Publications

2004

128. "A Theoretical Study of Adsorption of Carbon Monoxide and Nitrogen Oxide on Ag-ZSM-5 Zeolite" P. Krongpracha, P. Treesukol, J. Limtrakul, and T. N. Truong. Journal of Physical Chemistry, Submitted

127. "A Study of the Tautomic Equilibria of 2-hydroxypyridine/2-oxopyridine and of Cytosine in Water Using the Coupled Reference Interaction Site Model (RISM)/Molecular Dynamics (MD) Approach" H. Freedman and T. N. Truong Journal of Physical Chemistry, in press.

126. "An Application of Coupled Reference Interaction Site Model (RISM)/Molecular Dynamics (MD) Method to the Conformational Analysis of the Alanine Dipeptide" H. Freedman and T. N. Truong. Journal of Physical Chemistry, in press.

125. "Computational Engineering and Science Program at the University of Utah" C. DeTar, A. L. Fogelson, C. R. Johnson, C. A. Sikorski, and T.N. Truong, Proceeding of the International Conference on Computational Science, Krakow, Polan, June 6-9, 2004, M. Bubak et al. (Eds), (Springer-Verlag, 2004), page 1202.
[Full article -PDF 110 K]

124. "Direct ab initio Dynamics Studies of the Reactions of HNO with H and OH radicals" H. M. T. Nguyen, S. Zhang, J. Peeters, T.N. Truong, and M. T. Nguyen, Chemical Physical Letters (2004), 388, 94.
[Full article -PDF 235 K]

123. "An Integrated Web-based Grid-Computing Environment for Research and Education in Computational Science and Engineering" H. T. N. Truong, Proceeding of the 37th Annual Simulation Symposium, Arlington, April 18-22, 2004, page 143.
[Full article -PDF 4886 K]

122. "Computational Science and Engineering Online: An Integrated Web-based Environment for Multi-scale Modeling of Complex Reaction Systems" T. N. Truong, T. Cook, M. Nayak, C. Boonyasiriwat, L.-T. T. Tran, and S. Zhang, Proceedings of the 2nd International Conference on Foundations of Molecular Modeling and Simulations. Molecular Physics (2004), 102, 353.
[Full article -PDF 540 K]

121. "Kinetics of Hydrogen Abstraction Reactions From Polycyclic Aromatic Hydrocarbons by H atoms" A. Violi, T. N. Truong, A. F. Sarofim, J Physical Chemistry A (2004), 108, 4846.
[Full article -PDF 117 K]

120. "Theoretical Study of Adsorption of Water Dimer on the Perfect MgO(100) Surface: Molecular Adsorption versus Dissociative Chemisorption" Y. Wang and T.N. Truong, Journal of Physical Chemistry B (2004), 108, 3289-3294.
[Full article -PDF 87 K]

119. "A DFT Study of Interaction of Carbon Monoxide with Carbonaceous Materials" J. F. Espinal, A. Montoya, F. Mondragon, T. N. Truong, Journal of Physical Chemistry B (2004), 108(3), 1003-1008.
[Full article -PDF 125 K]

118. "Coupled Reference Interaction Site Model/Simulatin Approach for Thermochemistr of Solvation: Theory and Prospects" H. Freedman, and T. N. Truong, Journal of Chemical Physics 2004, 121, 2187.
[Full article -PDF 305 K]

117. "Density functional Theory Study of Carbon-H2O Reactions during Gasification with Steam" J. F. Espinal, f. Mondragon, and T. N. Truong, American Chemical Society, Division of Fuel chemistry 204, 49, 822.
[Full article -PDF 56 K]

116. "Density functional Theory Study of the Ethylene Epoxidation over Ti-substituted Silicalite(TS-1) An Application of Cluster and Embedded Cluster Methods" Jumras Limtrakul, Chan Inntam, and Thanh N. Truong, Journal of Molecular Catalysis A: Chemical 2004, 207(2), 139.
[Full article -PDF 472 K]

2003

115. "A Coupled RISM/MD or MC Simulation Methodology for Solvation free Energies" H. Freedman and T. N. Truong, Chemical Physics Letters 2003, 381, 362.
[Full article -PDF 197 K]

114. "Theoretical Analysis of the Electronic Spectra of Water Adsorbed on the Rutile TiO2(110) and MgO(100) Surfaces" V. Shapolav, Yan Wang, Thanh N. Truong. chemical Physics Letters 2003, 375, 321.
[Full article -PDF 434 K]

113. "Theoretical study of Mechanism, Thermodynamics and Kinetics of the Decomposition of Gas phase HMX(Octahydro-1,3,5,7,-Tetranitro-1,3,5,7,-Tetrazocine)" S. Zhang, H.N. Nguyen, and T. N. Truong, Journal of Physical Chemistry B 2003, 107, 2981.
[Full article -PDF 183 K]

