for Nitramine Crystals,” J. Phys. Chem. A 102, 8386-8392 (1998).

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176. Yin Guo, Angela K. Wilson, Cary F. Chabalowski, and Donald L. Thompson, “A Semiclassical Study of Tunneling Effects in Aziridine,” J. Chem. Phys. 109, 9258-9262 (1998). 177. Dan C. Sorescu, Carl M. Bennett, and Donald L. Thompson,

“Theoretical Studies of the Structure, Tautomerism, and Vibrational Spectra of 5-Amino-3-nitro-1,2,4-triazole,” J. Phys. Chem. A 102, 10348-10357 (1998).

178. Paras M. Agrawal, Dan C. Sorescu, Betsy M. Rice, and Donald L. Thompson,

“A Model for predicting the Solubility of 1,3,5-Trinitro-1,3,5-s-triazine (RDX) in Supercritical CO2: Isothermal-Isobaric Monte Carlo Simulations” Fluid Phase Equilibria 155, 177-191 (1999).

179. Yin Guo, Dmitrii V. Shalashilin, Justin A. Krouse, and Donald L. Thompson, “Predicting IVR-Limited Unimolecular Reaction Rates Using Kramers’ Theory,” J. Chem. Phys. 110, 5514-5520 (1999). 180. Yin Guo, Dmitrii V. Shalashilin, Justin A. Krouse, and Donald L. Thompson,

“Intramolecular Dynamics Diffusion Theory Approach to Complex Unimolecular Reactions within the Reaction-Path Hamiltonian Approximation,”

J. Chem. Phys. 110, 5521-5525 (1999). 181. Dan C. Sorescu, Betsy M. Rice, and Donald L. Thompson,

“Molecular Packing and Molecular Dynamics Study of the Transferability of a Generalized Nitramine Intermolecular Potential to Non-Nitramine Crystals,”

J. Phys. Chem. A 103, 989-998 (1999). 182. Yin Guo and Donald L. Thompson,

“Energy-Diffusion-Limited Unimolecular Reactions in Condensed Phases,” Phys. Chem. Chem. Phys. 1, 1293-1297 (1999). (Special Issue: Chemical Reaction Theory).

183. Dan C. Sorescu and Donald L. Thompson,

“Classical and Quantum Mechanical Studies of Crystalline Ammonium Dinitramide,” J. Phys. Chem. B 103, 6774-6782 (1999).

184. Dan C. Sorescu, Betsy M. Rice, and Donald L. Thompson,

“Theoretical Studies of the Hydrostatic Compression of RDX, HMX, HNIW, and PETN Crystals,” J. Phys. Chem. B 103, 6783-6790 (1999).

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185. Yin Guo and Donald L. Thompson, “Theoretical Studies of the Decomposition of RDX in Liquid Xenon,” J. Phys. Chem. B 103, 10599-10603 (1999).

186 Yin Guo, Donald L. Thompson, and William H. Miller, “Thermal and Microcanonical Rates of Unimolecular Reactions from an Energy Diffusion Theory Approach,” J. Phys. Chem. A 103, 10308-10311 (1999). (Part of Kent Wilson Festschrift).

187. Paras M. Agrawal, Betsy M. Rice, Dan C. Sorescu, and Donald L. Thompson,

“NPT-MC Simulations of Enhanced Solubility of RDX in Polar-Modified Supercritical CO2,” Fluid Phase Equilibria 166, 1-19 (1999).

188. Dan C. Sorescu, Betsy M. Rice, and Donald L. Thompson, “Theoretical Studies of Solid Nitromethane,” J. Phys. Chem. B 104, 8406-8419 (2000). 189. Dan C. Sorescu and Donald L. Thompson,

“Classical and Quantum Mechanical Studies of Crystalline Ammonium Nitrate,” J. Phys. Chem. A 105, 720-733 (2001).

190. Dan C. Sorescu, Jerry A. Boatz, and Donald L. Thompson,

“Classical and Quantum Mechanical Studies of Crystalline FOX-7 (1,1-Diamino-2,2-Dinitroethylene),” J. Phys. Chem. A 105, 5010-5021 (2001).

