J. Phys. Chem. B 2004, 108, 6525-6528
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Publications of Hans C. Andersen 1. Andersen, H. C.; Oppenheim, I. Modified Langevin Equation for the Description of Brownian Motion. J. Math. Phys. 1963, 4, 1367. 2. Andersen, H. C.; Oppenheim, I.; Shuler, K. E.; Weiss, G. H. Exact Conditions for the Preservation of a Canonical Distribution in Markovian Relaxation Processes. J. Math. Phys. 1964, 5, 522. 3. Andersen, H. C.; Oppenheim, I.; Shuler, K. E.; Weiss, G. H. Nonequilibrium Thermodynamics of Canonically Invariant Relaxation Processes. J. Chem. Phys. 1964, 41, 3012. 4. Andersen, H. C.; Oppenheim, I. Derivation of the Boltzmann Equation for a Dilute, Quantum-Mechanical, Slightly Inhomogeneous Gas. Ann. Phys. (N.Y.) 1968, 48, 1. 5. Andersen, H. C. Derivation of Hydrodynamic Equations from the Boltzmann Equation, In Kinetic Processes in Gases and Plasmas; Hochstim, A. R., Ed.; Academic Press: New York, 1969. 6. Andersen, H. C.; Oppenheim, I. Derivation of the Waldmann-Snider Transport Equation for Molecular Gases. Ann. Phys. (N.Y.) 1970, 57, 991. 7. Andersen, H. C.; Chandler, D. Mode Expansion in Equilibrium Statistical Mechanics. I. General Theory and Application to the Classical Electron Gas. J. Chem. Phys. 1970, 53, 547. 8. Chandler, D.; Andersen, H. C. Mode Expansion in Equilibrium Statistical Mechanics. II. A Rapidly Convergent Theory of Ionic Solutions. J. Chem. Phys. 1971, 54, 26. 9. Andersen, H. C.; Pecora, R. Kinetic Equations for Orientational and Shear Relaxation and Depolarized Light Scattering in Liquids. J. Chem. Phys. 1971, 54, 2584. 10. Weeks, J. D.; Chandler, D.; Andersen, H. C. The Role of Repulsive Forces in Determining the Equilibrium Structure of Simple Liquids. J. Chem. Phys. 1971, 54, 5237. 11. Andersen, H. C.; Chandler, D. Mode Expansion in Equilibrium Statistical Mechanics. III. Optimized Convergence and Application to Ionic Solution Theory. J. Chem. Phys. 1971, 55, 1497. 12. Andersen, H. C.; Weeks, J. D.; Chandler, D. Relationship Between the Hard-Sphere Fluid and Fluids with Realistic Repulsive Forces. Phys. ReV. A 1971, 4, 1597. 13. Weeks, J. D.; Chandler, D.; Andersen, H. C. Perturbation Theory of the Thermodynamic Properties of Simple Liquids. J. Chem. Phys. 1971, 55, 5422. 14. Andersen, H. C.; Chandler, D.; Weeks, J. D. Roles of Repulsive and Attractive Forces in Liquids: The Optimized Random Phase Approximation. J. Chem. Phys. 1972, 56, 3812. 15. Andersen, H. C.; Chandler, D. Optimized Cluster Theory for Classical Fluids. I. General Theory and Variational Formulation of the Mean Spherical Model and Hard Sphere Percus-Yevick Equations. J. Chem. Phys. 1972, 57, 1918. 16. Chandler, D.; Andersen, H. C. Optimized Cluster Theory for Classical Fluids. II. Theory of Molecular Liquids. J. Chem. Phys. 1972, 57, 1930.
