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Complete Publications List

1. P.J. Rossky and M. Karplus, "The Enumeration of Goldstone Diagrams in Many-Body Perturbation Theory," J. Chem. Phys. 64, 1596 (1976).

2. P.J. Rossky and M. Karplus, "Model Perturbation Theoretic Calculations with Finite Continuum Basis Sets," J. Chem. Phys. 67, 5419 (1977).

3. P.J. Rossky and A. Rahman, "Molecular Dynamics of a Dipeptide in Water," in Report on the 1976 workshop, Models for Protein Dynamics, Centre Europeen de Calcul Atomique et Moleculaire, Universite de Paris XI, France (1977).

4 P.J. Rossky, J.D. Doll, and H.L. Friedman, "Brownian Dynamics as Smart Monte Carlo Simulation," J. Chem. Phys. 69, 4628 (1978).

5. P.J. Rossky, M. Karplus, and A. Rahman, "A Model for Simulation of an Aqueous Dipeptide Solution," Biopolymers 18, 825 (1979).

6. P.J. Rossky and M. Karplus, "Solvation. A Molecular Dynamics Study of a Dipeptide in Water," J. Am. Chem. Soc. 101, 1913 (1979).

7. P.J. Rossky and H.L. Friedman, "Benzene-Benzene Interaction in Aqueous Solution," J. Phys. Chem. 84, 587 (1980).

8. P.J. Rossky and H.L. Friedman, "Accurate Solutions to Integral Equations Describing Weakly Screened Ionic Systems," J. Chem. Phys. 72, 5694 (1980).

9. P.J. Rossky and M. Karplus, "Generalized Perturbed Hartree-Fock Theory," J. Chem. Phys. 72, 6085 (1980).

10. M. Karplus and P.J. Rossky, "Solvation: A Molecular Dynamics Study of a Dipeptide in Water," in ACS Symposium Series, Vol. 127, Water in Polymers (ACS, Washington, D.C., 1980).

11. P.J. Rossky, J.B. Dudowicz, and H.L. Friedman, "Ion Triples in 2-2 Electrolytes," in Proceedings of the National Resource for Computation in Chemistry workshop, "Problem of Long Range Forces in the Computer Simulation of Condensed Media," January 1980, NRCC Proceedings No. 9 (1980).

12. P.J. Rossky, J.B. Dudowicz, B.L. Tembe, and H.L. Friedman, "Ionic Association in Model 2-2 Electrolyte Solutions," J. Chem. Phys. 73, 3372 (1980).

13. P.J. Rossky and W.D.T. Dale, "Generalized Recursive Solutions to Ornstein-Zernike Integral Equations," J. Chem. Phys. 73, 2457 (1980).

14. P.J. Rossky and M. Karplus, "Spin Dependent Properties of Perturbed Wave Functions: An Analytic Comparison of the Exact, UHF, and Spin-Projected UHF States," J. Chem. Phys. 73, 6196 (1980).

15. M. Karplus and P.J. Rossky, "Solvation of a Dipeptide by Water," Ann. N.Y. Acad. Sci. 367, 151 (1981).

16. F. Hirata and P.J. Rossky, "On the Interpretation of Solute Induced Solvent Structure," J. Chem. Phys. 74, 5324 (1981).

17. F. Hirata and P.J. Rossky, "A Realization of 'V-Structure' in Liquid Water," J. Chem. Phys. 74, 6867 (1981).

18. F. Hirata and P.J. Rossky, "An Extended RISM Equation for Molecular Polar Fluids," Chem. Phys. Letters 83, 329 (1981).

19. F. Hirata, B.M. Pettitt, and P.J. Rossky, "Application of an Extended RISM Equation to Dipolar and Quadrupolar Fluids," J. Chem. Phys. 77, 509 (1982).

20. B.M. Pettitt and P.J. Rossky, "Integral Equation Predictions of Liquid State Structure for Waterlike Intermolecular Potentials," J. Chem. Phys. 77, 1451 (1982).

21. P.J. Rossky and F. Hirata, "The Contribution of High Frequency Intermolecular Motions to the Structure of Liquid Water," ACS Advances in Chemistry Series, 204, Molecular Based-Study of Fluids (American Chemical Society, Washington, D.C., 1983).

22. F. Hirata, P.J. Rossky, and B.M. Pettitt, "The Interionic Potential of Mean Force in a Molecular Polar Solvent from an Extended RISM Equation," J. Chem. Phys. 78, 4133 (1983).