112. "Kinetics of Hydrogen Abstraction Reaction Class H + H-C(sp3): First-Principle Predictions Using the Reaction Class Transition State Theory" S. Zhang and T. N. Truong, Journal of Physical Chemistry A 2003, 107, 1138.
[Full article -PDF 139 K]

111. "Application of Chemical Graph Theory for Automated Mechanism Generation" A. Ratkiewicz and T. N. Truong, Journal of Chemical Information and Computer Sciences 2003, 43. 36.
[Full article -PDF 159 K]

110. "CO2 Adsortption on Carbonaceous Surface: A Combined Experimental and Theoretical Study" A. Montoya, f. Mondragon, and T. N. Truong, carbon 2003, 41, 29.
[Full article -PDF 783 K]

2002

109. "Nature of the excited states of the rutile TiO2(110) surface with adsorbed water" Shapovalov, V.; Stefanovich, E. V.; Truong, T. N. Surface Science 2002, 498, L103-L108.
[Full article -PDF 220 K]

108. "Formation of CO precursors during char gasification with O2, CO2 and H2O" Montoya, A.; Mondragon, F.; Truong, T. N. Fuel Processing Technology 2002, 77-78, 125-130.
[Full article -PDF 114 K]

107. "Oxygen adsorption on nitrogen containing carbon surfaces" Montoya, A.; Gil, J. O.; Mondragon, F.; Truong, T. N. Preprints of Symposia - American Chemical Society, Division of Fuel Chemistry 2002, 47, 424-425. [Full article -PDF 126 K]

106. "A Fully Integrated Kinetic Monte Carlo/Molecular Dynamics Approach for the Simulation of Soot Precursor Growth" A. Violi, A Kubota, T. N. Truong, W. J. Pitz, C. K. westbrook, A. F. Sarofim, Proceeding of the Combustion Institute 2002, 29, 2343-2349.
[Full article -PDF 593 K]

105. "Mechanistic Pathways to Explain H/C Ratio of Soot Precursors" A. Violi, A. F. Sarofim, and T. N. Truong. Combustion and Science Technology 2002, 174, 205.
[Full article -PDF 666 K]

104. "First-Principles Kinetics of CO Desorption from Oxygen Species on Carbonaceous Surface" Montoya, A.; Mondragon, F.; Truong, T. N. Journal of Physical Chemistry A 2002, 106, 4236-4239.
[Full article -PDF 45 K]

103. "Kinetics of nitric oxide desorption from carbonaceous surfaces" Montoya, A.; Mondragon, F.; Truong, T. N. Fuel Processing Technology 2002, 77-78, 453-458.
[Full article -PDF 86 K]

102. "Adsorption on carbonaceous surfaces: cost-effective computational strategies for quantum chemistry studies of aromatic systems" Montoya, A.; Mondragon, F.; Truong, T. N. Carbon 2002, 40, 1863-1872. [Full article -PDF 298 K]

83c. "Erratum: \"Direct ab initio dynamics studies of N+H2.tautm.NH+H reaction\" [J. Chem. Phys. 113, 6149 (2000)]" Zhang, S.; Truong, T. N. Journal of Chemical Physics 2002, 116, 6857. [Full article -PDF 15 K]

2001

101. "Computational strategy for studying chemical processes on carbonaceous surfaces" Truong, T. N.; Montoya, A.; Mondragon, F. Preprints of Symposia - American Chemical Society, Division of Fuel Chemistry 2001, 46, 367-368. [Full article -PDF 192 K]

100. "Modeling the desorption of NOx species in the combustion of coal" Montoya, A.; Mondragon, F.; Sarofim, A. F.; Truong, T. N. Preprints of Symposia - American Chemical Society, Division of Fuel Chemistry 2001, 46, 363-364. [Full article -PDF 162 K]

99. "Coverage effects on adsorption of water in faujasite: an ab initio cluster and embedded cluster study" Limtrakul, J.; Nokbin, S.; Chuichay, P.; Khongpracha, P.; Jungsuttiwong, S.; Truong, T. N. Studies in Surface Science and Catalysis 2001, 135, 2469-2476.
[Full article -PDF 263 K]

98. "A theoretical study of adsorption of carbon monoxide on Ag-ZSM-5 zeolite" Jungsuttiwong, S.; Khongpracha, P.; Truong, T. N.; Limtrakul, J. Studies in Surface Science and Catalysis 2001, 135, 2518-2525.[Full article -PDF 448 K]