17. Andersen, H. C.; Chandler, D.; Weeks, J. D. Optimized Cluster Theory for Classical Fluids. III. Applications to Ionic Solutions and Simple Liquids. J. Chem. Phys. 1972, 57, 2626. 18. Protopapas, P.; Andersen, H. C.; Parlee, N. A. D. Theory of Transport in Liquid Metals. I. Calculation of SelfDiffusion Coefficients. J. Chem. Phys. 1973, 59, 15. 19. Andersen, H. C. Cluster Expansions for Hydrogen Bonded Fluids. I. Molecular Association in Dilute Gases. J. Chem. Phys. 1973, 59, 4714. 20. Hudson, S.; Andersen, H. C. Optimized Cluster Expansions for Classical Fluids. IV. Primitive Model Electrolyte Solutions. J. Chem. Phys. 1974, 60, 2188. 21. Andersen, H. C. The Structure of Liquids. Trans. Am. Crystallogr. Assoc. 1974, 10, 1. 22. Andersen, H. C. Cluster Expansions for Hydrogen Bonded Fluids. II. Dense Liquids. J. Chem. Phys. 1974, 61, 4985. 23. Protopapas, P.; Andersen, H. C.; Parlee, N. A. D. Theory of Transport in Liquid Metals. II. Calculation of Shear Viscosity Coefficients. Chem. Phys. 1975, 8, 17. 24. Andersen, H. C. Improvements Upon the Debye-Huckel Theory of Ionic Solutions. In Modern Aspects of Electrochemistry, No. 11; Conway, B. E., Bockris, J. O’M., Eds.; Plenum Press: New York, 1975; p 1. 25. Andersen, H. C. The Structure of Liquids. Annu. ReV. Phys. Chem. 1975, 26, 145. 26. Jones, D. R.; Pecora, R.; Andersen, H. C. Infrared and Raman Studies of Rotational Correlation Functions in Liquids. Chem. Phys. 1975, 9, 339. 27. Andersen, H. C.; Chandler, D.; Weeks, J. D. Roles of Repulsive and Attractive Forces in Liquids: The Equilibrium Theory of Classical Fluids. AdV. Chem. Phys. 1976, 34, 105. 28. Jacobs, R. E.; Andersen, H. C. The Repulsive Part of the Effective Interatomic Potential for Liquid Metals. Chem. Phys. 1975, 10, 73. 29. Jacobs, R. E.; Hudson, B.; Andersen, H. C. A Theory of the Chain Melting Phase Transition of Aqueous Phospholipid Dispersions. Proc. Natl. Acad. Sci. U.S.A. 1975, 72, 3993. 30. Czworniak, K. J.; Andersen, H. C.; Pecora, R. Light Scattering Measurement and Theoretical Interpretation of Mutual Diffusion Coefficients in Binary Liquid Mixtures. Chem. Phys. 1975, 11, 451. 31. Reed, K. J.; Zimmerman, A. H.; Andersen, H. C.; Brauman, J. I. Cross Sections for Photodetachment of Electrons from Negative Ions Near Threshold. J. Chem. Phys. 1976, 64, 1368. 32. Jacobs, R. E.; Hudson, B.; Andersen, H. C. A Theory of Phase Transitions and Phase Diagrams of One- and TwoComponent Lipid Bilayers. Biochemistry 1977, 16, 4349. 33. Hudson, B. S.; Andersen, H. C. Coherent Anti-Stokes Raman Scattering. Mol. Spectrosc. 1978, 5, 142. 34. Andersen, H. C. Probes of Membrane Structure. Annu. ReV. Biochem. 1978, 47, 359. 35. Hudson, S.; Andersen, H. C. The Glass Transition of Atomic Glasses. J. Chem. Phys. 1978, 69, 2323.
