Pablo G. Debenedetti - Professor in Engineering and Applied Science - Princeton University
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Publications

Citation numbers are for articles cited 50 or more times.

Numbers in parenthesis refer to publications in the chronological bibliography

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Water and Aqueous Solutions
(042) S.S. Borick and P.G. Debenedetti, Equilibrium, Stability and Density Anomalies in a Lattice Model with Core-Softening and Directional Bonding. J. Phys. Chem., 97, 6292, 1993.
(052) S.S. Borick, P.G. Debenedetti and S. Sastry, A Lattice Model of Network-Forming Fluids with Orientation-Dependent Bonding: Equilibrium, Stability, and Implications for the Phase Behavior of Supercooled Water. J. Phys. Chem., 99, 3781, 1995. [93 citations]
(059) S. Sastry, P.G. Debenedetti, F. Sciortino, and H.E. Stanley, Singularity-Free Interpretation of the Thermodynamics of Supercooled Water. Phys. Rev. E, 53, 6144, 1996. [388 citations]
(060) R.J. Speedy, P.G. Debenedetti, R.S. Smith, C. Huang and B.D. Kay, The Evaporation Rate, Free Energy, and Entropy of Amorphous Water at 150K. J. Chem. Phys., 105, 240, 1996. [206 citations]
(062) C.J. Roberts and P.G. Debenedetti, Polyamorphism and Density Anomalies in Network-Forming Fluids: Zeroth- and First-Order Approximations. J. Chem. Phys., 105, 658, 1996. [114 citations]
(066) C.J. Roberts, A.Z. Panagiotopoulos and P.G. Debenedetti, Liquid-Liquid Immiscibility in Pure Fluids: Polyamorphism in Simulations of a Network-Forming Fluid. Phys. Rev. Lett., 77, 4386, 1996. [111 citations]
(075) L.P. Rebelo, P.G. Debenedetti and S. Sastry, Singularity-Free Interpretation of the Thermodynamics of Supercooled Water. II: Thermal and Volumetric Behavior. J. Chem. Phys., 109, 626, 1998. [102 citations]
(076) C.J. Roberts, G.A. Karayiannakis and P.G. Debenedetti, Liquid-Liquid Immiscibility in Single-Component Network-Forming Fluids: Model Calculations, and Implications for Polyamorphism in Water. Ind. & Eng. Chem. Res., 37, 3012, 1998.
(087) T.M. Truskett, P.G. Debenedetti, S. Sastry and S. Torquato, A Single-Bond Approach to Orientation-Dependent Interactions and its Implications for Liquid Water. J. Chem. Phys., 111, 2647, 1999. [125 citations]
(090) C.J. Roberts and P.G. Debenedetti, Structure and Dynamics in Concentrated, Amorphous Carbohydrate-Water Systems by Molecular Dynamics Simulation. J. Phys. Chem. B, 103, 7308, 1999. [109 citations]
(093) C.J. Roberts, P.G. Dbenedetti and F.H. Stillinger, Equation of State of the Energy Landscape of SPC/E Water. J. Phys. Chem. B, 103, 10258, 1999.
(102) J.R. Errington and P.G. Debenedetti, Relationship Between Structural Order and the Anomalies of Liquid Water. Nature, 409, 318, 2001. [664 citations]
(103) T.M. Truskett, P.G. Debenedetti and S. Torquato, Thermodynamic Implications of Confinement for a Water-Like Fluid. J. Chem. Phys., 114, 2401, 2001. [125 citations]
(107) M.R. Feeney, C. Brown, A. Tsai, D. Neumann and P.G. Debenedetti, Incoherent Quasi-Elastic Neutron Scattering from Fructose-Water Solutions. J. Phys. Chem. B, 105, 7799, 2001.
(109) H. Ashbaugh, T.M. Truskett and P.G. Debenedetti, A simple molecular thermodynamic theory of hydrophobic hydration. J. Chem. Phys., 116, 2907, 2002. [94 citations]
(115) T.M. Truskett, P.G. Debenedetti and S. Torquato, 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.
(116) J.R. Errington, P.G. Debenedetti and S. Torquato, Cooperative Origin of Low-Density Domains in Liquid Water. Phys. Rev. Lett., 89, 215503, 2002. [73 citations]
(121) P.G. Debenedetti and H.E. Stanley, Supercooled and Glassy Water. Physics Today, 56(6), 40, 2003. [321 citations]
(127) H. Ashbaugh, T.M. Truskett and P.G. Debenedetti, Response to Comment on: A Simple Molecular Thermodynamic Theory of Hydrophobic Hydration [J.Chem.Phys. 116, 2907 (2002)]. J. Chem. Phys., 119, 10450, 2003.
(128) P.G. Debenedetti, Supercooled and Glassy Water. J. Phys.: Cond. Matt., 15, R1669, 2003. [491 citations]
(129) M.R. Feeney and P.G. Debenedetti, A Theoretical Study of the Interfacial Properties of Supercooled Water. Ind. & Eng. Chem. Res., 42, 6396, 2003.
(136) P.G. Debenedetti, Reply to Comment on "Supercooled and Glassy Water". J. Phys.: Cond. Matt., 16, 6815, 2004.
(138) Y. Zhang, P.G. Debenedetti, R.K. Prud'homme and B.A. Pethica, Differential Scanning Calorimetry (DSC) Studies of Clathrate Hydrate Formation. J. Phys. Chem. B, 108, 16717, 2004. [52 citations]
(141) R.M. Lynden-Bell and P.G. Debenedetti, Computational Investigation of Order, Structure and Dynamics in Modified Water Models. J. Phys. Chem. B, 109, 6527, 2005. [68 citations]
(143) S.L. Lee, P.G. Debenedetti and J.R. Errington, A Computational Study of Hydration, Solution Structure, and Dynamics in Dilute Carbohydrate Solutions. J. Chem. Phys., 122, 204511, 2005. [98 citations]
(144) N. Giovambattista, P.G. Debenedetti, F. Sciortino and H.E. Stanley, Structural Order in Glassy Water. Phys. Rev. E, 71, 061505, 2005.
(146) S. Chatterjee, H.S. Ashbaugh and P.G. Debenedetti, Effects of non-Polar Solutes on the Thermodynamic Response Functions of Aqueous Mixtures. J. Chem. Phys., 123, 164503, 2005.
(152) N. Giovambattista, P.J. Rossky and P.G. Debenedetti, Effect of Pressure on the Phase Behavior and Structure of Water Confined Between Nanoscale Hydrophobic and Hydrophilic Plates. Phys. Rev. E, 73, 041604, 2006. [205 citations]
(153) S. Chatterjee and P.G. Debenedetti, Fluid-Phase Behavior of Binary Mixtures in which One Component Can Have Two Critical Points. J. Chem. Phys., 124, 154503, 2006.
(154) Y. Zhang, P.G. Debenedetti, R.K. Prud'homme and B.A. Pethica, Accurate Prediction of Clathrate Hydrate Phase Equilibria below 300K from a Simple Model. J. Petr. Sci. & Eng., 51, 45, 2006.
(155) Z. Yan, S. Buldyrev, N. Giovambattista, P.G. Debenedetti and H.E. Stanley, Family of Tunable Spherically-Symmetric Potentials that Span the Range from Hard Spheres to Water-like Behavior. Phys. Rev. E, 73, 051204, 2006. [91 citations]
(160) N. Giovambattista, P.G. Debenedetti and P.J. Rossky, Hydration Behavior Under Confinement by Nanoscale Surfaces with Patterned Hydrophobicity and Hydrophilicity. J. Phys. Chem. C, 111, 1323, 2007. [138 citations]
(163) N. Giovambattista, P.G. Debenedetti and P.J. Rossky, Effect of Surface Polarity on Water Contact Angle and Interfacial Hydration Structure. J. Phys. Chem. B, 111, 9581, 2007. [196 citations]
(164) Z. Yan, S.V. Buldyrev, P. Kumar, N. Giovambattista, P.G. Debenedetti and H.E. Stanley, Structure of the First and Second Neighbor Shells of Water: Quantitative Relation with Translational and Orientational Order. Phys. Rev. E, 76, 051201, 2007. [74 citations]
(167) S.V. Buldyrev, P. Kumar, P.G. Debenedetti, P.J. Rossky and H.E. Stanley, Water-like Solvation Thermodynamics in a Spherically-Symmetric Solvent Model with Two Characteristic Lengths. Proc. Nat'l. Acad. Sci. USA, 104, 20177, 2007. [74 citations]
(169) S. Chatterjee, P.G. Debenedetti, F.H. Stillinger and R.M. Lynden-Bell, A Computational Investigation of Thermodynamics, Structure, Dynamics and Solvation Behavior in Modified Water Models. J. Chem. Phys., 128, 124511, 2008. [58 citations]
(171) T.G. Lombardo, N. Giovambattista and P.G. Debenedetti, Structural and Mechanical Properties of Glassy Water in Nanoscale Confinement. Faraday Discuss., 141, 359, 2009.