191 Dan C. Sorescu and Donald L. Thompson,

“Quantum Mechanical Studies of Pressure Effects in Crystalline Ammonium Dinitramide,” J. Phys. Chem. A 105, 7413-7422 (2001).

192. Dan C. Sorescu, Betsy M. Rice, and Donald L. Thompson,

“Molecular Dynamics Simulations of Liquid Nitromethane,” J. Phys. Chem. A 105, 9336-9346 (2001). 193. Paras M. Agrawal, Betsy M. Rice, Dan C. Sorescu, and Donald L. Thompson,

“Models for Predicting Solubilities of 2,4,6-Trinitrotoluene (TNT) and 1,3,5-Trinitro-1,3,5-s-triazine (RDX) in Supercritical CO2: Isothermal-Isobaric Monte Carlo Simulations,” Fluid Phase Equilibria 187, 139-153 (2001).

194. Seong Kyu Kim, John M. White, Donald L. Thompson, and Paras M. Agrawal,

“Photodissociation of Methyl Nitrite on Ag(111): Simulation,” J. Chem. Phys. 115, 7657-7668 (2001).

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195. Yin Guo and Donald L. Thompson, “Semiclassical Calculations of Energy Level Widths for the Unimolecular Dissociations of HN2 and DN2,”

J. Chem. Phys. 116, 3670-3675 (2002). 196. Saman Alavi and Donald L. Thompson, “Theoretical Study of Proton Transfer in Ammonium Nitrate Clusters,”

J. Chem. Phys. 117, 2599-2608 (2002). 197. Yin Guo and Donald L. Thompson,

“Semiclassical Calculations of Tunneling Splitting in Hydrogen Peroxide and Its Deuterated Isotopomers,” J. Phys. Chem. A 106, 8374-8377 (2002). (Part of Don W. Setser Festschrift).

198. Paras M. Agrawal, Betsy M. Rice, and Donald L. Thompson,

“Predicting Trends in Rate Parameters for Self-Diffusion on FCC Metal Surfaces” Surface Science 515, 21-35 (2002).

199. Dan C. Sorescu, Donald L. Thompson, Margeret M. Hurley, and Cary F.

Chabalowski, “First Principles Calculations of the Adsorption, Diffusion, and Dissociation of a CO Molecule on the Fe(100) Surface,”

Phys. Rev. B: Condens. Matter Phys., 66, 35416/1-35416/13 (2002). 200. Saman Alavi, Dan C. Sorescu, and Donald L. Thompson, “Adsorption of HCl on a Single-Crystal α-Al2O3 (0001) Surface,” J. Phys. Chem. B 107, 186-195 (2003). 201. Yin Guo and Donald L. Thompson,

“A Theoretical Study of cis-trans Isomerization in HONO Using an Empirical Valence Bond Potential,”

J. Chem. Phys. 118, 1673-1678 (2003). 202. Saman Alavi and Donald L. Thompson, “Proton Transfer in Ammonium Dinitramide Clusters,” J. Chem. Phys. 118, 2599-2605 (2003). 203. Yin Guo and Donald L. Thompson,

“A Semiclassical Study of the Effects of Rotation on the Unimolecular Dissociation of HN2 and DN2,”

J. Chem. Phys. 118, 3096-3101 (2003).

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204. Paras M. Agrawal, Betsy M. Rice, and Donald L. Thompson, “Molecular Dynamics Study on the Effects of Voids and Pressure in Defect-Nucleated Melting Simulations,”

J. Chem. Phys. 118, 9680-9688 (2003). 205. Saman Alavi and Donald L. Thompson,

“Decomposition Pathways of Dintramic Acid and Dintramide Ion,” J. Chem. Phys. 119, 232-240 (2003). 206. Gia G. Maisuradze and Donald L. Thompson,

“Interpolating Moving Least-Squares Method for Fitting Potential Energy Surfaces: Illustrative Approaches and Applications,” J. Phys. Chem. A 107, 7118-7124 (2003). (Part of the special issue “Donald J. Kouri Festschrift”)

207. Saman Alavi and Donald L. Thompson,

“Hydrogen Bonding and Proton Transfer in Small Hydroxylammonium Nitrate Clusters. A Theoretical Study,” J. Chem. Phys. 119, 4274-4282 (2003).