23. B.M. Pettitt and P.J. Rossky, "The Contribution of Hydrogen Bonding to the Structure of Liquid Methanol," J. Chem. Phys. 78, 7296 (1983).

24. R.J. Bacquet and P.J. Rossky, "Corrections to the HNC Equation for Associating Electrolytes," J. Chem. Phys. 79, 1419 (1983).

25. P.J. Rossky and D.A. Zichi, "Molecular Librations and Solvent Orientational Correlations in Hydrophobic Phenomena," Faraday Symp. No. 17 - The Hydrophobic Interaction (Royal Society of Chemistry, London, 1983).

26. P.J. Rossky, "Inconsistent Dielectric Behavior of Proposed Hamiltonian Models for Ionic Solutions," Mol. Phys. 48, 615 (1983).

27. B.M. Pettitt, P.J. Rossky, and G. Stell, "The Coupling of Long and Short Range Correlations in ISM Liquids," Mol. Phys. 50, 1263 (1983).

28. R.A. Kuharski and P.J. Rossky, "Quantum Mechanical Contributions to the Structure of Liquid Water," Chem. Phys. Letters 103, 357 (1984).

29. P.J. Rossky, "Ionic Distribution Around Rod-like Polyelectrolytes," Report on NATO/CECAM Advanced Research Workshop: "Nucleic Acid Conformations, Structure and Dynamics," W. Olson, ed. (CECAM, Paris, 1984).

30. P.J. Rossky and R.A. Chiles, "A Complete Integral Equation Formulation in the Interaction Site Formalism," Mol. Phys. 51, 661 (1984).

31. C.Y. Lee, J.A. McCammon, and P.J. Rossky, "The Structure of Liquid Water at an Extended Hydrophobic Surface," J. Chem. Phys. 80, 4448 (1984).

32. R.J. Bacquet and P.J. Rossky, "Ionic Atmosphere of Rodlike Polyelectrolytes: A Hypernetted Chain Study," J. Phys. Chem. 88, 2660 (1984).

33. R.A. Kuharski and P.J. Rossky, "Molecular Dynamics Study of Solvation in a Urea-Water Solution," J. Am. Chem. Soc. 106, 5786 (1984).

34. R.A. Kuharski and P.J. Rossky, "Solvation of Hydrophobic Species in Aqueous Urea Solution: A Molecular Dynamics Study," J. Am. Chem. Soc. 106, 5794 (1984).

35. M. Berkowitz, A. Karim. J.A. McCammon, and P.J. Rossky, "Sodium Chloride Ion Pair Interaction in Water: Computer Simulation," Chem. Phys. Letters 105, 577 (1984).

36. R.A. Chiles and P.J. Rossky, "Evaluation of Reaction Free Energy Surfaces in Aqueous Solution: An Integral Equation Approach," J. Am. Chem. Soc. 106, 6867 (1984).

37. H.L. Friedman and P.J. Rossky, "Bjerrum's Theory of Ion Pairing. Thermodynamic and Structural Aspects Compared with Accurate Results for the Same Models," in Report of the J.N. Brønsted and Niels Bjerrum Centenary Symposium, Danish Chemical Society (1984).

38. C.S. Murthy, R.J. Bacquet, and P.J. Rossky, "Ionic Distributions Near Polyelectrolytes. A Comparison of Theoretical Approaches," J. Phys. Chem. 89, 701 (1985).

39. R.A. Kuharski and P.J. Rossky, "A Quantum Mechanical Study of Structure in Liquid H2O and D2O," J. Chem. Phys. 82, 5164 (1985).

40. R.A. Kuharski and P.J. Rossky, "The Contribution of Intramolecular Vibrations to the Observed Structure of Liquid Water," J. Chem. Phys. 82, 5289 (1985).

41. D.A. Zichi and P.J. Rossky, "The Equilibrium Solvation Structure for the Solvent-Separated Hydrophobic Bond," J. Chem. Phys. 83, 797 (1985).

42. P.J. Rossky, "Theoretical Studies of Aqueous Solution Structure," Pure and Applied Chem. 57, 1043 (1985).

43. P.J. Rossky, "The Structure of Polar Molecular Fluids," Ann. Rev. Phys. Chem. 36, 321 (1985).

44. D.A. Zichi and P.J. Rossky, "Solvent Molecular Dynamics in Regions of Hydrophobic Hydration," J. Chem. Phys. 84, 2814 (1986).