(172) S. Romero-Vargas Castrillón, N. Giovambattista, I. A. Aksay and P. G. Debenedetti, Effect of Surface Polarity on the Structure and Dynamics of Water in Nano-scale Confinement. J. Phys. Chem. B, 113, 1438, 2009. [81 citations]
(173) N. Giovambattista, P.J. Rossky and P.G. Debenedetti, Phase Transitions Induced by Nanoconfinement in Liquid Water. Phys. Rev. Lett., 102, 050603, 2009. [98 citations]
(175) A.L. Ferguson, P.G. Debenedetti and A.Z. Panagiotopoulos, Solubility and Molecular Conformations of n-Alkane Chains in Water. J. Phys. Chem. B, 113, 6405, 2009. [70 citations]
(176) N. Giovambattista, P.G. Debenedetti and P.J. Rossky, Effect of Temperature on the Structure and Phase Behavior of Water Confined by Hydrophobic, Hydrophilic and Heterogeneous Surfaces. J. Phys. Chem. B, 113, 13723, 2009. [100 citations]
(177) S. Romero-Vargas Castrillón, N. Giovambattista, I.A. Aksay and P.G. Debenedetti, Evolution from Surface-Influenced to Bulk-Like Dynamics in Nanoscopically Confined Water (Letter). J. Phys. Chem. B, 113, 7973, 2009. [56 citations]
(179) N. Giovambattista, P.G. Debenedetti and P.J. Rossky, Enhanced Surface Hydrophobicity by Coupling of Surface Polarity and Topography. Proc. Nat'l. Acad. Sci. USA, 106, 15181, 2009. [61 citations]
(180) Y. Liu, A.Z. Panagiotopoulos and P.G. Debenedetti, Low Temperature Fluid-Phase Behavior of ST2 Water. J. Chem. Phys., 131, 104508, 2009. [103 citations]
(182) A.L. Ferguson, A.Z. Panagiotopoulos, P.G. Debenedetti and I.G. Kevrekidis, Systematic Determination of Order Parameters for Chain Dynamics Using Diffusion Maps. Proc. Nat'l. Acad. Sci. USA, 107, 13597, 2010. [55 citations]
(185) L. Xu, N. Giovambattista, S.V. Buldyrev, P.G.Debenedetti and H.E. Stanley, Water-Like Glass Polyamorphism in a Monoatomic Isotropic Jagla Model. J. Chem. Phys., 134, 064507, 2011.
(186) R.M. Lynden-Bell, N. Giovambattista, P.G. Debenedetti, T. Head-Gordon and P.J. Rossky, Hydrogen Bond Strength and Network Structure Effects on Hydration of Non-Polar Molecules. Phys. Chem. Chem. Phys., 13, 2748, 2011.
(187) S. Romero-Vargas Castrillón, N. Giovambattista, I. Aksay and P.G. Debenedetti, Structure and Energetics of Thin Film Water. J. Phys. Chem. C, 115, 4624, 2011.
(189) S. Sarupria and P.G. Debenedetti, Molecular Dynamics Study of Carbon Dioxide Hydrate Dissociation. J. Phys. Chem. A, 115, 6102, 2011.
(191) C. A. Cerdeiriña, P.G. Debenedetti, P.J. Rossky and N. Giovambattista, Evaporation Length Scales of Confined Water and Some Common Organic Liquids. J. Phys. Chem. Lett., 2, 1000, 2011.
(192) Y. Liu, A.Z. Panagiotopoulos and P.G. Debenedetti, Monte Carlo Simulations of High-Pressure Phase Equilibria of CO2-H2O Mixtures. J. Phys. Chem. B, 115, 6629, 2011.
(195) G. Stirnemann, S. Romero-Vargas Castrillón, J.T. Hynes, P.J. Rossky, P.G. Debenedetti and D. Laage, Non-Monotonic Dependence of Water Dynamics on Surface Hydrophilicity: Competing Effects of Hydration Structure and Hydrogen Bond Strength. Phys. Chem. Chem. Phys., 13, 19911, 2011.
(196) S. Matysiak, P.G. Debenedetti and P.J. Rossky, Dissecting the Energetics of Hydrophobic Hydration of Polypeptides. J. Phys. Chem. B, 115, 14859, 2011.
(197) Z. Su, S.V. Buldyrev, P.G. Debenedetti, P.J. Rossky and H.E. Stanley, Modeling Simple Amphiphilic Solutes in a Jagla Solvent. J. Chem. Phys., 136, 044511, 2012.
(198) N. Giovambattista, P.J. Rossky and P.G. Debenedetti, Computational Studies of Pressure, Temperature and Surface Effects on the Structure and Thermodynamics of Confined Water. Annu. Rev. Phys. Chem., 63, 179, 2012.
(199) S. Sharma and P.G. Debenedetti, Evaporation Rate of Water in Hydrophobic Confinement. Proc. Nat'l. Acad. Sci. USA, 109, 4365, 2012. [56 citations]
(203) S. Romero-Vargas Castrillón, S. Matysiak, F.H. Stillinger, P.J. Rossky and P.G. Debenedetti, Phase Behavior of a Lattice Hydrophobic Oligomer in Expicit Water. J. Phys. Chem. B, 116, 9540, 2012.
(205) A.L. Ferguson, N. Giovambattista, P.J. Rossky, A.Z. Panagiotopoulos and P.G. Debenedetti, A Computational Investigation of the Phase Behavior and Capillary Sublimation of Water Confined Between Nanoscale Hydrophobic Plates. J. Chem. Phys., 137, 144501, 2012.
(207) S. Sarupria and P.G. Debenedetti, Homogeneous Nucleation of Methane Hydrate in Microsecond Molecular Dynamics Simulations. J. Phys. Chem. Lett., 3, 2942, 2012. [53 citations]
(208) S. Sharma and P.G. Debenedetti, Free Energy Barriers to Evaporation of Water in Hydrophobic Confinement. J. Phys. Chem. B, 116, 13282, 2012.
(209) Y. Liu, J.C. Palmer, A.Z. Panagiotopoulos and P.G. Debenedetti, Liquid-Liquid Transition in ST2 Water. J. Chem. Phys., 137, 214505, 2012. [75 citations]
(212) J. Dowdle, S.V. Buldyrev, H.E. Stanley, P.G. Debenedetti and P.J. Rossky, Temperature and Length Scale Dependence of Solvophobic Solvation in a Single-site Water-like Liquid. . J. Chem. Phys., 138, 064506, 2013.
(213) Y. Liu, T. Lafitte, A.Z. Panagiotopoulos and P.G. Debenedetti, Simulations of Vapor-Liquid Phase Equilibrium and Interfacial Tension in the CO2-H2O-NaCl System. AIChE J., 59, 3514, 2013.
(216) J.C. Palmer, R. Car and P.G. Debenedetti, The Liquid-Liquid Transition in Supercooled ST2 Water: a Comparison Between Umbrella Sampling and Well-Tempered Metadynamics. Faraday Discuss., 167, 77, 2013.
(219) V. Holten, J.C. Palmer, P.H. Poole, P.G. Debenedetti and M. Anisimov, Two-State Thermodynamics of the ST2 Model for Supercooled Water. J. Chem. Phys., 140, 104502, 2014.
(221) J.C. Palmer, F. Martelli, Y. Liu, R. Car, A.Z. Panagiotopoulos and P.G. Debenedetti, Metastable Liquid-Liquid Transition in a Molecular Model of Water. Nature, 510, 385, 2014. [104 citations]
(224) L. Cai, B.A. Pethica, P.G. Debenedetti and S. Sundaresan, Formation Kinetics of Cyclopentane-Methane Binary Clathrate Hydrate. Chem. Eng. Sci., 119, 147, 2014.