97. "A full quantum embedded cluster study of proton siting in chabazite" Treesukol, P.; Lewis, J. P.; Limtrakul, J.; Truong, T. N. Chemical Physics Letters 2001, 350, 128-134. [Full article -PDF 148 K]

96. "Adsorption of unsaturated hydrocarbons on zeolites: the effects of the zeolite framework on adsorption properties of ethylene" Limtrakul, J.; Nanok, T.; Jungsuttiwong, S.; Khongpracha, P.; Truong, T. N. Chemical Physics Letters 2001, 349, 161-166. [Full article -PDF 169K]

95. "Quantum mechanical study of molecular weight growth process by combination of aromatic molecules" Violi, A.; Sarofim, A. F.; Truong, T. N. Combustion and Flame 2001, 126, 1506-1515. [Full article -PDF 222 K]

94. "CO Desorption from Oxygen Species on Carbonaceous Surface: 1. Effects of the Local Structure of the Active Site and the Surface Coverage" Montoya, A.; Truong, T.-T. T.; Mondragon, F.; Truong, T. N. Journal of Physical Chemistry A 2001, 105, 6757-6764. [Full article -PDF 87 K]

93. "Adsorption of nitrogen monoxide and carbon monoxide on copper-exchanged ZSM-5. A cluster and embedded cluster study" Treesukol, P.; Limtrakul, J.; Truong, T. N. Journal of Physical Chemistry B 2001, 105, 2421-2428. [Full article -PDF 153 K]

92. "Branching Ratio and Pressure Dependent Rate Constants of Multichannel Unimolecular Decomposition of Gas-Phase .alpha.-HMX: An Ab Initio Dynamics Study" Zhang, S.; Truong, T. N. Journal of Physical Chemistry A 2001, 105, 2427-2434. [Full article -PDF 116 K]

91. "Electronic structure and chemical reactivity of metal oxides-water interfaces" Truong, T. N.; Johnson, M. A.; Stefanovich, E. V. ACS Symposium Series 2001, 789, 124-141. [Full article -PDF 807 K]

90. "CO2 adsorption on carbonaceous surfaces: a combined molecular modeling and experimental study" Montoya, A.; Mondragon, F.; Truong, T. N. Reprints of Symposia - American Chemical Society, Division of Fuel Chemistry 2001, 46, 217-219.[Full article -PDF 27 K]

89. "CO desorption from carbonyl surfaces species in the gasification of coal" Montoya, A.; Truong, T.-T.; Mondragon, F.; Truong, T. N. Preprints of Symposia - American Chemical Society, Division of Fuel Chemistry 2001, 46, 215-216. [Full article -PDF 19 K]

88. "Status of theoretical modeling of tautomerization in free-base porphyrin" Maity, D. K.; Truong, T. N. Journal of Porphyrins and Phthalocyanines 2001, 5, 289-299. [Full article -PDF 858 K]

2000

87. "Thermochemistry of Solvation: A Self-Consistent three-dimensional Reference Interaction Site Model Approach", A. Kovalenko and T.N. Truong, Journal of Chemical Physics, 113 (2000) 7458. [Full article -PDF 268 K]

86. "Ab Initio Study of Water Adsorption on a-Al2O3 (0001) Crystal Surface", V. Shapovalov and T.N. Truong, Journal of Physical Chemistry B, 104 (2000) 9859. [Full article -PDF 140 K]

85. "Density Functional Theory Study of N2O evolution from Combustion of Carbon-Nitrogen Systems", A. Montoya, T.N. Truong and A.F. Sarofim, Journal of Physical Chemistry A, 104 (2000) 8409. [Full article - PDF 104 K]

84. "Direct Ab Initio Dynamics Methodology for Modeling Kinetics of Biological Systems", T.N. Truong and D.K. Maity, in Computational Chemistry: Reviews of Current Trends, Vol 5, edited by T. Leszczynski, World Scientific, 2000, page 211. [Full article -PDF 1.4 MB]

83. "Direct ab initio Dynamics Studies of N + H2 --> NH + H Reaction", S. Zhang and T.N. Truong, Journal of Chemical Physics, 113 (2000) 6149. [Full article- PDF 72 K]

82. "Mechanisms of Hydrogen Exchange of Methane with H-Y Zeolite: An Ab Initio Embedded Cluster Study", J.M. Vollmer and T.N. Truong, Journal of Physical Chemistry B, 104 (2000) 6308. [Full article - PDF 72 K]

81. "Reaction Class Transition State Theory: Hydrogen Abstraction Reactions by Hydrogen Atoms as Test Cases", T.N. Truong, Journal of Chemical Physics, 113 (2000) 4957. [Full article - PDF 124 K]

