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People: Publications

Pablo Debenedetti
Selected Publications

  1. “Computational Characterization of the Sequence Landscape in Simple Protein Alphabets.” Proteins. Struct., Funct. & Bioinformatics, 62, 232, 2006 [with M.S. Shell and A.Z. Panagiotopoulos].
  2. “A Conformal Solution Theory for the Energy Landscape and Glass Transition of Mixtures.” Fluid Phase Equil., 241, 147, 2006 [with M.S. Shell and A.Z. Panagiotopoulos].
  3. “Effect of Pressure on the Phase Behavior and Structure of Water Confined Between Nanoscale Hydrophobic and Hydrophilic Plates.” Phys. Rev. E, 73, 041604, 2006 [with N. Giovambattista and P.J. Rossky].
  4. “Fluid-Phase Behavior of Binary Mixtures in which One Component Can Have Two Critical Points.” J. Chem. Phys., 124, 154503, 2006 [with S. Chatterjee].
  5. “Accurate Prediction of Clathrate Hydrate Phase Equilibria below 300K from a Simple Model.” J. Petr. Sci. & Eng., 51, 45, 2006 [with Y. Zhang, R.K. Prud’homme and B.A. Pethica].
  6. “Family of Tunable Spherically-Symmetric Potentials that Span the Range from Hard Spheres to Water-like Behavior.” Phys. Rev. E, 73, 051204, 2006 [with Z. Yan, S. Buldyrev, N. Giovambattista, and H.E. Stanley].
  7. “When a Phase is Born, News and Views.” Nature, 441, 168, 2006.
  8. “Solid-State Stabilization of α-Chymotrypsin and Catalase with Carbohydrates.” Ind. & Eng. Chem. Res., 45, 5134, 2006 [with S.L. Lee, A.E. Hafeman, B.A. Pethica, and D.J. Moore].
  9. Reply to Comment on “Test of Nonequilibrium Thermodynamics in Glassy Systems: the Soft-Sphere Case.” Phys. Rev. E, 71, 033102, 2005 [with E. La Nave, F. Sciortino, P. Tartaglia, and M.S. Shell].
  10. “Computational Investigation of Order, Structure and Dynamics in Modified Water Models.” J. Phys. Chem. B, 109, 6527, 2005 [with R.M. Lynden-Bell].
  11. “An Alternative View of Self Diffusion and Shear Viscosity.” J. Phys. Chem. B, 109, 6604, 2005 [with F.H. Stillinger].
  12. “A Computational Study of Hydration, Solution Structure, and Dynamics in Dilute Carbohydrate Solutions.” J. Chem. Phys., 122, 204511, 2005 [with S.L. Lee and J.R. Errington].
  13. “Structural Order in Glassy Water.” Phys. Rev. E, 71, 061505, 2005 [with N. Giovambattista, F. Sciortino and H.E. Stanley].
  14. “Structure, Dynamics and Thermodynamics in Complex Systems: Theoretical Challenges and Opportunities.” AIChEJ., 51, 2391, 2005.
  15. “Structure, Dynamics and Thermodynamics in Complex Systems: Theoretical Challenges and Opportunities.” AIChEJ., 51, 2391, 2005.
  16. “Effects of non-Polar Solutes on the Thermodynamic Response Functions of Aqueous Mixtures.” J. Chem. Phys., 123, 164503, 2005 [with S. Chatterjee and H.S. Ashbaugh].
  17. “Novel Computational Probes of Diffusive Motion.” J. Phys. Chem. B, 109, 21329, 2005 [with M.S. Shell and F.H. Stillinger].
  18. “Dynamic Heterogeneity and Non-Gaussian Behavior in a Model Supercooled Liquid.” J. Phys.: Condens. Matter, 17, S4035, 2005 [with M.S. Shell and F.H. Stillinger].
  19. “Generating Inherent Structures of Liquids: Comparison of Local Minimization Algorithms.” J. Chem. Phys., 123, 206101, 2005 [ with C. Chakravarthy and F.H. Stillinger].
  20. “Frank H. Stillinger, Theoretical Chemist: A Tribute.” J. Phys. Chem. B, 108, 19569, 2004 [with S. Torquato].
  21. “From Molecular Dynamics to Coarse Self-Similar Solutions: A Simple Example Using Equation-Free Computation.” J. Non-Newtonian Fluid Mech., 120, 215, 2004 [with L. Chen, C.W. Gear, and I.G. Kevrekidis].
  22. “Saddles in the Energy Landscape: Extensivity and Thermodynamic Formalism.” Phys. Rev. Lett., 92, 035506, 2004 [with M.S. Shell and A.Z. Panagiotopoulos].
  23. “A Calorimetric and Spectroscopic Study of DNA at Low Hydration.” J. Phys. Chem. B, 108, 3098, 2004 [with S.L. Lee, J.R. Errington, B.A. Pethica, and D.J. Moore].