208. Dan C. Sorescu, Jerry A. Boatz, and Donald L. Thompson, “First-Principles Calculations of the Adsorption of Nitromethane and

1,1-Diamino-2,2-Dinitroethylene (FOX-7) Molecules on the Al(111) surface,” J. Phys. Chem. B 107, 8953-8964 (2003). 209. Gustavo F. Velardez, Saman Alavi, and Donald L. Thompson, “Molecular Dynamics Study of Melting and Liquid Properties of Ammonium

Dinitramide,” J. Chem. Phys. 119, 6698-6708 (2003).

210. Saman Alavi, Lisa M. Reilly, and Donald L. Thompson, “Theoretical Predictions of the Decomposition Pathways of 1,3,3-

Trinitroazetidine (TNAZ),” J. Chem. Phys. 119, 8297-8304 (2003).

211. Paras M. Agrawal, Betsy M. Rice, and Donald L. Thompson,

“Molecular Dynamics Study of the Melting of Nitromethane,” J. Chem. Phys. 119, 9617-9627 (2003).

212. Gia G. Maisuradze, Donald L. Thompson, Albert F. Wagner, and Michael Minkoff, “Interpolating Moving Least-Squares Method for Fitting Potential Energy Surfaces: Detailed Analysis of One Dimensional Applications,” J. Chem. Phys. 119, 10002-10014 (2003).

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213. Yin Guo and Donald L. Thompson, A Classical Trajectory Study of Bond Dissociation in HONO and HOOH”

Chem. Phys. Letters 382, 654-660 (2003). 214. Yin Guo and Donald L. Thompson, “On Combining Molecular Dynamics and Stochastic Dynamics Simulations to

Compute Reaction Rates in Liquids,” J. Chem. Phys. 120, 898-902 (2004). 215. Akio Kawano, Yin Guo, Donald L. Thompson, Albert F. Wagner, and

Michael Minkoff, “Improving the Accuracy of Interpolated Potential Energy Surfaces by Using an Analytical Zeroth-Order Potential Function,” J. Chem. Phys. 120, 6414-6422 (2004).

216. Gustavo F. Velardez, Saman Alavi, and Donald L. Thompson,

“Molecular Dynamics Study of Melting and Liquid Properties of Ammonium Nitrate,”


“A Molecular Dynamics Study of Structural and Physical Properties of Nitromethane Nanoparticles,”

J. Chem. Phys. 120, 10231-10238 (2004). 218. Saman Alavi, Gustavo F. Velardez, and Donald L. Thompson,

“Molecular Dynamics Studies of Nanoparticles of Energetic Materials,” Materials Research Society Symposium Proceedings 800, 329-338 (2004).

219. Yin Guo, Akio Kawano, Donald L. Thompson, Albert F. Wagner, and

Michael Minkoff, “Interpolating Moving Least-Squares Methods for Fitting Potential Energy Surfaces: Applications to Classical Dynamics Calculations,”


“The Effects of Alkyl Group Substitution on the Proton Transfer Barriers in Ammonium and Hydroxylammonium Nitrate Salts,”

J. Phys. Chem. A 108, 8801-8809 (2004). (Part of Gert Billing Festschrift) 221. Gia G. Maisuradze, Akio Kawano, Donald L. Thompson, Albert F. Wagner, and Michael Minkoff,

“Interpolating Moving Least-Squares Methods for Fitting Potential Energy Surfaces: Analysis of an Application to a Six-Dimensional System" J. Chem. Phys. 121, 10329-10338 (2004).

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222. Saman Alavi, John W. Mintmire, and Donald L. Thompson, “Molecular Dynamics Simulations of the Oxidation of Aluminum Nanoparticles,” J. Phys. Chem. B 109, 209-214 (2005).

223. Dan C. Sorescu, Jerry A. Boatz, and Donald L. Thompson, “First-Principles Calculations of the Adsorption of Nitromethane and 1,1-

Diamino-2,2-dinitroethylene (FOX-7) Molecules on the α-Al2O3(0001) Surface,” J. Phys. Chem. B 109, 1451-1463 (2005).