80. "Spin Contamination in Hartree-Fock and Density Functional Theory Wavefunctions in Modeling of Adsorption on Graphite", A. Montoya, T.N. Truong and A.F. Sarofim, Journal of Physical Chemistry A, 104 (2000) 6108. [Full article - PDF 96 K]

79. "Thermal Rate Constants of the NO2 fission reaction of Gas Phase a-HMX: A Direct Ab Initio Dynamics Study", S. Zhang and T.N. Truong, Journal Physical Chemistry A, 104 (2000) 7304. [Full article - PDF 80 K]

78. "A Combined Reaction Class Approach with Integrated Molecular Orbital + Molecular Orbital (IMOMO) Methodology: A Practical Tool for Kinetic Modeling", T.N. Truong, D.K. Maity and T.-T.T. Truong, Journal of Chemical Physics, 112 (2000) 24. [Full article - PDF 88 K]

77. "Adsorption of Carbon Monoxide in H-ZSM5 and Li-ZSM5 Zeolites: An Embedded Ab Initio Study", J. Limtrakul, P. Khongpracha, S. Jungsuttiwong, and T.N. Truong, Journal of Molecular Catalysis A, 153 (2000) 155. [Full article - PDF 308 K]

76. "Liquid Structure and Metal Oxide-Water Interface: Accuracy of a Three-Dimensional RISM Methodology", V. Shapovalov, T.N. Truong, A. Kovalenko and F. Hirata, Chemical Physics Letters, 320 (2000) 186. [Full article - PDF 288 K]

75. "Mechanism and Quantum Mechanical Tunneling Effects on Inner Hydrogen Atom Transfer in Free Base Porphyrin: A Direct Ab Initio Dynamics Study", D.K. Maity, R.L. Bell and T.N. Truong, Journal of American Chemical Society, 222 (2000) 897. [Full article - PDF 196 K]

1999

74. "Dissociation of Water at the MgO(100)-Water Interface: Comparison of Theory with Experiment", M.A. Johnson, E.V. Stefanovich, T.N. Truong, J. G√ľnster, and D.W. Goodman Journal of Physical Chemistry B, 103 (1999) 3391. [Full article - PDF 116 K]

73. "Ab Initio Study of Water Adsorption on TiO2(110): Molecular Adsorption Versus Dissociative Chemisorption", E.V. Stefanovich and T.N. Truong, Chemical Physics Letters 299 (1999) 623. [Full article - PDF 148 K]

72. "An Approach for Inclusion of Crystal Polarization in Embedded Cluster Calculations: Application to CaF2", V.E. Puchin, E.V. Stefanovich, and T.N. Truong, Chemical Physics Letters, 304 (1999) 258. [Full article - PDF 468 K]

71. "A Reaction Class Approach for Modeling Gas Phase Reaction Rates", T.N. Truong, W.T. Duncan, M. Tirtowidjojo, Physical Chemistry Chemical Physics, 1 (1999) 1061. [Full article - PDF 132 K]

70. "Direct Ab Initio Dynamics Studies of the Hydrogen Abstraction Reactions of Hydrogen Atom with Fluoromethanes", D. Maity, W.T. Duncan, T.N. Truong, Journal of Physical Chemistry A, 103 (1999) 2152. [Full article - PDF 64 K]

69. "Molecular Modeling of Interactions in Zeolites: An Ab Initio Embedded Cluster Study of NH3 Adsorption in Chabazite", J.M. Vollmer, E.V. Stefanovich, T.N. Truong, Journal of Physical Chemistry B, 103 (1999) 9415. [Full article - PDF 92 K]

68. "Quantum Modeling of Adsorption onto Solid-Gas and Solid-Liquid Interfaces", T.N. Truong, V. Shapovalov, M. Johnson, E.V. Stefanovich, Proceedings of the AIChE 4th Topical Conference on Separations Science and Technology, 1999.

67. "High Level Ab Initio and Density Functional Theory Evaluation of Combustion Reaction Energetics: NO2 and HONO Elimination from DMNA", M.A. Johnson and T.N. Truong, Journal of Physical Chemistry A, 103 (1999) 8840. [Full article - PDF 84 K]

66. "Importance of Polarization in Simulations of Condensed Phased Energetic Materials", M.A. Johnson and T.N. Truong, Journal of Physical Chemistry B, 103 (1999) 9392. [Full article - PDF 24 K]

65. "A Reaction Class Approach with the Integrated Molecular Orbital + Molecular Orbital (IMOMO) Methodology", T.N. Truong and T.-T.T. Truong, Chemical Physics Letters, 314 (1999) 529. [Full article - PDF 64 K]

1998

64. "A Methodology for Quantum Molecular Modeling of Structure and Reactivity at Solid-liquid Interfaces", E.V. Stefanovich and T.N. Truong, in "Combined QM/MM Methods and Applications", Edited by J. Gao and M. Thompson, ACS Symposium Series, 1998, Vol 712, 92. [Full article - PDF 15.2 MB]