45. D.A. Zichi and P.J. Rossky, "Solvent Isotope Effects on the Thermodynamics of Hydrophobic Hydration," J. Chem. Phys. 84, 2823 (1986).

46. D.A. Zichi and P.J. Rossky, "Molecular Conformational Equilibria in Liquids," J. Chem. Phys. 84, 1712 (1986).

47. B.M. Pettitt and P.J. Rossky, "Alkali Halides in Water: Ion-Solvent Correlations and Ion-Ion Potentials of Mean Force at Infinite Dilution," J. Chem. Phys. 84, 5836 (1986).

48. P.J. Rossky, J. Schnitker, and R.A. Kuharski, "Quantum Simulations of Aqueous Systems," J. Stat. Phys. 43, 949 (1986).

49. J.S. Schnitker, P.J. Rossky, and G. Kenney-Wallace, "Electron Localization in Liquid Water: A Computer Simulation Study of Microscopic Trapping Sites," J. Chem. Phys. 85, 2986 (1986).

50. B.M. Pettitt, M. Karplus, and P.J. Rossky, "An Integral Equation Model for Aqueous Solvation of Polyatomic Solutes: Application to the Determination of the Free Energy Surface for the Internal Motion of Biomolecules," J. Phys. Chem. 90, 6335 (1986).

51. B.M. Pettitt and P.J. Rossky, "New Approaches to Solvent-mediated Molecular Interactions," Israel J. Chem. 27, 156 (1986).

52. P.J. Rossky, "Hydrophobic and Ionic Hydration Phenomena," Ann. N.Y. Acad. Sci. 482, 115 (1986).

53. J. Schnitker and P.J. Rossky, "An Electron-Water Pseudopotential for Condensed Phase Simulation," J. Chem. Phys. 86, 3462 (1987).

54. J. Schnitker and P.J. Rossky, "Quantum Simulation Study of the Hydrated Electron," J. Chem. Phys. 86, 3471 (1987).

55. W.L. Jorgensen, J.K. Buckner, S.E. Huston, and P.J. Rossky, "Hydration and Energetics for (CH3)3CCl Ion Pairs in Aqueous Solution," J. Am. Chem. Soc. 109, 1891 (1987).

56. M. R. Reddy, P. J. Rossky and C.S. Murthy, "Counterion Spin Relaxation in DNA Solutions: A Stochastic Dynamics Simulation Study," J. Phys. Chem. 91, 4923 (1987).

57. S.H. Lee and P.J. Rossky, "Molecular Dynamics Analysis of Perturbed Water Near Lennard-Jones Solid Surfaces," Proc. of the 10th Korean Scientists and Engineers Conf., 150 (1987).

58. R. Bacquet and P.J. Rossky, "Ionic Distributions and Competitive Association in DNA/Mixed Salt Solutions," J. Phys. Chem. 92, 3604 (1988).

59. J.S. Schnitker, A.K. Motakabbir, P.J. Rossky, and R.A. Friesner, "An A Priori Calculation of the Optical Absorption Spectrum of the Hydrated Electron," Phys. Rev. Letters 60, 456 (1988).

60. P.J. Rossky and J.S. Schnitker, "The Hydrated Electron: Quantum Simulation of Structure, Spectroscopy, and Dynamics," J. Phys. Chem. 92, 4277 (1988).

61. P.J. Rossky, "Perspectives from Recent Results on Ionic Hydration and Ionic Interactions in Water" in Report on the Workshop "Electrostatics in Macromolecular Recognition Processes," CECAM, Paris (1988).

62. K.A. Motakabbir and P.J. Rossky, "On the Nature of Pre-existing States for an Excess Electron in Water," Chem. Phys. 129, 253 (1989).

63. S.E. Huston, P.J. Rossky, and D.A. Zichi, "Hydration Effects on SN2 Reactions: An Integral Equation Study of Free Energy Surfaces and Corrections to Transition State Theory," J.Am. Chem. Soc. 111, 5680 (1989).

64. K.A. Motakabbir, J. Schnitker, and P.J. Rossky, "Transient Photophysical Hole-Burning Spectroscopy of the Hydrated Electron: A Quantum Dynamical Simulation," J. Chem. Phys. 90, 6916 (1989).