  24. “Thermodynamics and the Glass Transition in Model Energy Landscapes.” Phys. Rev. E, 69, 051102, 2004 [with M.S. Shell].
  25. “Inherent Structure View of Self-Diffusion in Liquids.” J. Phys. Chem. B, 108, 6772, 2004 [with M.S. Shell and F.H. Stillinger].
  26. “Reply to comment on ‘Supercooled and Glassy Water’.” J. Phys.: Cond. Matt., 16, 6815, 2004.
  27. “Simultaneous Determination of Structural and Thermodynamic Effects of Carbohydrate Solutes on the Thermal Stability of Ribonuclease A.” J. Amer. Chem. Soc., 126, 11794, 2004 [with T.F. O’Connor and J.D. Carbeck].
  28. “Flat-Histogram Dynamics and Optimization in Density of States Simulations of Fluids.” J. Phys. Chem. B, 108, 19748, 2004 [with M.S. Shell and A.Z. Panagiotopoulos].
  29. “Differential Scanning Calorimetry Studies of Clathrate Hydrate Formation.” J. Phys. Chem. B, 108, 16717, 2004 [with Y.F. Zhang, A.Z. Panagiotopoulos, and B.A. Pethica].
  30. “A Kinetic Theory of Homogeneous Bubble Nucleation.” J. Chem. Phys., 118, 768, 2003 [with V.K. Shen].
  31. “Quantification of Order in the Lennard-Jones System.” J. Chem. Phys., 118, 2256, 2003 [with J.R. Errington and S. Torquato].
  32. “Energy Landscapes, Ideal Glasses, and their Equation of State.” J. Chem. Phys., 118, 8821, 2003 [with M.S. Shell, E. La Nave, and F. Sciortino].
  33. “Supercooled and Glassy Water.” Physics Today, 56, 40, 2003 [with H.E. Stanley].
  34. “Estimation of Characteristic Time Scales in the Supercritical Antisolvent Process.” Ind. & Eng. Chem. Res., 42, 3156, 2003 [with F. Chávez-Ríos, J.J. Luo, R.N. Dave, and R. Pfeffer].
  35. “A Statistical Mechanical Model for Inverse Melting.” J. Chem. Phys., 119, 4582, 2003 [with M.R. Feeney and F.H. Stillinger].
  36. “Phase Transitions, Kauzmann Curves, and Inverse Melting.” Biophys. Chem., 105, 211, 2003 [with F.H. Stillinger].
  37. “Test of Non-Equilibrium Thermodynamics in Glassy Systems: the Soft-Sphere Case.” Phys. Rev. E, 68, 032103, 2003 [with E. La Nave, F. Sciortino, P. Tartaglia, and M.S. Shell].
  38. “An Improved Monte Carlo Method for the Calculation of the Density of States.” J. Chem. Phys., 119, 9406, 2003 [with M.S. Shell and A.Z. Panagiotopoulos].
  39. “Response to Comment on: A Simple Molecular Thermodynamic Theory of Hydrophobic Hydration [J. Chem. Phys., 116, 2907 (2002)].” J. Chem. Phys., 119, 10450, 2003 [with H. Ashbaugh and T.M. Truskett].
  40. “Supercooled and Glassy Water.” J. Phys.: Cond. Matt., 45, R1669, 2003.
  41. “In Honor of Charles A. Eckert.” Ind. & Eng. Chem. Res., 42, 6263, 2003 [with B.L. Knutson, K.P. Johnston, and J.F. Brennecke].
  42. “A Theoretical Study of the Interfacial Properties of Supercooled Water.” Ind. & Eng. Chem. Res., 42, 6396, 2003 [with M.R. Feeney].
  43. “Model Energy Landscapes.” J. Phys. Chem. B, 107, 14434, 2003 [with F.H. Stillinger and M.S. Shell].
  44. “A Simple Molecular Thermodynamic Theory of Hydrophobic Hydration.” J. Chem. Phys., 116, 2907, 2002 [with H. Ashbaugh and T.M. Truskett].
  45. “Energy Landscape Diversity and Supercooled Liquid Properties.” J. Chem. Phys., 116, 3353, 2002 [with F.H. Stillinger].
  46. “Mathematical Modeling of Nucleation and Growth of Particles Formed by the Rapid Expansion of Supercritical Solutions Under Subsonic Conditions.” J. Supercrit. Fluids, 23, 65, 2002 [with M. Weber and L.M. Russell].
  47. “Engineering Pharmaceutical Stability with Amorphous Solids.” AIChEJ., 48, 1140, 2002 [with C.J. Roberts].
  48. “Molecular Structural Order and Anomalies in Liquid Silica.” Phys. Rev. E, 66, 011202, 2002 [with M.S. Shell and A.Z. Panagiotopoulos].