63. "A Simple Method for Incorporating Modeling Field Effects into Ab Initio Embedded Cluster Calculations of Crystals and Macromolecules", E.V. Stefanovich and T.N. Truong, Journal of Physical Chemistry B, 102 (1998) 3018. [Full article - PDF 68 K]

62. "The Rate: A Program for Ab Initio Direct Dynamics Calculations of Thermal and Vibrational-State Selected Rate Constants", W.T. Duncan, R.L. Bell, T.N. Truong, Journal of Computational Chemistry, 19 (1998) 1039. [Full article - PDF 292 K]

61. "Ab Initio Study of the Stabilization of Multiply Charged Anions in Water", E.V. Stefanovich, A.I. Boldyrev, T.N. Truong, and J. Simons, Journal of Physical Chemistry B, 102 (1998) 4205. [Full article - PDF 40 K]

60. "Optimizing the Efficiency of the Perturbative Monte Carlo Method", T.J. Evans and T.N. Truong, Journal of Computational Chemistry, 19 (1998) 1632. [Full article - PDF 296 K]

59. "Quantum Molecular Modeling of Reactions in Solutions: An Overview of the Dielectric Continuum Methodology", T.N. Truong, International Review of Physical Chemistry, 17 (1998) 525. [Full article - PDF 22.4 MB]

58. "Theoretical Studies of Solid-Liquid Interfaces I. Molecular Interactions at the MgO(001)-Water Interface", M.E. Johnson, E.V. Stefanovich, and T.N. Truong, Journal of Physical Chemistry B, 102 (1998) 6391. [Full article - PDF 72 K]

57. "Solvent Effects on Structure and Reaction Mechanism: A Theoretical Study of [2+2] Polar Cycloaddition between Ketene and Imine", T. N. Truong, Journal of Physical Chemistry B, 102 (1998) 7877. [Full article -PDF 76 K]

1997

56. "Thermal Rates of Hydrogen Exchange of Methane with Zeolite: A Direct Ab Initio Dynamics Study on the Importance of Quantum Tunneling Effects", T. N. Truong, Journal of Physical Chemistry B, 101 (1997), 2750. [Full article - PDF 104 K]

55. "Direct Ab Initio Dynamics Study of the Water-assisted Tautomerization of Formamide", R.L. Bell, D. Taveras, T.N. Truong, and J. Simons, International Journal of Quantum Chemistry, 63 (1997), 861. [Full article - PDF 344 K]

54. "A Theoretical Approach for Modeling Reactivity at Solid-Liquid Interfaces", T.N. Truong and E.V. Stefanovich, Journal of Chemical Physics, 106 (1997), 7700. [Full article - PDF 204 K]

53. "An Ab Initio Study on the Oxidative Coupling of Methane Over Lithium Doped MgO Catalyst: Surface Defects and Mechanism", M. Johnson, E.V. Stefanovich and T.N. Truong, Journal of Physical Chemistry B, 101 (1997), 3196. [Full article - PDF 256 K]

52. "A General Methodology for Quantum Modeling of Free-energy Profile of Reactions in Solution: An Application to the Menshutkin NH3 + CH3Cl Reaction in Water", Thanh N. Truong, Thanh-Thai T. Truong, and Eugene V. Stefanovich, Journal of Chemical Physics, 107 (1997), 1881. [Full article - PDF 176 K]

51. "Primary and Solvent Kinetic Isotope Effects in Water-assisted Tautomerization of Formamidine: An Ab Initio Direct Dynamics Study", R.L. Bell and T.N. Truong, Journal of Physical Chemistry A, 101 (1997) 7802. [Full article - PDF 212 K]

50. "Microsolvation of Cl Anion by Water Clusters: Perturbative Monte Carlo Simulations Using a Hybrid HF/MM Potential", T.N. Truong and E.V. Stefanovich, Chemical Physics, 218 (1997) 31. [Full article - PDF 6.3 MB]

1996

49. "Embedded Density Functional Approach for Calculations of Adsorption on Ionic Crystals", E. Stefanovich and T.N. Truong, Journal of Chemical Physics, 104 (1996), 2946. [Full article - PDF 224 K]

48. "Development of a Perturbative Approach for Monte Carlo Simulations Using a Hybrid Ab Initio QM/MM Method", T.N. Truong and E.V. Stefanovich, Chemical Physics Letters, 256 (1996), 348. [Full article - PDF 12.5 MB]

47. "An Ab Initio Study of Solvent Effects in Vibrational Spectra", E.V. Stefanovich and T.N. Truong, J. Chem. Phys., 105 (1996), 2961. [Full article - PDF 192 K]