65. P.J. Rossky and S.H. Lee, "Structure and Dynamics of Water at Interfaces," Chemica Scripta 29A, 93 (1989).

66. S.E. Huston and P.J. Rossky, "Free Energies of Association for the Sodium- Dimethyl Phosphate Ion Pair in Aqueous Solution," J. Phys. Chem. 93, 7888 (1989).

67. J. Schnitker and P.J. Rossky, "Excess Electron Migration in Liquid Water," J. Phys. Chem. 93, 6965 (1989).

68. P.J. Rossky, "Quantum Simulation of Ultrafast Spectroscopy," J. Opt. Soc. Am. B 7, 1727 (1990).

69. P.J. Rossky, C.S. Murthy, and R. Bacquet "The Ionic Environment of Rod-like Polyelectrolytes," in Micellar Solutions and Microemulsions: Structure, Dynamics., and Statistical Thermodynamics S.-H. Chen and R. Rajagopalan, (eds.), Springer-Verlag, New York (1990).

70. B.M. Pettitt and P.J. Rossky, "Modeling of Solvation Effects in Biopolymer Solutions," in Theoretical Biochemistry and Molecular Biophysics, D. L. Beveridge and R. Lavery, (eds.), Adenine Press (1991).

71. P.J. Rossky, "Quantum Effects in Hydrogen Bonded Liquid," in Proceedings of NATO ASI: Hydrogen Bonded Liquids, J. Texeira and J. C. Dore, (eds.), Kluwer, Dordrecht, The Netherlands (1991).

72. F.A. Webster, P.J. Rossky, and R.A.. Friesner, "Nonadiabatic Processes in Condensed Matter: Semi-Classical Theory and Implementation," Computer Physics Communications 63, 494 (1991).

73. F. Webster, J. Schnitker, M. Friedrichs, R.A. Friesner, and P.J. Rossky, "Solvation Dynamics of the Hydrated Electron: A Nonadiabatic Quantum Simulation," Phys. Rev. Letters 66, 3172 (1991).

74. G.S. Del Buono, P.J. Rossky, and J. Schnitker, "Model Dependence of Quantum Isotope Effects in Liquid Water," J. Chem. Phys. 95, 3728 (1991).

75. L.X. Dang, B.M. Pettitt, and P.J. Rossky, "On the Correlation Between Like Ion Pairs in Water," J. Chem. Phys. 96, 4046 (1992).

76. K.A. Motakabbir, J. Schnitker, and P.J. Rossky, "A Comparison of Classical and Quantum Analyses of Electron Localization Sites in Liquid Water" J. Chem. Phys. 97, 2055 (1992).

77. G.S. Del Buono, P.J. Rossky, and T.H. Murphrey, "Diffusive Transport of the Hydrated Electron: A Pseudoclassical Model," J. Phys. Chem. 96, 7761 (1992).

78. L.R. Corrales and P.J. Rossky, "A Novel Semi-Empirical Potential for Covalently Bonded Materials," Chem. Phys. Letters 194, 363 (1992).

79. W.S. Sheu and P.J. Rossky, "The Electronic Dynamics of Photoexcited Aqueous Iodide," Chem. Phys. Letters 202, 186 (1993).

80. S.W. Chen and P.J. Rossky, "The Potential of Mean Force for a Sodium-Dimethyl Phosphate Ion Pair in Aqueous Solution : A Further Test of the Extended RISM Theory", J. Phys. Chem., J. Phys. Chem. 97, 6078 (1993).

81. E. Keszei, S. Nagy, T.H. Murphrey, and P.J. Rossky, "Kinetic Analysis of Computer Experiments on Electron Hydration Dynamics", J. Chem. Phys. 99, 2004 (1993).

82. R.C. Dorfman, M.E. Morrison, W.D. Clendening, D. Kiserow, P.J. Rossky, & S.E. Webber, "Fluorescence Quenching Experiments in a Restricted Reaction Space: The Effect of Ionic Strength on the Reaction Rate and on the Distribution of Ions Around a Polyelectrolyte", Polym. Preprints 34 (1), 1028 (1993).

83. T.H. Murphrey and P.J. Rossky, "The Role of Solvent Intramolecular Modes on Excess Electron Solvation Dynamics", J. Chem. Phys. 99, 515 (1993).

84. S.W. Chen and P.J. Rossky, "Influence of Solvent and Counterion on 23Na+ Spin Relaxation In Aqueous Solution", J. Phys. Chem. 97, 10803 (1993).