224. Saman Alavi and Donald L. Thompson, “Molecular Dynamics Studies of Melting and Some Liquid-State Properties of

1-Ethyl-3-Methylimidazolium Hexafluorophosphate [emim][PF6],” J. Chem. Phys. 122, 154704(1-12) (2005).

225. Gustavo F. Velardez, Saman Alavi, and Donald L. Thompson, “Theoretical Predictions of the Initial Decomposition Steps of Dimethylnitramine,” J. Chem. Phys. 123, 074313(1-8) (2005).

226. Saman Alavi and Donald L. Thompson,

“Simulations of the Solid, Liquid, and Melting of 1-n-Butyl-4-amino-1,2,4-triazolium Bromide,”

J. Phys. Chem. B 109, 18127-18134 (2005). 227. Donald L. Thompson, Albert F. Wagner, and Michael Minkoff, “Advanced Computational Methods for Simulating Chemical Reactions,” Journal of Physics: Conference Series 16, 252-256 (2005). 228. Yin Guo and Donald L. Thompson, “On Combining Molecular Dynamics and Stochastic Dynamics Simulations to Compute Reaction Rates in Liquids: Bond Fission in HONO in liquid Kr,” Chem. Phys. Letters 418, 351-354 (2006). 229. Saman Alavi and Donald L. Thompson, “Molecular Dynamics Simulations of the Melting of Aluminum Nanoparticles,” J. Phys. Chem. A 110, 1518-1523 (2006). 230. Igor V. Tokmakov, Saman Alavi, and Donald L. Thompson, “Urea and Urea Nitrate Decomposition Pathways: A Quantum Chemistry Study,” J. Phys. Chem. A 110, 2759-2770 (2006).

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231. Akio Kawano, Igor V. Tokmakov, Donald L. Thompson, Albert F. Wagner, and Michael Minkoff,

“Interpolating Moving Least-Squares Methods for Fitting Potential-Energy Surfaces: Further Improvement of Efficiency via Cutoff Strategies,”

J. Chem. Phys. 124, 054105(1-13) (2006). 232. Paras M. Agrawal, Betsy M. Rice, Lianqing Zheng, Gustavo F. Velardez, and

Donald L. Thompson, “Molecular Dynamics Simulations of the Melting of 1,3,3-Trinitroazetidine,” J. Phys. Chem. B 110, 5721-5726 (2006). 233. Lianqing Zheng, Sheng-Nian Luo, and Donald L. Thompson, “Molecular Dynamics Simulations of the Melting and Glass Transition in

Nitromethane,” J. Chem. Phys. 124, 154504(1-8) (2006). 234. Lianqing Zheng and Donald L. Thompson,

“Molecular Dynamics Simulations of Melting of Perfect Crystalline Hexahydro-1,3,5-trinitro-1,3,5-triazine,”

J. Chem. Phys. 125, 084505(1-9) (2006). 235. Lianqing Zheng and Donald L. Thompson,

“On the Accuracy of Force Fields for Predicting the Physical Properties of Dimethylnitramine,”

J. Phys. Chem. B 110, 16082-16088 (2006). 236. Saman Alavi, Nicholas A. Afagh, John A. Ripmeester and Donald L. Thompson, “Molecular Dynamics Simulations of p-tert-Butylcalix[4]arene with Small Guest

Molecules,” Chemistry – A European Journal, 12, 5231-5237 (2006). 237. Donald L. Thompson, Albert F. Wagner, and Michael Minkoff, “Advanced Computational Methods for Simulating Chemical Reactions,” Journal of Physics: Conference Series 46, 234-238 (2006). 238. Saman Alavi and Donald L. Thompson, “Simulations of Melting of Polyatomic Molecular and Ionic Solids and Nanoparticles,” Molecular Simulations 32, 999-1015 (2006). 239. Ali Siavosh-Haghighi and Donald L. Thompson, “Molecular Dynamics Simulations of Surface-Initiated Melting of Nitromethane,” J. Chem. Phys. 125, 184711 (1-8) (2006).