46. "Generalized Conductor-like Screening Model (GCOSMO) for Solvation: An Assessment of Its Accuracy and Applicability", T.N. Truong, U.N. Nguyen and E.V. Stefanovich, Inernational Journal of Quantum Chemistry, 60 (1996), 1615. [Full article - PDF 6.1 MB]

1991 -- 1995

45. "Ab Initio and Density Functional Theory Studies of Proton Transfer in Multiple Hydrogen Bond Systems", Q. Zhang, R. Bell, and T. N. Truong, Journal of Physical Chemistry, 99 (1995), 592. [Full article - PDF 6.9 MB]

44. "Correlation Between the Madelung Field and the Reactivity of the MgO Low-coordinated Surface Sites", E. Stefanovich and T.N. Truong, Journal of Chemical Physics, 102 (1995), 5071. [Full article - PDF 148 K]

43. "Direct Ab Initio Dynamics Studies of Vibrational State-selected Rate of the OH + H2 --> H + H2O Reaction", T.N. Truong, Journal of Chemical Physics, 102 (1995), 5335. [Full article - PDF 224 K]

42. "A new method for incorporating solvent effect into the classical, ab initio molecular orbital and density functional theory frameworks for arbitrary shape solute", T.N. Truong and E.V. Stefanovich, Chem. Phys. Lett. 240 (1995), 253. [Full article - PDF 4 MB]

41. "POLYRATE 6.5: A new version of a computer program for the calculation of chemical reaction rates for polyatomics", Rozeanne Steckler, Wei-Ping Hu, Yi-Ping Liu, Gillian C. Lynch, Bruce C. Garrett, Alan D. Isaacson, Vasilios S. Melissas, Da-hong Lu, Thanh N. Truong, Sachchida N. Rai, Gene C. Hancock, J.G. Lauderdale, Tomi Joseph, Donald G. Truhlar, Computer Physics Communications, 88 (1995), 341.

40. "Analytical First and Second Energy Derivatives of the Generalized Conductor-like Screening Model for Free Energy of Solvation of Solute", T.N. Truong and E.V. Stefanovich, Journal of Chemical Physics, 103 (1995), 3709. [Full article - PDF 260 K]

39. "Hydration Effects on Reaction Profiles: An Ab Initio Dielectric Continuum Study of the SN2 Cl + CH3Cl Reaction", T.N. Truong and E.V. Stefanovich, Journal of Physical Chemistry, 99 (1995), 14700. [Full article - PDF 9.1 MB]

38. "Optimized atomic radii for quantum dielectric continuum solvation models", E.V. Stefanovich and T.N. Truong, Chemical Physics Letters, 244 (1995), 65. [Full article - PDF 5.6 MB]

37. "Thermal and Vibrational State Selected Rates of the CH4 + Cl --> CH3 + HCl Reaction", W.T. Duncan and T.N. Truong, Journal of Chemical Physics, 103 (1995), 9642. [Full article - PDF 232 K][Errata]

36. "Direct Ab Initio Dynamics Methods for Calculating Thermal Rates of Polyatomic Reactions", Thanh N. Truong, Wendell T. Duncan and Robert L. Bell, for publication in the ACS Symposium Series volume on Density Functional Theory in Chemistry, edited by B. B. Laird, R. Ross and T. Ziegler, based on a symposium held in Anaheim, CA on April 2-6, 1995. [Full article - PDF 8 MB]

35. "A Direct Ab Initio Dynamics Approach for Calculating Thermal Rate Constants Using Variational Transition State Theory and Multidimensional Semiclassical Tunneling Methods. An Application to the CH4 + H2 --> CH3 + H2 Reaction", Thanh N. Truong, Journal of Chemical Physics 100 (1994), 8014. [Full article - PDF 1.5 MB]

34. "A New Direct Ab Initio Dynamics Method for Calculating Thermal Ratio Constants from Density Functional Theory", T. N. Truong and W. Duncan, Journal of Chemical Physics, 101 (1994), 7408. [Full article - PDF 884 K]

33. "Direct Ab Initio Dynamics Calculations of Thermal Rate Constants and Kinetic Isotope Effects for the H + H2O --> OH + H2 Reaction", T. N. Truong and T. J. Evans, Journal of Physical Chemistry 98 (1994), 9558. [Full article - PDF 8.9 MB]

32. "Direct Ab Initio Dynamics Studies of Proton Transfer in Hydrogen Bond Systems", R. Bell and T.N. Truong, Journal of Chemical Physics, 101 (1994), 10442. [Full article - PDF 1.1MB]

31. "MORATE: A Program for Direct Dynamics Calculations of Chemical Reaction Rates by Semiempirical Molecular Orbital Theory", T. N. Truong, D.-h. Lu, G. C. Lynch, Y.-P. Liu, V. S. Mellissas, J. J. P. Stewart, R. Steckler, B. C. Garrett, A. D. Isaacson, A. Gonzalez-Lafont, S. N. Rai, G. C. Hancock, T. Joseph, and D. G. Truhlar, Computer Physics Communications 75 (1993), 143.