85. W.S. Sheu and P.J. Rossky, "Dynamics of Electron Photodetachment from an Aqueous Halide Ion", Chem. Phys. Letters 213, 233 (1993).

86. W.S. Sheu and P.J. Rossky, "Charge-Transfer-to-Solvent Spectra of an Aqueous Halide Revisited via Computer Simulation," J. Am. Chem. Soc. 115, 7729 (1993).

87. E. Keszei, T.H. Murphrey, and P.J. Rossky, "Kinetic Analysis of Computer and Laboratory Experiments on Electron Hydration," in Ultrafast Reaction Dynamics and Solvent Effects, Y. Gauduel and P.J. Rossky, eds., A.I.P. New York (1994).

88. P.J. Rossky, T.H. Murphrey, and W.S. Sheu, "Quantum Simulation of Electronic Dynamics in Solution," in Ultrafast Reaction Dynamics and Solvent Effects, Y. Gauduel and P.J. Rossky, eds., A.I.P., New York (1994).

89. Y. Gauduel and P.J. Rossky, (eds.), Ultrafast Reaction Dynamics and Solvent Effects, A.I.P., New York (1994).

90. P.J. Rossky, T.H. Murphrey, and W.S. Sheu, "Simulation of Electronic Spectroscopy and Relaxation in Aqueous Solution," in Reaction Dynamics in Condensed Phases and Clusters, J. Jortner, R.D. Levine, and B. Pullman, eds., Kluwer Acad. Publishers, Dordrecht, The Netherlands (1994).

91. F. Webster, E.T. Wang, P.J. Rossky, and R.A. Friesner, "Stationary Phase Surface Hopping for Non-Adiabatic Dynamics: Two State Systems," J. Chem. Phys. 100, 4835 (1994).

92. S.H. Lee and P.J. Rossky, "A Comparison of the Structure and Dynamics of Liquid Water at Hydrophobic and Hydrophilic Surfaces - a Molecular Dynamics Simulation Study," J. Chem. Phys. 100, 3334 (1994).

93. B.J. Schwartz and P.J. Rossky, "Hydrated Electrons as a Probe of Local Anisotropy: Simulations of Ultrafast Polarization-Dependent Spectral Hole-Burning," Phys. Rev. Letters 72, 3282 (1994).

94. B.J. Schwartz and P.J. Rossky, "The Dynamical Elements of Transient Spectral Holeburning of the Hydrated Electron", J. Phys. Chem. 98, 4489 (1994).

95. M.E. Morrison, R.C. Dorfman, W.D. Clendening, D.J. Kiserow, P.J. Rossky, and S.E. Webber, "Quenching Kinetics of Anthracene Covalently Bound to a Polyelectrolyte: Part I, The Effects of Ionic Strength", J. Phys. Chem. 98, 5534 (1994).

96. P.B. Balbuena, K.P. Johnston, and P.J. Rossky, "Molecular Simulation of a Chemical Reaction in Supercritical Water", J. Am. Chem. Soc. 116, 2689 (1994).

97. P.J. Rossky and J.D. Simon, "Dynamics of Chemical Processes in Polar Solvents," Nature 370, 263 (1994).

98. P.J. Rossky, "Structural and Dynamical Quantum Effects in Aqueous Solution," in Hydrogen Bond Networks, M.-C. Bellissent-Funel and J.C. Dore, eds., NATO ASI Series, Kluwer Acad. Publishers, Dordrecht, The Netherlands (1994).

99. P.J. Rossky, "Structure and Dynamics of Water at Interfaces," in Hydrogen Bond Networks, M.-C. Bellissent-Funel and J.C. Dore, eds., NATO ASI Series, Kluwer Acad. Publishers, Dordrecht, The Netherlands (1994).

100. G.S. Del Buono, T.S. Cohen, and P.J. Rossky, "Effects of Long-Range Interactions on the Dynamics of Ions in Aqueous Solution", J. Mol. Liq. 60, 221 (1994).

101. P.J. Rossky, K.A. Sharp, B. Honig, and S.K. Kumar, Comment on "Solvation of large molecules: some exact results on the dependence on volume and surface area of the solute," by A. Ben-Naim, Biophys. Chem. 51, 212 (1994).