(226) Y.E. Altabet and P.G. Debenedetti, The Role of Material Flexibility on the Drying Transition of Water Between Hydrophobic Objects: a Thermodynamic Analysis. J. Chem. Phys., 141, 18C535, 2014.
(233) R.C. Remsing, E. Xi, S. Vembanur, S. Sharma, P.G. Debenedetti, S. Garde and A.J. Patel, Pathways to Dewetting in Hydrophobic Confinement. Proc. Nat'l. Acad. Sci. USA, 112, 8181, 2015.
(237) L. Cai, B.A. Pethica, P.G. Debenedetti and S. Sundaresan, Formation of Cyclopentane-Methane Binary Clathrate Hydrate in Brine Solutions. Chem. Eng. Sci., 141, 125, 2016.
(239) R.S. Singh, J.W. Biddle, P.G. Debenedetti and M. Anisimov, Two-State Thermodynamics and the Possibility of a Liquid-Liquid Transition in Supercooled TIP4P/2005 Water. J. Chem. Phys., 144, 144504, 2016.
(240) J.C. Palmer, F. Martelli, Y. Liu, R. Car, A.Z. Panagiotopoulos and P.G. Debenedetti, Reply to "Metastability and no Criticality," by D. Chandler. Nature, 531, E2, doi 10.1038/nature16540, 2016.
(241) C. Cerdeiriña and P.G. Debenedetti, Water Anomalous Thermodynamics, Attraction, Repulsion, and Hydrophobic Hydration. J. Chem. Phys., 144, 164501, 2016.
(242) J.C. Palmer, R.S. Singh, R. Chen, F. Martelli and P.G. Debenedetti, Density and Bond-Orientational Relaxations in Supercooled Water. Molec. Phys., 114, 2580, 2016.
(249) J.W. Biddle, R.S. Singh, E.M. Sparano, F. Ricci, M.A. González, C. Valeriani, J.L. Abascal, P.G. Debenedetti, M.A. Anisimov and F. Caupin, Two-Structure Thermodynamics for the TIP4P/2005 Model of Water Covering Supercooled and Deeply Stretched Regions. J. Chem. Phys., 146, 034502, 2017.
(252) Y.E. Altabet, A. Haji-Akbari and P.G. Debenedetti, Effect of Material Flexibility on the Thermodynamics and Kinetics of Hydrophobically Induced Evaporation of Water. Proc. Nat'l. Acad. Sci. USA, 114 , E2548, 2017.
(256) J.C. Palmer, A. Haji-Akbari, R. Singh, F. Martelli, R. Car, A.Z. Panagiotopoulos and P.G. Debenedetti, Comment on "The Putative Liquid-Liquid Transition is a Liquid-Solid Transition in Atomistic Models of Water" [Parts I and II: J. Chem. Phys. 135, 134503 (2011); J. Chem. Phys. 138, 214504 (2013)]. J. Chem. Phys., in press, 2017.
(C12) P.G. Debenedetti and R.M. Lynden-Bell, Properties of Liquids Made from Modified Water Models. In Water and Life. The Unique Properties of H2O, R.M. Lynden-Bell, S. Conway Morris, J.D. Barrow, J.L. Finney and C.L. Harper, Jr, eds., ch.6, CRC Press, 2010.
(M01) One Substance, Two Liquids? Invited News and Views article. Nature, 392, 127, 1998.
(M09) P.G. Debenedetti and S. Sarupria, Hydrate Molecular Ballet. Invited Perspectives article. Science, 326, 1070, 2009.
(M11) C. Vega, J.L.F. Abascal and P.G. Debenedetti, Physics and Chemistry of Water and Ice, Preface to Themed Issue on the Physics and Chemistry of Water and Ice. Phys. Chem. Chem. Phys., 13, 19660, 2011.
(M12) P.G. Debenedetti, Stretched to the Limit. Invited News and Views article. Nature Physics, 9, 7, 2013.


Metastable Liquids and Glasses
(005) P.G. Debenedetti and M. C. D'Antonio, On the Nature of the Tensile Instability in Metastable Liquids and its Relationship to Density Anomalies. J. Chem. Phys., 84, 3339, 1986.
(009) P.G. Debenedetti and M.C. D'Antonio, On the Entropy Changes and Fluctuations Occurring Near a Tensile Instability. J. Chem. Phys., 85, 4005, 1986.
(011) M.C. D'Antonio and P.G. Debenedetti, Loss of Tensile Strength in Liquids Without Property Discontinuities: a Thermodynamic Analysis. J. Chem. Phys., 86, 2229, 1987.
(016) P.G. Debenedetti and M.C. D'Antonio, Stability and Tensile Strength of Liquids Exhibiting Density Maxima. AIChE Journal, 34, 447, 1988.
(032) P.G. Debenedetti, V. S. Raghavan and S. S. Borick, Spinodal Curve of Some Supercooled Liquids. J. Phys. Chem., 95, 4540, 1991. [97 citations]
(046) R.J. Speedy and P.G. Debenedetti, The Entropy of a Network Crystal, Fluid and Glass. Molec. Phys., 81, 237, 1994.
(048) A. Chakravarthi, P.G. Debenedetti, S. Sastry, and S.-D. Yeo, Thermal Expansion and Stability Limits of Generalized van der Waals Fluids. J. Phys. Chem., 98, 6876, 1994.
(049) D.S. Corti and P.G. Debenedetti, A Computational Study of Metastability in Vapor-Liquid Equilibrium. Chem. Eng. Sci., 49, 2717, 1994.
(053) D.S. Corti and P.G. Debenedetti, Metastability and Constraints: a Study of the Superheated Lennard-Jones Liquid in the Void-Constrained Ensemble. Ind. & Eng. Chem. Res., 34, 3573, 1995.
(054) R.J. Speedy and P.G. Debenedetti, Persistence Time for Bonds in a Tetravalent Network Fluid. Molec. Phys., 86, 1375, 1995.
(057) P.G. Debenedetti, M.M. Atakan and R.J. Speedy, Comment on "Entropy Catastrophe and Configurational Entropies in Supercooled and Superheated Regimes", by K. Kishore and H.K. Shobha. J. Chem. Phys., 104, 5349, 1996.
(064) R.J. Speedy and P.G. Debenedetti, The Distribution of Tetravalent Network Glasses. Molec. Phys., 88, 1293, 1996. [65 citations]
(067) D.S. Corti, P.G. Debenedetti, S. Sastry and F.H. Stillinger, Constraints, Metastability, and Inherent Structures in Liquids. Phys. Rev. E, 55, 5522, 1997. [79 citations]
(074) S. Sastry, P.G. Debenedetti and F.H. Stillinger, Signatures of Distinct Dynamical Regimes in the Energy Landscape of a Glass-Forming Liquid. Nature, 393, 554, 1998. [683 citations]
(091) P.G. Debenedetti, F.H. Stillinger, T.M. Truskett and C.J. Roberts, The Equation of State of an Energy Landscape. J. Phys. Chem. B, 103, 7390, 1999. [86 citations]
(094) S. Sastry, P.G. Debenedetti, F.H. Stillinger, T.B. Schrøder, J.C. Dyre and S.C. Glotzer, Potential Energy Landscape Signatures of Slow Dynamics in Glass Forming Liquids. Physica A, 270, 310, 1999.
(095) M. Utz, P.G. Debenedetti and F.H. Stillinger, Atomistic Simulation of Aging and Rejuvenation in Glasses. Phys. Rev. Lett., 84, 1471, 2000. [108 citations]
(098) A. Vishnyakov, P.G. Debenedetti and A.V. Neimark, Statistical Geometry of Cavities in a Confined Metastable Fluid. Phys. Rev. E, 62, 538, 2000.
(105) P.G. Debenedetti and F.H. Stillinger, Supercooled Liquids and the Glass Transition. Nature, 410, 259, 2001. [2138 citations]
(106) M. Utz, P.G. Debenedetti and F.H. Stillinger, Isotropic Tensile Strength of Molecular Glasses. J. Chem. Phys., 114, 10049, 2001.