  49. “Energy Landscape and Tensile Strength of n-alkane Glasses.” J. Phys. Chem. B, 106, 10447, 2002 [with V.K. Shen and F.H. Stillinger].
  50. “Comment on ‘Observations on an Equation of State for Water Confined in Narrow Slit-Pores’ [J. Chem. Phys., 116, 2565, 2002].” J. Chem. Phys., 117, 8162, 2002 [with T.M. Truskett and S. Torquato].
  51. “Cooperative Origin of Low-Density Domains in Liquid Water.” Phys. Rev. Lett., 89, 215503, 2002 [with J.R. Errington and S. Torquato].
  52. “Generalization of the Wang-Landau Method for Off-Lattice Simulations.” Phys. Rev. E, 66, 056703, 2002 [with M.S. Shell and A.Z. Panagiotopoulos].
  53. “Bill Schowalter.” Ind. & Eng. Chem. Res., 41, 6215, 2002 [with W.B. Russel and D.A. Saville].
  54. “Relationship Between Structural Order and the Anomalies of Liquid Water.” Nature, 409, 318, 2001 [with J.R. Errington].
  55. “Thermodynamic Implications of Confinement for a Water-Like Fluid.” J. Chem. Phys., 114, 2401, 2001 [with T.M. Truskett and S. Torquato]
  56. “Density-functional Study of Homogeneous Bubble Nucleation in the Stretched Lennard-Jones Fluid.” J. Chem. Phys., 114, 4149, 2001 [with V.K. Shen].
  57. “Supercooled Liquids and the Glass Transition.” Nature, 410, 259, 2001 [with F.H. Stillinger].
  58. “Isotropic Tensile Strength of Molecular Glasses.” J. Chem. Phys., 114, 10049, 2001 [with M. Utz and F.H. Stillinger].
  59. “Incoherent Quasi-Elastic Neutron Scattering from Fructose-Water Solutions.” J. Phys. Chem. B, 105, 7799, 2001 [with M.R. Feeney, C. Brown, A. Tsai, and D. Neumann].
  60. “The Kauzmann Paradox Revisited.” J. Phys. Chem. B, 105, 11809, 2001 [with F.H. Stillinger and T.M. Truskett].
  61. “Theory of Supercooled Liquids and Glasses: Energy Landscape and Statistical Geometry Perspectives.” In Molecular Modeling and Theory in Chemical Engineering, A. Chakraborty, ed., Adv. Chem. Eng., 28, 21, 2001 [with F.H. Stillinger, T.M. Truskett, and C.P. Lewis].
  62. “Supercritical Fluids. Fundamentals and Applications.” [edited with E. Kiran and C.J. Peters], NATO Science Series E: Applied Sciences, Vol. 366. Kluwer, 2000.
  63. “Atomistic Simulation of Aging and Rejuvenation in Glasses.” Phys. Rev. Lett., 84, 1471, 2000 [with M. Utz and F.H. Stillinger].
  64. “Is Random Close Packing of Spheres Well Defined?” Phys. Rev. Lett., 84, 2064, 2000 [with S. Torquato and T.M. Truskett].
  65. “Towards a Quantification of Disorder in Materials: Distinguishing Equilibrium and Glassy Sphere Packings.” Phys. Rev. E, 62, 993, 2000 [with T.M. Truskett and S. Torquato.
  66. “Statistical Geometry of Cavities in a Confined Metastable Fluid.” Phys. Rev. E, 62, 538, 2000 [with A. Vishnyakov and A.V. Neimark].
  67. “Numerical Modeling of Mass Transfer in the Supercritical Antisolvent Process: Miscible Conditions.” J. Supercrit. Fluids, 18, 11, 2000 [with J. Werling].
  68. “Triangle Distribution and Equation of State for Classical Rigid Disks.” J. Stat. Phys., 100, 49, 2000 [with D.K. Stillinger, F.H. Stillinger, T.M. Truskett, and S. Torquato].
  69. “Equation of State of the Rigid Disk Fluid from its Triangle Distribution.” J. Chem. Phys., 113, 10186, 2000 [with F.H. Stillinger, D.K. Stillinger, S. Torquato, and T.M. Truskett].
  70. “Phase Separation by Nucleation and Spinodal Decomposition: Fundamentals.” In Supercritical Fluids - Fundamentals and Applications, E. Kiran, P.G. Debenedetti, and C.J. Peters, eds., NATO Science Series, Ser. E, 366, 123, 2000.
  71. “Preparation of Protein Microparticles by Supercritical Fluid Precipitation.” U.S. Pat. #6,063,910, May 16, 2000 [with G.-B. Lim and R.K. Prud’homme].
  72. “Metastable Liquids. Concepts and Principles.” Princeton University Press, 1996