10.1021/jp040171g CCC: $27.50 © 2004 American Chemical Society Published on Web 05/20/2004
6526 J. Phys. Chem. B, Vol. 108, No. 21, 2004 36. Bjarnason, J. O.; Hudson, B. S.; Andersen, H. C. Quantum Theory of Line Shapes in Coherent Raman Spectroscopy of Gases and Liquids. J. Chem. Phys. 1979, 70, 4130. 37. Gochanour, C. R.; Andersen, H. C.; Fayer, M. D. Electronic Excited State Transport in Solution. J. Chem. Phys. 1979, 70, 4254. 38. Andersen, H. C. Molecular Dynamics Simulations at Constant Pressure and/or Temperature. J. Chem. Phys. 1980, 72, 2384. 39. Bjarnason, J. O.; Andersen, H. C.; Hudson, B. S. Quantum Theory of Coherent Raman Scattering by Optically Active Isotropic Materials. J. Chem. Phys. 1980, 72, 4132. 40. Bjarnason, J. O.; Andersen, H. C.; Hudson, B. S. Quantum Theory of Coherent Hyper-Raman Scattering from Isotropic Materials. J. Chem. Phys. 1980, 73, 1827. 41. Berde, C. B.; Andersen, H. C.; Hudson, B. S. A Theory of the Effects of Headgroup Structure and Chain Unsaturation on the Chain Melting Transition of Phospholipid Dispersions. Biochemistry 1980, 19, 4279. 42. Copeland, B. R.; Andersen, H. C. A Theory of Ion Binding and Phase Equilibria in Charged Lipid Membranes. I. Proton Binding. J. Chem. Phys. 1981, 74, 2536. 43. Copeland, B. R.; Andersen, H. C. A Theory of Ion Binding and Phase Equilibria in Charged Lipid Membranes. II. Competitive and Cooperative Binding. J. Chem. Phys. 1981, 74, 2548. 44. Skinner, J. L.; Andersen, H. C.; Fayer, M. D. CorrelationFunction Analysis of Coherent Optical Transients and Fluorescence from a Quasi-Two-Level System. Phys. ReV. A 1981, 24, 1994. 45. Skinner, J. L.; Andersen, H. C.; Fayer, M. D. Theory of Photon Echoes from a Pair of Coupled Two Level Systems: Impurity Dimers and Energy Transfer in Molecular Crystals. J. Chem. Phys. 1981, 75, 3195. 46. Fox, J. R.; Andersen, H. C. Molecular Dynamics Simulation of the Glass Transition. Ann. N.Y. Acad. Sci. 1981, 371, 123. 47. Swope, W. C.; Andersen, H. C.; Behrens, P. H.; Wilson, K. R. A Computer Simulation Method for the Calculation of Equilibrium Constants for the Formation of Physical Clusters of Molecules: Application to Small Water Clusters. J. Chem. Phys. 1982, 76, 637. 48. Copeland, B. R.; Andersen, H. C. A Theory of the Effects of Protons and Divalent Cations on Phase Equilibria in Charged Bilayer Membranes: Comparison with Experiment. Biochemistry 1982, 21, 2811. 49. Loring, Roger F.; Andersen, H. C.; Fayer, M. D. Electronic Excited-State Transport and Trapping in Solution. J. Chem. Phys. 1982, 76, 2015. 50. Andersen, H. C. RATTLE: A Velocity Version of the SHAKE Algorithm for Molecular Dynamics Calculations. J. Comput. Phys. 1983, 52, 24. 51. Chandler, D.; Weeks, J. D.; Andersen, H. C.; Van der Waals Picture of Liquids, Solids, and Phase Transformation. Science 1983, 220, 787. Reprinted in Front. Chem. Sci.; Spindel, W., Simon, R. M., Eds.; American Association for the Advancement of Science: Washington, DC, 1986. 52. Fredrickson, G. H.; Andersen, H. C.; Frank, C. W. Electronic Excited-State Transport on Isolated Polymer Chains. Macromolecules 1983, 16, 1456.