(108) F.H. Stillinger, P.G. Debenedetti and T.M. Truskett, The Kauzmann Paradox Revisited. J. Phys. Chem. B, 105, 11809, 2001. [75 citations]
(110) F.H. Stillinger and P.G. Debenedetti, Energy Landscape Diversity and Supercooled Liquid Properties. J. Chem. Phys., 116, 3353, 2002. [52 citations]
(113) M.S. Shell, P.G. Debenedetti and A.Z. Panagiotopoulos, Molecular Structural Order and Anomalies in Liquid Silica. Phys. Rev. E, 66, 011202, 2002. [165 citations]
(114) V.K. Shen, P.G. Debenedetti and F.H. Stillinger, Energy Landscape and Tensile Strength of n-Alkane Glasses. J. Phys. Chem. B, 106, 10447, 2002.
(120) M.S. Shell, P.G. Debenedetti, E. La Nave and F. Sciortino, Energy Landscapes, Ideal Glasses, and their Equation of State. J. Chem. Phys., 118, 8821, 2003. [50 citations]
(123) M.R. Feeney, P.G. Debenedetti and F.H. Stillinger, A Statistical Mechanical Model for Inverse Melting. J. Chem. Phys., 119, 4582, 2003.
(124) F.H. Stillinger and P.G. Debenedetti, Phase Transitions, Kauzmann Curves, and Inverse Melting. Biophys. Chem., 105, 211, 2003.
(125) E. La Nave, F. Sciortino, P. Tartaglia, M.S. Shell and P.G. Debenedetti, Test of Non-Equilibrium Thermodynamics in Glassy Systems: the Soft-Sphere Case. Phys. Rev. E, 68, 032103, 2003.
(130) P.G. Debenedetti, F.H. Stillinger and M.S. Shell, Model Energy Landscapes. J. Phys. Chem. B, 107, 14434, 2003.
(131) M.S. Shell, P.G. Debenedetti and A.Z. Panagiotopoulos, Saddles in the Energy Landscape: Extensivity and Thermodynamic Formalism. Phys. Rev. Lett., 92, 035506, 2004.
(133) M.S. Shell and P.G. Debenedetti, Thermodynamics and the Glass Transition in Model Energy Landscapes. Phys. Rev. E, 69, 051102, 2004.
(134) M.S. Shell, P.G. Debenedetti and F.H. Stillinger, Inherent Structure View of Self-Diffusion in Liquids. J. Phys. Chem. B, 108, 6772, 2004.
(140) E. La Nave, F. Sciortino, P. Tartaglia, M.S. Shell and P.G. Debenedetti, Reply to Comment on "Test of Nonequilibrium Thermodynamics in Glassy Systems: the Soft-Sphere Case". Phys. Rev. E, 71, 033102, 2005.
(148) M.S. Shell, P.G. Debenedetti and F.H. Stillinger, Dynamic Heterogeneity and Non-Gaussian Behavior in a Model Supercooled Liquid. J. Phys.: Condens. Matter, 17, S4035, 2005.
(151) M.S. Shell, P.G. Debenedetti and A.Z. Panagiotopoulos, A Conformal Solution Theory for the Energy Landscape and Glass Transition of Mixtures. Fluid Phase Equil., 241, 147, 2006.
(157) T.G. Lombardo, P.G. Debenedetti and F.H. Stillinger, Computational Probes of Molecular Motion in the Lewis and Wahnström Model of ortho-Terphenyl. J. Chem. Phys., 125, 174507, 2006.
(162) C. Chakravarthy, P.G. Debenedetti and F.H. Stillinger, Lindemann Measures for the Solid-Liquid Phase Transition. J. Chem. Phys., 126, 204508, 2007.
(188) Z. Shi, P.G. Debenedetti and F.H. Stillinger, Properties of Model Atomic Free-Standing Thin Films. J. Chem. Phys., 134, 114524, 2011.
(194) Z. Shi, P.G. Debenedetti, F.H. Stillinger and P. Ginart, Structure, Dynamics and Thermodynamics of a Family of Potentials with Tunable Softness. J. Chem. Phys., 135, 084513, 2011.
(211) Z. Shi, P.G. Debenedetti and F.H. Stillinger, Relaxation Processes in Liquids: Variations on a Theme by Stokes and Einstein. J. Chem. Phys., 138, 12A526, 2013.
(214) F.H. Stillinger and P.G. Debenedetti, Glass Transition Thermodynamics and Kinetics. Annu. Rev. Cond. Matter Phys., 4, 263, 2013. [58 citations]
(222) A. Haji-Akbari and P.G. Debenedetti, The Effect of Substrate on Thermodynamic and Kinetic Anisotropies in Atomic Thin Films. J. Chem. Phys., 141, 024506, 2014.
(236) A. Haji-Akbari and P.G. Debenedetti, Thermodynamic and Kinetic Anisotropies in Octane Thin Films. J. Chem. Phys., 143, 214501, 2015.
(248) Y.E. Altabet, F.H. Stillinger and P.G. Debenedetti, A Cavitation Transition in the Energy Landscape of Simple Cohesive Liquids and Glasses. J. Chem. Phys., 145, 211905, 2016.
(255) F. Ricci and P.G. Debenedetti, A Free Energy Study of the Liquid-Liquid Phase Transition of the Jagla Two-Scale Potential. J. Chem. Sci., 129, 801, 2017 .
(C11) P.G. Debenedetti, F.H. Stillinger, T.M. Truskett and C.P. Lewis, Theory of Supercooled Liquids and Glasses: Energy Landscape and Statistical Geometry Perspectives. In Molecular Modeling and Theory in Chemical Engineering, A. Chakraborty, ed., Adv. in Chem. Eng., 28, 21, 2001.


Protein Thermodynamics
(137) T.F. O'Connor, P.G. Debenedetti and J.D. Carbeck, Simultaneous Determination of Structural and Thermodynamic Effects of Carbohydrate Solutes on the Thermal Stability of Ribonuclease A. J. Amer. Chem. Soc., 126, 11794, 2004.
(150) M.S. Shell, P.G. Debenedetti and A.Z. Panagiotopoulos, Computational Characterization of the Sequence Landscape in Simple Protein Alphabets. Proteins. Struct., Funct. & Bioinformatics, 62, 232, 2006.
(161) T.F. O'Connor, P.G. Debenedetti and J.D. Carbeck, Stability of Proteins in Carbohydrates: Experiments and Modeling Using Scaled Particle Theory. Biophys. Chem., 127, 51, 2007.
(165) B.A. Patel, P.G. Debenedetti, F.H. Stillinger and P.J. Rossky, A Water-Explicit Lattice Model of Heat-, Cold-, and Pressure-Induced Protein Unfolding. Biophys. J., 93, 4116, 2007.
(168) N. Giovambattista, C.F. López, P.G. Debenedetti and P.J. Rossky, Hydrophobicity of Protein Surfaces. Separating Geometry from Chemistry. Proc. Nat'l. Acad. Sci. USA, 105, 2274, 2008. [141 citations]
(170) B.A. Patel, P.G. Debenedetti, F.H. Stillinger and P.J. Rossky, The Effect of Sequence on the Conformational Stability of a Model Heteropolymer in Explicit Water. J. Chem. Phys., 128, 175102, 2008.
(178) T. Cho, N. Byrne, D.J. Moore, B.A. Pethica, C.A. Angell and P.G. Debenedetti, Structure-Energy Relations in Hen Egg White Lysozyme Observed During Refolding from a Quenched Unfolded State. ChemComm., issue 29, 4441, 2009.
(183) A.L. Ferguson, S. Zhang, I. Dikiy, A.Z. Panagiotopoulos, P.G. Debenedetti and A.J. Link, An Experimental and Computational Investigation of Spontaneous Lasso Formation in Microcin J25. Biophys. J., 99, 3056, 2010.
(201) S. Matysiak, P.G. Debenedetti and P.J. Rossky, The Role of Hydrophobic Hydration in Protein Stability: a 3D Water-Explicit Protein Model Exhibiting Cold and Heat Denaturation. J. Phys. Chem. B, 116, 8095, 2012.
(202) H. Hatch and P.G. Debenedetti, Molecular Modeling of Mechanical Stresses on Proteins in Glassy Matrices: Formalism. J. Chem. Phys., 137, 035103, 2012.
(204) S. Romero-Vargas Castrillón, S. Matysiak, F.H. Stillinger, P.J. Rossky and P.G. Debenedetti, Thermal Stability of Hydrophobic Helical Oligomers: a Lattice Simulation Study in Explicit Water. J. Phys. Chem. B., 116, 9963, 2012.