30. "POLYRATE: A Computer Program for the Calculation of Chemical Reaction Rates for Polyatomics (Version 5.0)", Y.-P. Liu, G.C. Lynch, W.-P. Hu, V.S. Melissas, R. Steckler, B.C. Garrett, D. Lu, T.N. Truong, A.D. Isaacson, S.N. Rai, G.C. Hancock, J.C. Lauderdale, T. Joseph, and D.G. Truhlar, Quantum Chemistry Program Exchange Bulletin 13 (1993), 28.

29. "Acetylcholinesterase: Electrostatic Steering Increases the Rate of Ligand Binding", R. C. Tan, T. N. Truong, J. A. McCammon, Biochemistry 32 (1993), 401.

28. "Molecular Modeling of the Kinetic Isotope Effect for the [1,5]-Sigmatropic Rearrangement of cis-1,3-Pentadiene", Y.-P Liu, G. C. Lynch, T. N. Truong, D.-h. Lu, D. G. Truhlar, and B. C. Garrett, Journal of American Chemical Society 115 (1993), 2408.

27. "A Test of Density Functional Theory for Dative Bonding Systems", T. A. Holme and T. N. Truong, Chemical Physics Letters 215 (1993), 53. [Full article - PDF 2.9 MB]

26. "Comparative Study of Time Dependent Quantum Mechanical Wavepacket Evolution Methods", T. N. Truong, J. J. Tanner, P. Bala, J. A. McCammon, D. J. Kouri, B. Lesyng, D. K. Hoffman, Journal of Chemical Physics 96, (1992) 2077. [Full article - PDF 948 K]

25. "Ab Initio Studies and Quantum-Classical Molecular Dynamics Simulations for Proton Transfer Processes in Model Systems and in Enzymes", P. Bala, B. Lesyng, T. N. Truong, J. A. McCammon, in the NATO ASI Series volume on The Role of Computational Models and Theories in Biotechnology, edited by J. Bertran (Kluwer, Dorcrecht, 1992), pg. 299.

24. "A Combined Quantum-Classical Dynamics Method for Calculating Thermal Rate Constants of Chemical Reactions in Solution", T. N. Truong, J. A. McCammon, D. Kouri, and D. K. Hoffman, Journal of Chemical Physics 96, (1992) 8136. [Full article - PDF 848 K]

23. "POLYRATE 4: a New Version of a Computer Program for the Calculation of Chemical Reaction Rates for Polyatomics", D.-h. Lu, T. N. Truong, V. S. Melissas, G. C. Lynch, Y.-P. Liu, B. C. Garrett, R. Steckler, A. D. Isaacson, S. N. Rai, G. C. Hancock, J. G. Lauderdale, T. Joseph, and D. G. Truhlar, Computer Physics Communications 71, (1992) 235.

22. "The Definition of Reaction Coordinates for Reaction Path Dynamics", G. Natason, B. C. Garrett, T. N. Truong, T. Joseph, and D. G. Truhlar, Journal of Chemical Physics 94, (1991) 7875. [Full article - PDF 2.1MB]

21. "Direct Dynamics Calculations with MORATE and NDDO Molecular Orbital Theory with Specific Reaction Parameters", A. Gonzalez-Lafont, T. N. Truong, D. G. Truhlar, Journal of Physical Chemistry 95, (1991) 4618.

20. "POLYRATE: A Computer Program for Calculation of Chemical Reaction Rates for Polyatomics (version 2.5)", D.-h. Lu, T. N. Truong, A. D. Isaacson, S. N. Rai, G. C. Hancock, J. G. Lauderdale, T. Joseph, V. S. Melissas, and D. G. Truhlar, B. C. Garrett, and R. Steckler, Quantum Chemistry Program Exchange Bulletin 11, (1991) 13.

19. "Interpolated Variational Transition State Theory: Practical Methods for Estimating Variational Transition State Properties and Tunneling Contributions in Electronic Structure Calculations of Chemical Reaction Rates", A. Gonzalez-Lafont, T. N. Truong, and D. G. Truhlar, Journal of Chemical Physics 95, (1991) 8875. [Full article - PDF 2.4MB]

18. "Direct Dynamics Study of Intramolecular Proton Transfer in Hydrogenoxalate Anion", T. N. Truong, and J. A. McCammon, Journal of American Chemical Society, 113, (1991) 7504.