102. B.J. Schwartz and P.J. Rossky, "Aqueous Solvation Dynamics with a Quantum Mechanical Solute: Computer Simulation Studies of the Photoexcited Hydrated Electron," J. Chem. Phys. 101, 6902 (1994).

103. B.J. Schwartz and P.J. Rossky, "Pump-Probe Spectroscopy of the Hydrated Electron: A Quantum Molecular Dynamics Simulation," J. Chem. Phys. 101,.6917 (1994).

104. S.J. Rosenthal, B.J. Schwartz, and P.J. Rossky, "Calculated Photon Echo Signals for the Aqueous Solvated Electron: The Origin of Ultrafast Electronic Dephasing," Chem. Phys. Letters 229, 443 (1994).

105. S.Y. Sheu, W.S. Sheu, and P.J. Rossky, "Quantum Molecular Dynamics," J. Chinese Chem. Soc. 52, 170 (1994).

106. P.J. Rossky, B.J. Schwartz, and W.S. Sheu, "Electronic Relaxation Dynamics in Solution," in Ultrafast Phenomena IX, P.F. Barbara, W.H. Knox, G.A. Mourou, and A.H. Zewail, eds., Springer-Verlag Publishers, Heidelberg, Germany (1994).

107. B.J. Schwartz and P.J. Rossky, "Polarized Ultrafast Transient Spectroscopy of the Hydrated Electron: Quantum Nonadiabatic Molecular-Dynamics Simulation," in Ultrafast Phenomena IX, P.F. Barbara, W.H. Knox, G.A. Mourou, and A.H. Zewail, eds., Springer-Verlag Publishers, Heidelberg, Germany (1994).

108. E. Keszei, T.H. Murphrey and P.J. Rossky, "Electron Hydration Dynamics: Simulation Results Compared to Pump and Probe Experiments," J. Phys. Chem. 99, 22 (1995).

109. T.H. Murphrey and P.J. Rossky, "Quantum Dynamics Simulation with Approximate Eigenstates," J. Chem. Phys. 103, 6665 (1995).

110. P.B. Balbuena, K.P. Johnston, and P.J. Rossky, "Computer Simulation of an SN2 Reaction in Supercritical Water," J. Phys. Chem. 99, 1554 (1995).

111. B.J. Schwartz and P.J. Rossky, "An Exploration of the Relationship Between Solvation Dynamics and Spectrally Determined Solvent Response Functions by Computer Simulation," J. Phys. Chem. 99, 2953 (1995).

112. L.W. Flanagin, P.B. Balbuena, K.P. Johnston, and P.J. Rossky, "Temperature and Density Effects on an SN2 Reaction in Supercritical Water," J. Phys. Chem. 99, 5196 (1995).

113. S.K. Kumar, I. Szleifer, K. Sharp, P.J. Rossky, R. Friedman, and B. Honig, "Size Dependence of Transfer Free Energies. I. A. Flory Huggins Approach," J. Phys. Chem. 99, 8382 (1995).

114. E.R. Bittner and P.J. Rossky, "Quantum Decoherence in Mixed Quantum-classical systems: Nonadiabatic Processes," J. Chem. Phys. 103, 8130 (1995).

115. B.J. Schwartz and P.J. Rossky, "The Interplay of Dielectric and Mechanical Relaxation in Solvation Dynamics," J. Mol. Liq. 65/66, 23 (1995).

116. K.P. Johnston, P.B. Balbuena, T. Xiang, and P.J. Rossky, "Simulation and Spectroscopy of Solvation in Water from Ambient to Supercritical Conditions," in Innovations in Supercritical Fluids, K. W. Hutchenson and N. R. Foster, eds., ACS, Washington, D.C. (1995).

117. P.B. Balbuena, L.W. Flanagin, K.P. Johnston, and P.J. Rossky, "Solvation of species of varying polarity in supercritical water: a computer simulation study," in Physical Chemistry of Aqueous Systems: Meeting the Needs of Industry, H. J. White, Jr., J. V. Senders, D. B. Neumann, and J. C. Bellows, eds., Begell House, New York (1995).

118. G.E. Bennett, P.J. Rossky, and K.P. Johnston, "Continuum Electrostatics Model for an SN2 Reaction in Supercritical Water," J. Phys. Chem. 99, 16136 (1995).

119. W.-S. Sheu and P.J. Rossky, "Electronic and Solvent Relaxation Dynamics of a Photoexcited Aqueous Halide," J. Phys. Chem. 100, 1295 (1996).