(206) J.C. Palmer and P.G. Debenedetti, Computer Simulation of Water Sorption on Flexible Protein Crystals. J. Phys. Chem. Lett., 3, 2713, 2012.
(215) S. Sharma, S.K. Kumar, S.V. Buldyrev, P.G. Debenedetti, P.J. Rossky and H.E. Stanley, A Coarse-Grained Protein Model in a Water-like Solvent. Sci. Reports, 3, Art. 1841, doi: 10.1038/srep01841, 2013.
(220) H.W. Hatch, F.H. Stillinger and P.G. Debenedetti, Computational Study of the Stability of the Miniproteins Trp-Cage and GB1 Beta-Hairpin, and of the AK16 Peptide, Under Negative Pressure. J. Phys. Chem. B, 118, 7761, 2014.
(230) S. Kim, J.C. Palmer and P.G. Debenedetti, A Computational Study of the Effect of Matrix Structural Order on Water Sorption by Trp-Cage Miniproteins. J. Phys. Chem. B, 119, 1847, 2015.
(231) S. Kim, C.J. Dsilva, I.G. Kevrekidis and P.G. Debenedetti, Systematic Characterization of Protein Folding Pathways Using Diffusion Maps: Application to Trp-Cage Miniprotein. J. Chem. Phys., 142, 085101, 2015.
(243) S. Kim, D.R. Gupta and P.G. Debenedetti, Computational Investigation of Dynamical Transitions in Trp-cage Miniprotein Powders. Sci. Rep., 6, 25612, doi: 10.1038/srep25612, 2016.
(245) S. Kim, J.C. Palmer and P.G. Debenedetti, Computational Investigation of Cold Denaturation in the Trp-cage Miniprotein. Proc. Nat'l. Acad. Sci. USA, 113, 8991, 2016.
(251) S. Kim, E.M. Sparano, R.S. Singh and P.G. Debenedetti, Microscopic Origin of Hysteresis in Water Sorption on Protein Matrices. J. Phys. Chem. Lett., 8, 1185, 2017.
(254) R.S. Singh, J.C. Palmer, P.D.A. Pudney, P.K.C. Paul, C. Johannessen, P.G. Debenedetti, J. Raut, K. Lee, M. Noro and D. Tiemessen, Molecular Modeling and Structural Characterization of a High Glycine-Tyrosine Hair Keratin Associated Protein. Phys. Chem. Chem. Phys., 19 , 8575, 2017.
(258) S. Kim, R.S. Singh, P.K.C. Paul and Pablo G. Debenedetti, Effects of Disulfide Bridges and Backbone Connectivity on Water Sorption by Protein Matrices. Sci. Rep., in press, 2017.


Origin of Biological Homochirality
(174) T.G. Lombardo, F.H. Stillinger and P.G. Debenedetti, Thermodynamic Mechanism for Solution Phase Chiral Amplification. A Lattice Model. Proc. Nat'l. Acad. Sci. USA, 106, 15131, 2009.
(184) H.W. Hatch, F.H. Stillinger and P.G. Debenedetti, Chiral Symmetry Breaking in a Microscopic Model with Asymmetric Autocatalysis and Inhibition. J. Chem. Phys., 133, 224502, 2010.
(210) F. Ricci, F.H. Stillinger and P.G. Debenedetti, Creation and Persistence of Chiral Asymmetry in a Microscopically Reversible Molecular Model. J. Phys. Chem. B, 117, 602, 2013.
(218) F. Ricci, F.H. Stillinger and P.G. Debenedetti, A Computational Investigation of Attrition-Enhanced Chiral Symmetry Breaking in Conglomerate Crystals. J. Chem. Phys., 139, 174503, 2013.
(246) F. Latinwo, F.H. Stillinger and P.G. Debenedetti, Molecular Model for Chirality Phenomena. J. Chem. Phys., 145, 154503, 2016.


Biopreservation
(112) C.J. Roberts and P.G. Debenedetti, Engineering Pharmaceutical Stability with Amorphous Solids. AIChEJ., 48, 1140, 2002. [61 citations]
(132) S.L. Lee, P.G. Debenedetti, J.R. Errington, B.A. Pethica and D.J. Moore, A Calorimetric and Spectroscopic Study of DNA at Low Hydration. J. Phys. Chem. B, 108, 3098, 2004.
(156) S.L. Lee, A.E. Hafeman, P.G. Debenedetti, B.A. Pethica, and D.J. Moore, Solid-State Stabilization of alpha-Chymotrypsin and Catalase with Carbohydrates. Ind. & Eng. Chem. Res., 45, 5134, 2006.


Nucleation
(072) P.G. Debenedetti and H. Reiss, Reversible Work of Formation of an Embryo of a New Phase Within a Uniform Macroscopic Mother Phase. J. Chem. Phys., 108, 5498, 1998. [62 citations]
(088) V.K. Shen and P.G. Debenedetti, A Computational Study of Homogeneous Liquid-Vapor Nucleation in the Lennard-Jones Fluid. J. Chem. Phys., 111, 3581, 1999. [68 citations]
(089) P.G. Debenedetti and H. Reiss, Reply to the Comment on: Reversible Work of Formation of an Embryo of a New Phase Within a Uniform Macroscopic Mother Phase [J.Chem.Phys. 108, 5498 (1998)]. J. Chem. Phys., 111, 3781, 1999.
(104) V.K. Shen and P.G. Debenedetti, Density-functional Study of Homogeneous Bubble Nucleation in the Stretched Lennard-Jones Fluid. J. Chem. Phys., 114, 4149, 2001. [53 citations]
(118) V.K. Shen and P.G. Debenedetti, A Kinetic Theory of Homogeneous Bubble Nucleation. J. Chem. Phys., 118, 768, 2003.
(227) A. Haji-Akbari, R.S. DeFever, S. Sarupria and P.G. Debenedetti, Suppression of Sub-Surface Freezing in Free-Standing Thin Films of a Coarse-Grained Model of Water. Phys. Chem. Chem. Phys, 16, 25916, 2014.
(235) A. Haji-Akbari and P.G. Debenedetti, Direct Calculation of Ice Homogeneous Nucleation Rate for a Molecular Model of Water. Proc. Nat'l. Acad. Sci. USA, 112, 10582, 2015.
(238) M.M. Gianetti, A. Haji-Akbari, M.P. Longinotti and P.G. Debenedetti, Computational Investigation of Structure, Dynamics and Nucleation Kinetics of a Family of Modified Stillinger-Weber Model Fluids in Bulk and Free-Standing Thin Films. Phys. Chem. Chem. Phys., 18, 4102, 2016.
(253) A. Haji-Akbari and P.G. Debenedetti, Computational Investigation of Surface Freezing in a Molecular Model of Water. Proc. Nat'l. Acad. Sci. USA, 114 , 3316, 2017.
(259) A. Haji-Akbari and P.G. Debenedetti, Surface Freezing in Water: a Nexus of Experiments and Simulations. J. Chem. Phys., in press, 2017.
(C10) P.G. Debenedetti, 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.
(M05) When a Phase is Born. Invited News and Views article. Nature, 441, 168, 2006.


Formal Thermodynamics, Statistical Mechanics, Statistical Geometry
(002) P.G. Debenedetti, The Thermodynamic Fundamentals of Exergy. Chem. Eng. Ed., 18, 116, 1984.
(004) P.G. Debenedetti, On the Relationship Between Principal Fluctuations and Stability Coefficients in Multicomponent Systems. J. Chem. Phys., 84, 1778, 1986.
(006) P.G. Debenedetti, Generalized Massieu-Planck Functions: Geometric Representation, Extrema and Uniqueness Properties. J. Chem. Phys., 85, 2132, 1986.
(007) P.G. Debenedetti and S. K. Kumar, Infinite Dilution Fugacity Coefficients and the General Behavior of Dilute Binary Systems. AIChEJ., 32, 1253, 1986.
(013) P.G. Debenedetti, The Statistical Mechanical Theory of Concentration Fluctuations in Mixtures. J. Chem. Phys., 87, 1256, 1987.
(019) P.G. Debenedetti, Thermodynamic Stability of Single-Phase Fluids and Fluid Mixtures Under the Influence of Gravity. J. Chem. Phys., 89, 6881, 1988.