53. Dahl, L. W.; Andersen, H. C. Cluster Expansions for Hydrogen Bonded Fluids. III. Water. J. Chem. Phys. 1983, 78, 1962. 54. Dahl, L. W.; Andersen, H. C. A Theory of the Anomalous Thermodynamic Properties of Water. J. Chem. Phys. 1983, 78, 1980. 55. Loring, R. F.; Andersen, H. C.; Fayer, M. D. Excitation Transport on Substitutionally Disordered Lattices. Phys. ReV. Lett. 1983, 50, 1324. 56. Fredrickson, G. H.; Andersen, H. C.; Frank, C. W. Electronic Excited-State Transport and Trapping on Polymer Chains. Macromolecules 1984, 17, 54. 57. Fredrickson, G. H.; Andersen, H. C.; Frank, C. W. Electronic Excited-State Transport and Trapping as a Probe of Intramolecular Polymer Structure. J. Chem. Phys. 1983, 79, 3572. 58. Fredrickson, G. H.; Andersen, H. C.; Frank, C. W. Electronic Excitation Transport as a Probe of Chain Flexibility. Macromolecules 1984, 17, 1496. 59. Andrea, T. A.; Swope, W. C.; Andersen, H. C. The Role of Long Ranged Forces in Determining the Structure and Properties of Liquid Water. J. Chem. Phys. 1983, 79, 4576. 60. Loring, R. F.; Andersen, H. C.; Fayer, M. D. Hopping Transport on a Randomly Substituted Lattice for Long Range and Nearest Neighbor Interactions. J. Chem. Phys. 1984, 80, 5731. 61. Loring, R. F.; Andersen, H. C.; Fayer, M. D. Hopping Transport on a Randomly Substituted Lattice in the Presence of Dilute Deep Traps. Chem. Phys. 1984, 85, 149. 62. Fox, J. R.; Andersen, H. C. Molecular Dynamics Simulations of a Supercooled Monatomic Liquid and Glass. J. Phys. Chem. 1984, 88, 4019. 63. Swope, W. C.; Andersen, H. C. A Molecular Dynamics Method for Calculating the Solubility of Gases in Liquids and the Hydrophobic Hydration of Inert Gas Atoms in Aqueous Solution. J. Phys. Chem. 1984, 88, 6548. 64. Honeycutt, J. D.; Andersen, H. C. The Effect of Periodic Boundary Conditions on Homogeneous Nucleation Observed in Computer Simulations. Chem. Phys. Lett. 1984, 108, 535. 65. Fredrickson, G. H.; Andersen, H. C. Kinetic Ising Model of the Glass Transition. Phys. ReV. Lett. 1984, 53, 1244. 66. Loring, R. F.; Andersen, H. C.; Fayer, M. D. Theory of Photon Echoes from Interacting Impurities in Crystals with Inhomogeneously Broadened Absorption Spectra. J. Chem. Phys. 1984, 81, 5395. 67. Fredrickson, G. H.; Andersen, H. C.; Frank, C. W. Macromolecular Pair Correlation Functions from Fluorescence Depolarization Experiments. J. Polym. Sci. 1985, 23, 591. 68. Fredrickson, G. H.; Andersen, H. C. Facilitated Kinetic Ising Models and the Glass Transition. J. Chem. Phys. 1985, 83, 5822. 69. Grabow, M. H.; Andersen, H. C. A Comparison of the Molecular Dynamics Method and Energy Minimization Methods for Modeling the Structure of Amorphous Metals. Non-Cryst. Solids 1985, 75, 225. 70. Watanabe, K.; Andersen, H. C. Molecular Dynamics Study of the Hydrophobic Interaction in an Aqueous Solution of Krypton. J. Phys. Chem. 1986, 90, 795.
J. Phys. Chem. B, Vol. 108, No. 21, 2004 6527 71. Honeycutt, J. D.; Andersen, H. C. Small System Size Artifacts in the Molecular Dynamics Simulation of Homogeneous Crystal Nucleation in Supercooled Atomic Liquids. J. Phys. Chem. 1986, 90, 1585. 72. Watanabe, K.; Andersen, H. C. Molecular Dynamics Study of Several Atomic Solutes in Water. In MolecularDynamics Simulation of Statistical-Mechanical Systems, Proceedings of the Enrico Fermi International Summer School of Physics, 23 July-2 August, 1985, Ciccotti, G., Hoover, W. G., Eds.; North-Holland: Amsterdam, 1987. 73. Linse, P.; Andersen, H. C. Truncation of Coulombic Interactions in Computer Simulations of Liquids. J. Chem. Phys. 1986, 85, 3027. 74. Ding, K.; Andersen, H. C. Molecular-Dynamics Simulation of Amorphous Germanium. Phys. ReV. B 1986, 34, 6987. 75. Grabow, M. H.; Andersen, H. C. Molecular Dynamics Computer Simulations of the Supercooled Lennard-Jones Liquid. Ann. N.Y. Acad. Sci. 1986, 484, 96. 76. Honeycutt, J. D.; Andersen, H. C. Molecular Dynamics Study of Melting and Freezing of Small Lennard-Jones Clusters. J. Phys. Chem. 1987, 91, 4950. 