120. K.A. Sharp, S. Kumar, P.J. Rossky, R. Friedman, and B. Honig, "Size Dependence of Transfer Free Energies. II Hard Sphere Models," J. Phys. Chem. 100, 14166 (1996)

121. P.B. Balbuena, K.P. Johnston, and P.J. Rossky, "Molecular Dynamics Simulation of Electrolyte Solutions in Ambient and Supercritical Water: 1. Ion Solvation," J. Phys. Chem. 100, 2706 (1996).

122. P.B. Balbuena, K.P. Johnston, and P.J. Rossky, "Molecular Dynamics Simulation of Electrolyte Solutions in Ambient and Supercritical Water: 2. Relative Acidity of HC1," J. Phys. Chem. 100, 2716 (1996).

123. K.P. Johnston, G.E. Bennett, P.B. Balbuena, and P.J. Rossky, "Continuum Electrostatics Model for Ion Solvation and Relative Acidity of HCl in Supercritical Water," J. Amer. Chem. Soc. 118, 6746 (1996).

124. E.R. Bittner, B.J. Schwartz, and P.J. Rossky, "Quantum Decoherence: a Consistent Histories Treatment of Condensed Phase Nonadiabatic Quantum Molecular Dynamics," J. Mol. Structure 389, 203 (1997).

125. B.J. Schwartz, E.R. Bittner, O.V. Prezhdo, and P.J. Rossky, "Quantum Decoherence and the Isotope Effect in Condensed Phase Nonadiabatic Molecular Dynamics Simulations," J. Chem. Phys. 104, 5942 (1996).

126. B.J. Schwartz and P.J. Rossky, "The Isotope Effect in Solvation Dynamics and Nonadiabatic Relaxation: A Quantum Simulation Study of the Photoexcited Solvated Electron D2O, " J. Chem. Phys. 105, 6997 (1996).

127. O.V. Prezhdo and P.J. Rossky, "Solvent Mode Participation in the Nonradiative Relaxation of the Hydrated Electron," J. Phys. Chem. 100, 17094 (1996).

128. O.V. Prezhdo and P.J. Rossky, "Mean Field Molecular Dynamics with Surface Hopping", J. Chem. Phys. 107, 825 (1997).

129. L. Turi, A. Mosyak, and P. J. Rossky, "Equilibrium Structure, Fluctuations, and Spectroscopy of a Solvated Electron in Methanol", J. Chem. Phys. 107, 1970 (1997).

130. O.V. Prezhdo and P.J. Rossky, "Evaluation of Quantum Transition Rates from Quantum Classical Molecular Dynamics Simulation", J. Chem. Phys. 107, 5863 (1997).

131. L.W. Flanagin, P.B. Balbuena, K.P. Johnston and P.J. Rossky, "Ion Solvation in Supercritical Water Based on an Adsorption Analogy", J. Phys. Chem. 101, 7998 (1997).

132. C.M. Cortis, P.J. Rossky, R.A. Friesner, "A Three-Dimensional Reduction of The Ornstein-Zernicke Equation for Molecular Liquids", J. Chem. Phys., 107, 6400 (1997).

133. E.R. Bittner and P.J. Rossky, "Decoherent Histories and Non-adiabatic Quantum Molecular Dynamics Simulations", J. Chem. Phys. 107, 8611 (1997).

134. A. Mosyak, P.J. Rossky, and L. Turi, "A Dynamical Analysis of Energy Level Fluctuations for an Excess Electron in Methanol", Chem. Phys. Letters, 282, 239 (1998).

135. D.K. Phelps, P.J. Rossky and C.B. Post, "Influence of an Antiviral Compound on the Temperature Dependence of Viral Protein Flexibility and Packing: a Molecular Dynamics Study", J. Mol. Biol., 276(2), 331 (1998).

136. P.J. Rossky, "Non-adiabatic Quantum Dynamics Simulation Using Classical Baths", in Classical and Quantum Dynamics in Condensed Phase Simulations, B.J. Berne, G. Ciccotti, and D.F. Coker, eds., World Scientific, Singapore (1998).

137. P.B. Balbuena, K.P. Johnston, P.J. Rossky, and J-K. Hyun, "Aqueous Ion Transport Properties and Water Reorientation Dynamics from Ambient to Supercritical Conditions", J. Phys. Chem., 102, 3806 (1998).