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240. Paras M. Agrawal, Betsy M. Rice, Lianqing Zheng, and Donald L. Thompson, "Molecular Dynamics Simulations of Hexahydro-1,3,5-trinitro-1,3,5- s-triazine (RDX) using the SRT-AMBER Force Field," J. Phys. Chem. B 110, 26185-26188 (2006). 241. Lianqing Zheng, Betsy M. Rice, and Donald L. Thompson,

“Molecular Dynamics Simulations of the Melting Mechanisms of Perfect and Imperfect Crystals of Dimethylnitramine,” J. Phys. Chem. B 111, 2891-2895, 2007.

242. Yin Guo, Lawrence B. Harding, Albert F. Wagner, Michael Minkoff, and

Donald L. Thompson, “Interpolating Moving Least-Squares Methods for Fitting Potential Energy

Surfaces: An Application to the H2CN Unimolecular Reaction,” J. Chem. Phys. 126, 104105(9) (2007).

243. Richard Dawes, Donald L. Thompson, Yin Guo, Albert F. Wagner, and Michael Minkoff, “Interpolating Moving Least-Squares Methods for Fitting Potential Energy Surfaces: Computing High-Density PES Data from Low-Density ab initio Data,” J. Chem. Phys. 126, 184108(1-11) (2007). 244. Ali Siavosh-Haghighi and Donald L. Thompson “Melting Point Determination from Solid-Liquid Coexistence Initiated by Surface

Melting” J. Phys. Chem. B. 111, 7980-7985 (2007). 245. Aristophanes Metropoulos and Donald L. Thompson,

“A Quantum Chemistry Study of the Dissociation and Isomerization Reactions of Methylene Amidogene” J. Mol. Struct. 822, 125-132 (2007).

246. Igor Tokmakov, Albert F. Wagner, Michael Minkoff, and Donald L. Thompson, “Gradient incorporation in one-dimensional applications of interpolating moving least-squares methods for fitting potential energy surfaces,” Theoretical Chemistry Accounts 118, 755-767 (2007).

247. Yin Guo, Igor Tokmakov, Donald L. Thompson, Albert F. Wagner, and Michael Minkoff, “Interpolating Moving Least-Squares Methods for Fitting Potential Energy Surfaces: Improving Efficiency via Local Approximants,” J. Chem. Phys. 127, 214106(8) (2007).

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248. Alexey V. Bolesta, Lianqing Zheng, Donald L. Thompson, and Thomas D. Sewell “Molecular Dynamics Simulations of Shock Saves using the absorbing boundary condition: A case study of methane,” Phys. Rev. B 76, 224108 (1-6), 2007.

249. Richard Dawes, Donald L. Thompson, Albert F. Wagner, and Michael Minkoff, “Interpolating Moving Least-Squares Methods for Fitting Potential Energy Surfaces:

A Strategy for Efficient Automatic Data Point Placement in High Dimensions,” J. Chem. Phys. 128, 084107(1-10), (2008). 250. Marc J. Cawkwell, Thomas D. Sewell, Lianqing Zheng, and Donald L. Thompson “Shock-Induced Shear Bands in an Energetic Molecular Crystal: Application of Shock Front Absorbing Boundary Conditions to Molecular Dynamics Simulations,”

Phys. Rev. B 78, 014107(1-13), (2008). In Press: Jon P. Camden, Richard Dawes, and Donald L. Thompson, “Application of Interpolating Moving Least Squares (IMLS) Fitting to Hypervelocity Collision Dynamics: O(3P) + HCl” J. Phys. Chem. A, (Part of George C. Schatz Festschrift) Richard Dawes, Albert F. Wagner, and Donald L. Thompson, Ab Initio Wavenumber Accurate Spectroscopy: 1CH2 and HCN Vibrational Levels on Automatically Generated IMLS Potential Energy Surfaces J. Phys. Chem. A, (Part of George C. Schatz Festschrift). Richard Dawes. Alessio Passalacqua, Albert F. Wagner, Thomas D. Sewell, Michael Minkoff, and Donald L. Thompson, “Interpolating Moving Least-Squares Methods for Fitting Potential Energy Surfaces: Using Classical Trajectories to Explore Configuration Space,” J. Chem. Phys.

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donald l. thompson: refereed publications new publicatio… · “empirical testing of the...

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