(069) S. Sastry, D.S. Corti, P.G. Debenedetti and F.H. Stillinger, Statistical Geometry of Particle Packings: I. Algorithm for Exact Determination of Connectivity, Volume and Surface Areas of Void Space in Mono- and Polydisperse Sphere Packings. Phys. Rev. E, 56, 5524, 1997. [108 citations]
(070) S. Sastry, P.G. Debenedetti and F.H. Stillinger, Statistical Geometry of Particle Packings: II. 'Weak Spots' in Liquids. Phys. Rev. E, 56, 5533, 1997. [67 citations]
(073) D.S. Corti and P.G. Debenedetti, Statistical Mechanics of Fluids Under Internal Constraints: Rigorous Results for the One-Dimensional Hard Rod Fluid. Phys. Rev. E, 57, 4211, 1998.
(077) T.M. Truskett, S. Torquato, S. Sastry, P.G. Debenedetti and F.H. Stillinger, A Structural Precursor to Freezing in the Hard-Disk and Hard-Sphere Systems. Phys. Rev. E, 58, 3083, 1998. [109 citations]
(078) F.H. Stillinger, P.G. Debenedetti and S. Sastry, Resolving Vibrational and Structural Contributions to Isothermal Compressibility. J.Chem.Phys., 109, 3983, 1998.
(080) S. Sastry, T.M. Truskett, P.G. Debenedetti, S. Torquato and F.H. Stillinger, Free Volume in the Hard-Sphere Liquid. Molec. Phys., 95, 289, 1998. [83 citations]
(083) T.M. Truskett, S. Torquato and P.G. Debenedetti, Density Fluctuations in Many-Body Systems. Phys. Rev. E, 58, 7369, 1998.
(085) F.H. Stillinger and P.G. Debenedetti, Distinguishing Vibrational and Structural Equilibration Contributions to Thermal Expansion. J. Phys. Chem. B, 103, 4052, 1999.
(086) T.M. Truskett and P.G. Debenedetti, The Statistical Geometry of Voids in Liquids. Fluid Phase Equil., 158-160, 549, 1999.
(096) S. Torquato, T.M. Truskett and P.G. Debenedetti, Is Random Close Packing of Spheres Well Defined?. Phys. Rev. Lett., 84, 2064, 2000. [714 citations]
(097) T.M. Truskett, S. Torquato and P.G. Debenedetti, Towards a Quantification of Disorder in Materials: Distinguishing Equilibrium and Glassy Sphere Packings. Phys. Rev. E, 62, 993, 2000. [187 citations]
(100) D.K. Stillinger, F.H. Stillinger, S. Torquato, T.M. Truskett and P.G. Debenedetti, Triangle Distribution and Equation of State for Classical Rigid Disks. J. Stat. Phys., 100, 49, 2000.
(101) F.H. Stillinger, D.K. Stillinger, S. Torquato, T.M. Truskett and P.G. Debenedetti, Equation of State of the Rigid Disk Fluid from its Triangle Distribution. J. Chem. Phys., 113, 10186, 2000.
(119) J.R. Errington, P.G. Debenedetti and S. Torquato, Quantification of Order in the Lennard-Jones System. J. Chem. Phys., 118, 2256, 2003. [88 citations]
(142) F.H. Stillinger and P.G. Debenedetti, An Alternative View of Self Diffusion and Shear Viscosity. J. Phys. Chem. B, 109, 6604, 2005.
(158) F.H. Stillinger, P.G. Debenedetti and S. Chatterjee, Scaled Particle Theory for Hard Sphere Pairs. I. Mathematical Structure. J. Chem. Phys, 125, 204504, 2006.
(159) S. Chatterjee, P.G. Debenedetti and F.H. Stillinger , Scaled Particle Theory for Hard Sphere Pairs. II. Numerical Analysis. J. Chem. Phys, 125, 204505, 2006.
(181) Y. Liu, A.Z. Panagiotopoulos and P.G. Debenedetti, Finite Size Scaling Study of the Vapor-Liquid Critical Properties of Confined Fluids: Crossover from 3D to 2D. J. Chem. Phys., 132, 144107, 2010.


Computer Simulation Methods and Algorithms
(010) P.G. Debenedetti, Derivation of Operational Definitions for the Computer Calculation of Partial Molar Properties in Multicomponent Mixtures. Chem. Phys. Lett., 132, 325, 1986.
(012) P.G. Debenedetti, Fluctuation-based Computer Calculation of Partial Molar Properties . I . Molecular Dynamics Simulation of Constant Volume Fluctuations. J. Chem. Phys., 86, 7126, 1987.
(015) P.G. Debenedetti, Fluctuation-based Computer Calculation of Partial Molar Properties. II. A Numerically Accurate Method for the Determination of Partial Molar Energies and Enthalpies. J. Chem. Phys., 88, 2681, 1988.
(021) P.G. Debenedetti, Fluctuation Simulations and the Calculation of Mechanical Partial Molar Properties. Molecular Simulation, 2, 33, 1989.
(028) A. A. Chialvo and P.G. Debenedetti , On the Use of the Verlet Neighbor List in Molecular Dynamics. Computer Phys . Commun., 60, 215, 1990.
(030) A. A. Chialvo and P.G. Debenedetti, On the Performance of an Automated Verlet Neighbor List Algorithm for Large Systems on a Vector Processor. Computer Phys. Commun., 64, 15, 1991.
(031) A. A. Chialvo and P.G. Debenedetti, Use of the McQuarrie Equation for the Computation of Shear Viscosity via Equilibrium Molecular Dynamics. Phys. Rev. A, 43, 4289, 1991.
(035) A.A. Chialvo and P.G. Debenedetti, Study of Solute-Solvent Interactions at Infinite Dilution via the Coupling Parameter Approach. Molecular Simulation, 7, 265, 1991.
(038) A.A. Chialvo and P.G. Debenedetti, An Automated Verlet Neighbor List Algorithm with a Multiple Time Step Approach for the Simulation of Large Systems. Computer Phys. Commun., 70, 467, 1992.
(117) M.S. Shell, P.G. Debenedetti and A.Z. Panagiotopoulos, Generalization of the Wang-Landau Method for Off-Lattice Simulations. Phys. Rev. E, 66, 056703, 2002. [147 citations]
(126) M.S. Shell, P.G. Debenedetti and A.Z. Panagiotopoulos, An Improved Monte Carlo Method for the Calculation of the Density of States. J. Chem. Phys., 119, 9406, 2003. [100 citations]
(139) M.S. Shell, P.G. Debenedetti and A.Z. Panagiotopoulos, Flat Histogram Dynamics and Optimization in Density of States Simulation of Fluids. J. Phys. Chem. B, 108, 19748, 2004.
(147) M.S. Shell, P.G. Debenedetti and F.H. Stillinger, Novel Computational Probes of Diffusive Motion. J. Phys. Chem. B, 109, 21329, 2005.
(149) C. Chakravarthy, P.G. Debenedetti and F.H. Stillinger, Generating Inherent Structures of Liquids: Comparison with Local Minimization Algorithms. J. Chem. Phys., 123, 206101, 2005.
(166) B.A. Patel, P.G. Debenedetti, F.H. Stillinger, Method for Efficient Computation of the Density of States in Water-Explicit Biopolymer Simulations on a Lattice. J. Phys. Chem. A, 111, 12651, 2007.
(190) A.L. Ferguson, A.Z. Panagiotopulos, P.G. Debenedetti and Y.G. Kevrekidis, Integrating Diffusion Maps with Umbrella Sampling: Application to Alanine Dipeptide. J. Chem. Phys., 134, 135103, 2011.
(193) A.L. Ferguson, A.Z. Panagiotopoulos, I.G. Kevrekidis and P.G. Debenedetti, Nonlinear Dimensionality Reduction in Molecular Simulation: The Diffusion Map Approach.(Frontiers article) . Chem. Phys. Lett. , 509, 1, 2011.
(200) K.B. Daly, J.B. Benziger, P.G. Debenedetti and A.Z. Panagiotopoulos, Massively Parallel Chemical Potential Calculations on Graphics Processing Units. Computer Phys. Commun., 183, 2054, 2012.
(229) J.C. Palmer and P.G. Debenedetti, Recent Advances in Molecular Simulation: a Chemical Engineering Perspective. AIChE J., 61, 370, 2015.
(247) J.R. Espinosa, J.M. Young, H. Jiang, D. Gupta, C. Vega, E. Sanz, P.G. Debenedetti and A.Z. Panagiotopoulos, On the Calculation of Solubilities via Direct Coexistence Simulations: Investigation of NaCl Aqueous Solutions and Lennard-Jones Binary Mixtures. J. Chem. Phys., 145, 154111, 2016.