17. "Variational Transition State Theory with Multidimensional Semiclassical Ground-State Transmission Coefficients: Applications to Secondary Deuterium Kinetic Isotope Effects in Reactions Involving Methane and Chloromethane", D. G. Truhlar, D.-h. Lu, S. C. Tucker, X. G. Zhao, A. Gonzalez-Lafont, T. N. Truong, D. Maurice, Y.-P. Liu, and G. C. Lynch, in the ACS Symposium Series 502, (1992) pg. 16 on Isotope Effects in Chemical Reactions and Photodissociation Processes, edited by J. A. Kaye, based on a symposium held April 18-19, 1991.

1984 -- 1990

16. "A New Ab Initio Potential Energy Surface for H on Ru(0001) and Its Use for Variational Transition State Theory and Semiclassical Tunneling Calculations of the Surface Diffusion of H and D", T. N. Truong, D. G. Truhlar, J. R. Chelikowsky, and M. Y. Chou, Journal of Physical Chemistry 94, (1990) 1973.

15. "Ab Initio Transition State Theory Calculations of the Reaction Rate for OH + CH4 --> H2O + CH3", T. N. Truong and D. G. Truhlar, Journal of Chemical Physics 93, (1990) 1761.

14. "The Effects of Steps, Coupling to Substrate Vibrations, and Surface Coverage on the Surface Diffusion Rates and Kinetic Isotope Effects: Hydrogen Diffusion on Ni", T. N. Truong and D. G. Truhlar, Journal of Chemical Physics 93, (1990) 2125.

13. "The Effects of Steps and Surface Coverage on the Rates and Kinetic Isotope Effects for Reactions Catalyzed by Metallic Surfaces: Chemisorption of H2 on Ni Surfaces", T. N. Truong and D. G. Truhlar, Journal of Physical Chemistry 94, (1990) 8262.

12. "Calculation of Rate Constants and Kinetic Isotope Effects of Dissociative Chemisorption of H2 and D2 on Ni (100), (110), and (111) Surfaces", T. N. Truong, G. Hancock, and D. G. Truhlar, Surface Science 214, (1989) 523.

11. "Transition State Structure, Barrier Height, and Vibrational Frequencies for the Reaction Cl + CH4 --> HCl + CH3", T. N. Truong, D. G. Truhlar, K. K. Baldridge, M. S. Gordon, and R. Steckler, Journal of Chemical Physics 90, (1989) 7137.

10. "Application of the Large-Curvature Tunneling Approximation to Polyatomic Molecules: Abstraction of H or D by Methyl Radical", B. C. Garrett, T. Joseph, T. N. Truong, and D. G. Truhlar, Chemical Physics 136, (1989) 271.

9. "Embedded Diatomics-in-Molecules (EDIM): A Method to Include Delocalized Electronic Interactions in the Treatment of Covalent Chemical Reactions at Metal Surfaces", T. N. Truong, D. G. Truhlar, and B. C. Garrett, Journal of Physical Chemistry 93, (1989) 8227.

8. "Surface Diffusion of H, D, T on a Metal Surface: The Role of Metal Motions in the Kinetic Isotope Effects", T. N. Truong and D. G. Truhlar, Journal of Chemical Physics 88, (1988) 6611.

7. "Surface Diffusion of Hydrogen on Copper: The Effect of Phonon-Adsorbate Coupling on the Diffusion Rate", T. N. Truong and D. G. Truhlar, Journal of Physical Chemistry 91, (1987) 6229.

6. "Potential Primary Pyrolysis Processes of Methylsilane", M. S. Gordon, T. N. Truong, Chemical Physics Letters 142, (1987) 110.

5. "Potential Primary Pyrolysis Processes of Disilane", M. S. Gordon, T. N. Truong, E. K. Bonderson, Journal of American Chemical Society 108, (1986) 1421.

4. "Theoretical Studies of Reactions of H2SiNH and Its Isomer HSiNH2", T. N. Truong and M. S. Gordon, Journal of American Chemical Society 108, (1986) 1775.

3. "Thermal Decomposition Pathways of Ethane", M. S. Gordon, T. N. Truong, and J. A. Pople, Chemical Physics Letters 132, (1986) 245.

2. "Studies of Silicon-Phosphorus Bonding", K. J. Dykema, T. N. Truong, and M. S. Gordon, Journal of American Chemical Society 107, (1985) 4535.

1. "Theoretical Studies of Polyvinyl-Substituted Carbenium and Silylenium Ions", T. N. Truong, M. S. Gordon, and P. Boudjouk, Organometallics 3, (1984) 484.