138. Y-K. Cheng and P. J. Rossky, "Surface Topography Dependence of Biomolecular Hydrophobic Hydration", Nature, 392, 696 (1998).

139. O. V. Prezhdo and P.J. Rossky, "Relationship between quantum decoherence times and solvation dynamics in condensed phase chemical systems", Phys. Rev. Letters (in press).

140. A. A. Mosyak, O. V. Prezhdo, and P. J. Rossky, "Solvation dynamics of an excess electron in methanol and water", J. Chem. Phys. 109, 6390 (1998).

141. A. P. Alivisatos, P. F. Barbara, A. W. Castleman, J. Chang, D. A. Dixon, M. L. Klein, G. L. McLendon, J. S. Miller, M. A. Ratner, P. J. Rossky, S. I. Stupp, and M. E. Thompson, "From Molecules to Materials: Current Trends and Future Directions", Advanced Materials, 10, 1297 (1998).

142. Y-K Cheng, W-S Sheu, P. J. Rossky, "Hydrophobic Hydration of Amphipathic Peptides", Biophys. J. 76, 1734 (1999).

143. D. Lockwood, P J. Rossky, "Evaluation of Functional Group Contributions to Excess Volumetric Properties of Solvated Molecules", J. Phys. Chem. 103, 1982 (1999).

144. L. Turi, P. J. Rossky, "Non-Linear Response and Hydrogen-bond dynamics for Electron Solvation in Methanol", Chem. Phys Letters. 316, 465 (2000).

145. P. Minary, L. Turi, P. J. Rossky, "Non-adiabatic Molecular Dynamics Simulation of Photoexcitation Experiments for the Solvated Electron in Methanol", J. Chem Phys. 110, 10953 (1999).

146. A. A. Mosyak, O. V. Prezhdo, P. J. Rossky, "The Role of Specific Solvent Modes in the Non-Radiative Relaxation of an Excess Electron in Methanol", J. Mol. Structure 485-486, 545 (1999).

147. K. P. Johnston, P. J. Rossky, "Solution Chemistry in Supercritical Water: Spectroscopy and Simulation", in Supercritical Fluids, Kluwer, Dordrecht, eds., NATO ASI Series, 323 (2000).

148. P. J. Rossky, Perspectives on "Correlation in the Motion of Atoms in Liquid Argon" by A. Rahman. [Phys. Rev. 136, 405 (1964)]. Theoretical Chemistry Accounts, New Century Issue 103, 263 (2000)

149. Y-K Cheng P. J. Rossky, "The Effect of Vicinal Polar and Charged Groups on Hydrophobic Hydration", Biopolymers 50, 742 (1999).

150. J. Lobaugh, P. J. Rossky, "Solvent and Intramolecular Effects on the Absorption Spectrum of Betaine-30", J. Phys. Chem. 104, 899 (2000).

151. J. Lobaugh, P. J. Rossky, "Computer Simulation of the Excited State Dynamics of Betaine-30 in Acetonitrile", J. Phys. Chem. 103, 9432 (1999).

152. P. J. Rossky, K. P. Johnson, "Chemistry in Supercritical Water: Insights from Theory and Simulation", Tremaine, P.R., Hill, P.G., Irish, D.E., Balakrishnam, P.V. (Eds.), Steam, Water & Hydrothermal Systems: Physics & Chemistry Meeting the Needs of Industry, NRC Research Press, Ottawa, Canada, 391 (2000).

153. P. J. Rossky, Review of Electron Transfer: From Isolated Molecules to Biomolecules. Part One and Part Two. Edited by J. Jortner and M. Bixon. Volumes 106 and 107. Advances in Chemical Physics, J. Am. Chem. Soc. 122, 548 (2000).

154. D. M. Lockwood, P. J. Rossky, R. M. Levy, "Functional Group Contributions to Partial Molar Compressibilities of Alcohols in Water", J. Phys. Chem. B 104, 4210 (2000).

155. D. Hu, J. Yu, K. Wong, B. Bagchi, P. J. Rossky, P. F. Barbara, "Collapse of Stiff Conjugated Polymers with Chemical Defects into Ordered, Cylindrical Conformations", Nature 405, 1030 (2000).

156. C. Carey, Y-K Cheng, P.J. Rossky, "Hydration Structure of the a-Chymotrypsin Substrate Binding Pocket: the Impact of Constrained Geometry", Chemical Physics (Special Issue on Water Research) 258, 415 (2000)

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