Supercritical Fluids
(008) P.G. Debenedetti and R.C. Reid, Diffusion and Mass Transfer in Supercritical Fluids. AIChE J., 32, 2034, 1986. [134 citations]
(014) P.G. Debenedetti, Clustering in Dilute, Binary Supercritical Mixtures: a Fluctuation Analysis. Chem. Eng. Sci., 42, 2203, 1987. [170 citations]
(017) P.G. Debenedetti and S.K. Kumar, The Molecular Basis of Temperature Effects in Supercritical Extraction. AIChEJ., 34, 645, 1988. [68 citations]
(018) N.A. Collins, P.G. Debenedetti and S.Sundaresan, Disproportionation of Toluene over ZSM-5 under Near-Critical Conditions. AIChEJ., 34, 1211, 1988.
(020) R.S. Mohamed P.G. Debenedetti and R.K. Prud'homme, Effects of Process Conditions on Crystals Obtained from the Rapid Expansion of Supercritical Mixtures. AIChE J., 35, 325, 1989. [88 citations]
(022) P.G. Debenedetti and R.S. Mohamed, Attractive, Weakly Attractive, and Repulsive Near-Critical Systems. J. Chem. Phys., 90, 4528, 1989. [146 citations]
(024) I. B. Petsche and P.G. Debenedetti, Solute-Solvent Interactions in Infinitely Dilute Supercritical Mixtures: A Molecular Dynamics Investigation. J. Chem. Phys., 91, 7075, 1989. [219 citations]
(026) P.G. Debenedetti, I. B. Petsche and R.S. Mohamed, Clustering in Supercritical Mixtures: Theory, Applications and Simulations. Fluid Phase Equilibria, 52, 347, 1989.
(027) P.G. Debenedetti, Homogeneous Nucleation in Supercritical Fluids. AIChEJ., 36, 1289, 1990. [110 citations]
(029) I. B. Petsche and P.G. Debenedetti , Influence of Solute-Solvent Asymmetry Upon the Behavior of Dilute Supercritical Mixtures. J. Phys. Chem., 95, 386, 1991. [85 citations]
(033) J. W. Tom and P.G. Debenedetti, Particle Formation with Supercritical Fluids - A Review. J. Aerosol Sci., 22, 555, 1991. [252 citations]
(034) J.W. Tom and P.G. Debenedetti, Formation of Bioerodible Polymeric Microspheres and Microparticles by Rapid Expansion of Supercritical Solutions. Biotech.Prog., 7, 403, 1991. [151 citations]
(036) A.A. Chialvo and P.G. Debenedetti, Molecular Dynamics Study of Solute-Solute Microstructure in Attractive and Repulsive Supercritical Mixtures. Ind. Eng. Chem. Res., 31, 1391, 1992. [71 citations]
(037) P.G. Debenedetti and A. Chialvo, Solute-Solute Correlations in Infinitely Dilute Supercritical Mixtures. J. Chem. Phys., 97, 504, 1992.
(039) S.-D. Yeo, G.-B. Lim, P.G. Debenedetti and H. Bernstein, Formation of Microparticulate Protein Powders Using a Supercritical Anti-Solvent. Biotech. Bioeng., 41, 341, 1993. [242 citations]
(040) P.G. Debenedetti, J.W. Tom, X. Kwauk, and S.-D. Yeo, Rapid Expansion of Supercritical Solutions (RESS): Fundamentals and Applications. Fluid Phase Equil., 82, 311, 1993. [93 citations]
(041) P.G. Debenedetti, J.W. Tom, S-D. Yeo, and G-B. Lim, Application of Supercritical Fluids for the Production of Sustained Delivery Devices. J. Contr. Rel., 24, 27, 1993. [107 citations]
(043) X. Kwauk and P.G. Debenedetti, Mathematical Modelling of Aerosol Formation by Rapid Expansion of Supercritical Solutions in a Converging Nozzle. J. Aerosol Sci., 34, 445, 1993. [59 citations]
(044) J.W. Tom and P.G. Debenedetti, Integral Equation Study of Microstructure and Solvation in Model Attractive and Repulsive Supercritical Mixtures. Ind. Eng. Chem. Res., 32, 2118, 1993.
(045) S.-D. Yeo, P.G. Debenedetti, M. Radosz and H.-W. Schmidt, Supercritical Anti-Solvent (SAS) Process for Substituted Para-Linked Aromatic Polyamides: Phase Equilibrium and Morphology Study. Macromolecules, 26, 6207, 1993. [78 citations]
(047) J. W. Tom, P.G. Debenedetti and R. Jérome, Precipitation of Poly(L-lactic acid) and Composite Poly(L-lactic acid) - Pyrene Particles by Rapid Expansion of Supercritical Fluids. J. Supercrit. Fluids, 7, 9, 1994. [109 citations]
(050) S.-D. Yeo, P.G. Debenedetti, S. Patro, and T.M. Przybycien, Secondary Structure Characterization of Microparticulate Insulin Powders. J. Pharm. Sci., 83, 1651, 1994. [53 citations]
(051) S.-D. Yeo, P.G. Debenedetti, M. Radosz, R. Giesa, and H.-W. Schmidt, Supercritical Anti-Solvent (SAS) Process for a Series of Substituted Para-Linked Aromatic Polyamides. Macromolecules, 28, 1316, 1995.
(058) M.A. Winters, B.L. Knutson, P.G. Debenedetti, H.G. Sparks, T.M. Przybycien, C.L. Stevenson, and S.J. Prestrelski, Precipitation of Proteins in Supercritical Carbon Dioxide. J. Pharm. Sci., 85, 586, 1996. [148 citations]
(061) M.A. Winters, P.G. Debenedetti, P.D. Condo, M. Radosz, and H.-W. Schmidt, Effects of Compressed Carbon Dioxide on the Phase Equilibrium and Molecular Order of a Lyotropic Polyamide Solution. Macromolecules, 29, 4904, 1996.
(063) H. Inomata, S. Saito and P.G. Debenedetti, Molecular Dynamics Simulation of Infinitely Dilute Solutions of Benzene in Supercritical CO2. Fluid Phase Equil., 116, 282, 1996.
(065) C.A. Eckert, B.L. Knutson and P.G. Debenedetti, Supercritical Fluids as Solvents for Chemical and Materials Processing. Nature, 383, 313, 1996. [620 citations]
(068) M.A. Winters, P.G. Debenedetti, J. Carey, H.G. Sparks, S.U. Sane, and T.M. Przybycien, Long-Term and High-Temperature Storage of Supercritically-Processed Microparticulate Protein Powders. Pharm. Res., 14, 1370, 1997.
(084) M.A. Winters, D.Z. Frankel, P.G. Debenedetti, J. Carey, M. Devaney, and T.M. Przybycien, Protein Purification with Vapor-Phase Carbon Dioxide. Biotech. & Bioeng., 62, 247, 1999.
(092) J. Werling and P.G. Debenedetti, Numerical Modeling of Mass Transfer in the Supercritical Antisolvent Process. J. Supercrit. Fluids, 16, 167, 1999. [82 citations]
(099) J. Werling and P.G. Debenedetti, Numerical Modeling of Mass Transfer in the Supercritical Antisolvent Process: Miscible Conditions. J. Supercrit. Fluids, 18, 11, 2000. [77 citations]
(111) M. Weber, L.M. Russell and P.G. Debenedetti, 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. [70 citations]
(122) F. Chávez-Ríos, P.G. Debenedetti, J.J. Luo, R.N. Dave and R. Pfeffer, Estimation of Characteristic Time Scales in the Supercritical Antisolvent Process. Ind. & Eng. Chem. Res., 42, 3156, 2003.
(C02) P.G. Debenedetti and R. C. Reid, Binary Diffusion in Supercritical Fluids. p. 225 in Proc. Tech. Proceedings 3, Supercritical Fluid Technology, J.M.L. Penninger, M. Radosz, M.A. McHugh and V.J. Krukonis, eds., Elsevier Science Publishers, Amsterdam, 1985.
(C03) R. S. Mohamed, D. S. Halverson, P. G. Debenedetti and R. K. Prud'homme, Solids Formation Following the Expansion of Supercritical Mixtures. Supercritical Science and Technology, K.P.Johnston and J.M.L. Penninger, eds., ACS Symp. Ser. No. 406, Ch.23, 1989.