77. Ding, K.; Andersen, H. C. Molecular-Dynamics Computer Simulation of Amorphous Molybdenum-Germanium Alloys. Phys. ReV. B 1987, 36, 2675. 78. Ding, K.; Andersen, H. C. Theoretical Study of the Localization-Delocalization Transition in Amorphous Molybdenum-Germanium Alloys. Phys. ReV. B 1987, 36, 2687. 79. Mak, C. H.; Andersen, H. C.; George, S. M. Monte Carlo Studies of Diffusion on Inhomogeneous Surfaces. J. Chem. Phys. 1988, 88, 4052. 80. Jonsson, H.; Andersen, H. C. Icosahedral Ordering in the Lennard-Jones Liquid and Glass. Phys. ReV. Lett. 1988, 60, 2295. 81. Mak, C. H.; Andersen, H. C. Low-Temperature Approximations for Feynman Path Integrals and Their Applications in Quantum Equilibrium and Dynamical Problems. J. Chem. Phys. 1990, 92, 2953. 82. Bolding, B. C.; Andersen, H. C. Interatormic Potentials for the Simulation of Silicon Clusters, Crystals, and Surfaces. Phys. ReV. B 1990, 41, 10568. 83. Swope, W. C.; Andersen, H. C. 106 Particle MolecularDynamics Study of Homogeneous Nucleation of Crystals in a Supercooled Atomic Liquid. Phys. ReV. B 1990, 41, 7042. 84. Rejto, P. A.; Andersen, H. C. A Reactive-Flux Theory of Chemical Surface Diffusion. J. Chem. Phys. 1990, 92, 6217. 85. Della Valle, R. G.; Andersen, H. C. Test of a Pairwise Additive Ionic Potential Model for Silica. J. Chem. Phys. 1991, 94, 5056. 86. Della Valle, R. G.; Andersen, H. C. Molecular Dynamics Simulation of Amorphous Silica. In Molecular Dynamics Simulations; Yonezawa, F., Ed.; Springer-Verlag: New York, 1992. 87. Della Valle, R. G.; Andersen, H. C. Molecular Dynamics Simulation of Silica Liquid and Glass. J. Chem. Phys. 1992, 97, 2682. 88. Swope, W. C.; Andersen, H. C. Thermodynamics, Statistical Thermodynamics, and Computer Simulation of Crystals with Vacancies and Interstitials. Phys. ReV. A 1992, 46, 4539.
89. Kob, W.; Andersen, H. C. Relaxation Dynamics in a Lattice Gas: A Test of Mode-Coupling Theory of the Ideal Glass Transition. Phys. ReV. E 1993, 47, 3281. 90. Rejto, P. A.; Andersen, H. C. Interatomic Potentials and the Phase Diagram of Xe/Pt(111). J. Chem. Phys. 1993, 98, 7636. 91. Hammes-Schiffer, S.; Andersen, H. C. The Advantages of the General Hartree-Fock Method for Computer Simulation of Materials. J. Chem. Phys. 1993, 99, 1901. 92. Hammes-Schiffer, S.; Andersen, H. C. Ab Initio and Semiempirical Methods for Molecular Dynamic Simulations Based on General Hartree-Fock Theory. J. Chem. Phys. 1993, 99, 523. 93. Kob, W.; Andersen, H. C. Kinetic Lattice-Gas Model of Cage Effects in High-Density Liquids and a Test of Mode-Coupling Theory. Phys. ReV. E 1993, 48, 4364. 94. Hammes-Schiffer, S.; Andersen, H. C. A New Formulation of the Hartree-Fock-Roothaan Method for Electronic Structure Calculations on Crystals. J. Chem. Phys. 1994, 101, 375. 95. Kob, W.; Andersen, H. C. Scaling Behavior in the BetaRelaxation Regime of a Supercooled Lennard-Jones Mixture. Phys. ReV. Lett. 1994, 73, 1376. 96. Hansen, N. F.; Andersen, H. C. A Formulation of Quantum Transition State Theory for Adiabatic Rate Constants. J. Chem. Phys. 1994, 101, 6032. 97. Swope, W. C.; Andersen, H. C. A Computer Simulation Method for the Calculation of Chemical Potentials of Liquids and Solids Using the Bicanonical Ensemble. J. Chem. Phys. 1995, 102, 2851. 98. Kob, W.; Andersen, H. C. Testing Mode-Coupling Theory for a Supercooled Binary Lennard-Jones Mixture: The van Hove Correlation Function. Phys. ReV. E 1995, 51, 4626. 