(C04) L. L. Lee, P. G. Debenedetti and H. D. Cochran, Fluctuation Theory of Supercritical Solutions. In Supercritical Fluid Technology, Reviews in Modern Theory and Applications, J. F. Ely and T. J. Bruno, eds., CRC Press, Ch. 4, 1991.
(C05) B.L. Knutson, D.L. Tomasko, C.A. Eckert, P.G. Debenedetti and A.A. Chialvo., Local Density Augmentation in Supercritical Solutions: a Comparison Between Fluorescence Spectroscopy and Molecular Dynamics Results. In Supercritical Fluid Technology. Theoretical and Applied Approaches in Analytical Chemistry, F.Bright and M.E.P. McNally, eds., ACS Symp. Ser. No. 488, Ch. 5, 1992. [64 citations]
(C06) J.W. Tom, G-B. Lim, Debenedetti, P.G. and R.K. Prud'homme., Applications of Supercritical Fluids in Controlled Release of Drugs. In Supercritical Engineering Science: Fundamentals and Applications, E. Kiran and J.F. Brennecke, eds., ACS Symp. Ser. No. 514, Ch. 19, 1993. [86 citations]
(C07) P.G. Debenedetti, Supercritical Fluids as Particle Formation Media. In Supercritical Fluids - Fundamentals for Application, E. Kiran and J.M.H. Levelt Sengers, eds., NATO ASI, Ser. E, 273, 719, 1994.
(C08) P.G. Debenedetti, Solute-Solute Interactions: Theory and Simulation. In Supercritical Fluids - Fundamentals for Application, E. Kiran and J.M.H. Levelt Sengers, eds., NATO ASI, Ser. E,, 273, 439, 1994.
(C09) B.L. Knutson, J.W. Tom and P.G. Debenedetti, Preparation of Microparticulates Using Supercritical Fluids. In Microparticulate Systems for the Delivery of Proteins and Vaccines, S. Cohen and H. Bernstein, eds., Marcel Dekker, Inc., New York., Ch. 3, 1996.


Fuel Cells
(001) P.G. Debenedetti and C.G.Vayenas, Steady State Analysis of High Temperature Fuel Cells. Chem. Eng. Sci., 38, 1817, 1983.
(003) C.G. Vayenas, P.G. Debenedetti, I.V. Yentekakis and L.L. Hegedus, Cross-Flow, Solid-State Electrochemical Reactors: a Steady-State Analysis. Ind. Eng. Chem. Fund., 24, 316, 1985. [56 citations]
(023) I.V. Yentekakis, P.G. Debenedetti and B.Costa, A Novel Fused Metal Anode Solid Electrolyte Fuel Cell for Direct Coal Gasification: A Steady State Model. Ind. Eng. Chem. Res., 28, 1414, 1989.
(217) K.B. Daly, J.B. Benziger, P.G. Debenedetti and A.Z. Panagiotopoulos, Molecular Dynamics Simulations of Water Sorption in a Perfluorosulfonic Acid Membrane. J. Phys. Chem. B, 117, 12649, 2013.
(223) K. Daly, J.B. Benziger, A.Z. Panagiotopoulos and P.G. Debenedetti, Molecular Dynamics Simulations of Water Permeation Across Nafion Membrane Interfaces. J. Phys. Chem. B, 118, 8798, 2014.
(228) K. Daly, A.Z. Panagiotopoulos, P.G. Debenedetti and J.B. Benziger, Viscosity of Nafion Oligomers as a Function of Hydration and Counterion Type: a Molecular Dynamics Study. J. Phys. Chem. B, 118, 13981, 2014.
(C01) P.G. Debenedetti, C. Vayenas, I.V. Yentekakis and L. Hegedus, Mathematical Modeling of Cross-Flow Solid State Electrochemical Reactors. ACS Symp. Ser. No. 237, Ch.10, 1984.


Miscellaneous
(025) A. A. Chialvo, D. L. Heath and P.G. Debenedetti, A Molecular Dynamics Study of the Influence of Elongation and Quadrupole Moment Upon Some Thermodynamic and Transport Properties of Linear Heteronuclear Triatomic Fluids. J. Chem. Phys., 91, 7818, 1989.
(055) J.K. Taylor, P.G. Debenedetti, W.W. Graessley, and S.K. Kumar, Compressibility Effects in the Analysis and Interpretation of Neutron Scattering Data from Polymer Blends. Macromolecules, 29, 764, 1996.
(056) M. Connolly, P.G. Debenedetti and H-H. Tung, Freeze Crystallization of Imipenem. J. Pharm. Sci., 85, 174, 1996.
(071) J.K. Taylor-Maranas, P.G. Debenedetti, W.W. Graessley, and S.K. Kumar, Compressibility Effects in Neutron Scattering by Polymer Blends. Macromolecules, 30, 6943, 1997.
(079) K.M. Layn, P.G. Debenedetti and R.K.Prud'homme, A Theoretical Study of Gemini Surfactant Phase Behavior. J. Chem. Phys., 109, 5651, 1998.
(081) J.K. Maranas, M. Mondello, G.S. Grest, S.K. Kumar, P.G. Debenedetti and W.W. Graessley, Liquid Structure, Thermodynamics, and Mixing Behavior of Saturated Hydrocarbon Polymers. 1. Cohesive Energy Density and Internal Pressure. Macromolecules, 31, 6991, 1998.
(082) J.K. Maranas, S.K. Kumar, P.G. Debenedetti, W.W. Graessley, M. Mondello and G.S. Grest, Liquid Structure, Thermodynamics, and Mixing Behavior of Saturated Hydrocarbon Polymers. 2. Pair Distribution Functions and the Regularity of Mixing. Macromolecules, 31, 6998, 1998.
(135) L. Chen, P.G. Debenedetti, C.W. Gear and I.G. Kevrekidis, From Molecular Dynamics to Coarse Self-Similar Solutions: a Simple Example Using Equation-Free Computation. J. Non-Newt. Fluid Mech., 120, 215, 2004.
(145) P.G. Debenedetti, Structure, Dynamics, and Thermodynamics in Complex Systems: Theoretical Challenges and Opportunities. AIChEJ., 51, 2391, 2005.
(225) J.R. Vella, F.H. Stillinger, A.Z. Panagiotopoulos and P.G. Debenedetti, A Comparison of the Predictive Capabilities of the Embedded-Atom Method and Modified Embedded-Atom Method Potentials for Lithium. J. Phys. Chem. B, 119, 8960, 2015.
(232) M. Chen, J.R. Vella, A.Z. Panagiotopoulos, P.G. Debenedetti, F.H. Stillinger and E.A. Carter, Liquid Li Structure and Dynamics: a Comparison Between OFDFT and Second Nearest-Neighbor Embedded-Atom Method. AIChE J., 61, 2841, 2015.
(234) D.J. Bozym, B. Uralcan, D.T. Limmer, M.A. Pope, N.J. Szamreta, P.G. Debenedetti and I.A. Aksay, Anomalous Capacitance Maximum of the Glassy Carbon-Ionic Liquid Interface through Dilution with Organic Solvents. J. Phys. Chem. Lett., 6, 2644, 2015.
(244) B. Uralcan, I.A. Aksay, P.G. Debenedetti and D.T. Limmer, Concentration Fluctuations and Capacitive Response in Dense Ionic Solutions. J. Phys. Chem. Lett., 7, 2333, 2016.
(250) J.R. Vella, M. Chen, F.H. Stillinger, E.A. Carter, P.G. Debenedetti and A.Z. Panagiotopoulos, Structural and Dynamic Properties of Liquid Tin from a New Modified Embedded-Atom Method Force Field. Phys. Rev. B, 95, 064202, 2017.
(257) J.R. Vella, M. Chen, S. Fürstenberg, F.H. Stillinger, E.A. Carter, P.G. Debenedetti and A.Z. Panagiotopoulos, Characterization of the Liquid Li-Solid Mo (110) Interface from Classical Molecular Dynamics for Plasma-Facing Applications. Nucl. Fusion, in press, 2017.
(M10) P.G. Debenedetti and S.C. Glotzer, Tribute to H. Eugene Stanley, Preface to H. Eugene Stanley Festschrift Issue. J. Phys. Chem. B, 115, 13963, 2011.

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