99. Kob, W.; Andersen, H. C. Testing Mode-Coupling Theory for a Supercooled Binary Lennard-Jones Mixture: Intermediate Scattering Function and Dynamic Susceptibility. Phys. ReV. E 1995, 52, 4134. 100. Kob, W.; Andersen, H. C. Scaling Behavior in the Dynamics of a Supercooled Lennard-Jones Mixture. Il NuoVo Cimento D 1994, 16, 1291. 101. Kob, W.; Vollmayr, K.; Andersen, H. C. Testing ModeCoupling Theory and Investigating the Dependence of Tg and Other Bulk Properties on the Cooling Rate for a Binary Lennard-Jones System. In Proceedings of XVII International Congress on Glass, Beijing, Oct. 9-14, 1995, International Academic Publishers: Beijing, China, 1995; pp 301-310. 102. Kob, W.; Andersen, H. C. Testing Mode-Coupling Theory for a Supercooled Binary Lennard-Jones Mixture. Transp. Theory Stat. Phys. 1995, 24, 1179. 103. Hansen, N. F.; Andersen, H. C. Properties of Quantum Transition State Theory and Its Corrections. J. Phys. Chem. 1996, 100, 1137. 104. Bagchi, K.; Andersen, H. C.; Swope, W. Computer Simulation Study of the Melting Transition in Two Dimensions. Phys. ReV. Lett. 1996, 76, 255. 105. Bagchi, K.; Andersen, H. C.; Swope, W. Observation of a Two Stage Melting Transition in Two Dimensions. Phys. ReV. E 1996, 53, 3794. 106. Kob, W.; Nauroth, M.; Andersen, H. C. Dynamics of a Supercooled Lennard-Jones System: Qualitative and Quantitative Tests of Mode-Coupling Theory. Prog. Theor. Phys. Suppl. 1997, 126, 35.
6528 J. Phys. Chem. B, Vol. 108, No. 21, 2004 107. Andersen, H. C. Functional and Graphical Methods for Classical Statistical Dynamics. I. A Formulation of the Martin-Siggia-Rose Method. J. Math. Phys. 2000, 41, 1979. 108. Andersen, H. C. Functional and Graphical Methods for Classical Statistical Dynamics. II. Graphical Analysis of the Dyson Equation and Application to Stationary Ensembles. Unpublished manuscript. 109. Chao, C.; Andersen, H. C. Local Parabolic Reference Approximation of Thermal Feynman Path Integrals in Quantum Monte Carlo Simulations. J. Chem. Phys. 1997, 107, 10121. 110. Pitts, S. J.; Young, T.; Andersen, H. C. Facilitated Spin Models, Mode Coupling Theory, and Ergodic-Nonergodic Transitions. J. Chem. Phys. 2000, 113, 8671. 111. Pitts, S. J.; Andersen, H. C. The Meaning of the Irreducible Memory Function in Stochastic Theories of Dynamics with Detailed Balance. J. Chem. Phys. 2000, 113, 3945. 112. Andersen, H. C. A Diagrammatic Formulation of the Kinetic Theory of Fluctuations in Equilibrium Classical Fluids. I. The Fluctuation Basis and the Cluster Proper-
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ties of Associated Functions. J. Phys. Chem. B 2002, 106, 8326. Andersen, H. C. A Diagrammatic Formulation of the Kinetic Theory of Fluctuations in Equilibrium Classical Fluids. II. Equations of Motion of the Fluctuation Fields and Their Diagrammatic Solution. J. Phys. Chem. B 2003, 107, 10226. Andersen, H. C. Diagrammatic Formulation of the Kinetic Theory of Fluctuations in Equilibrium Classical Fluids. III. Cluster Analysis of the Renormalized Interactions and a Second Diagrammatic Representation of the Correlation Functions. J. Phys. Chem. B 2003, 107, 10234. Pitts, S. J.; Andersen, H. C. A Diagrammatic Theory of Time Correlation Functions of Facilitated Kinetic Ising Models. J. Chem. Phys. 2001, 114, 1101. Young, T.; Andersen, H. C. A Scaling Principle for the Dynamics of Density Fluctuations in Atomic Liquids. J. Chem. Phys. 2003, 118, 3447. Cheney, B. G.; Andersen, H. C. Dynamical Corrections to Quantum Transition State Theory. J. Chem. Phys. 2003, 118, 9542.
