All Stories

  1. Challenges of and Insights into Acid-Catalyzed Transformations of Sugars
  2. Solvent-tuned hydrophobicity for faujasite-catalyzed cycloaddition of biomass-derived dimethylfuran for renewable p-xylene
  3. An Improvement to COSMO-SAC for Predicting Thermodynamic Properties
  4. Predicting adsorption of n-perfluorohexane in BCR-704 by molecular simulation
  5. Monte Carlo simulations for the free energies of C60 and C70 fullerene crystals by acceptance ratio method and expanded ensemble method
  6. Anisotropic Contributions to Protein–Protein Interactions
  7. Adsorption of HMF from Water/DMSO Solutions onto Hydrophobic Zeolites: Experiment and Simulation
  8. Comparison of Homogeneous and Heterogeneous Catalysts for Glucose-to-Fructose Isomerization in Aqueous Media
  9. Isosteric Heats of Gas and Liquid Adsorption
  10. Measurement of activity coefficients of mixtures by head-space gas chromatography: General procedure
  11. Hydration Free Energies of Multifunctional Nitroaromatic Compounds
  12. Physicochemical Properties of Hazardous Energetic Compounds from Molecular Simulation
  13. Commentary on “Thermodynamic Modeling of Activity Coefficient and Prediction of Solubility. Parts 1 and 2.”
  14. ChemInform Abstract: The Modeling of Biomass Processing
  15. Comparison of two simulation methods to compute solvation free energies and partition coefficients
  16. Conversion of Xylose to Furfural Using Lewis and Brønsted Acid Catalysts in Aqueous Media
  17. Solvation free energies and hydration structure of N-methyl-p-nitroaniline
  18. Molecular Screening of Alcohol and Polyol Adsorption onto MFI-Type Zeolites
  19. A perspective on the modeling of biomass processing
  20. Xylose Isomerization to Xylulose and its Dehydration to Furfural in Aqueous Media
  21. Passing of the torch
  22. Alcohol Adsorption onto Silicalite from Aqueous Solution
  23. Salting-in characteristics of globular proteins
  24. An experimental evaluation and molecular simulation of high temperature gas adsorption on nanoporous carbon
  25. Prediction of Soil Sorption Coefficients using Model Molecular Structures for Organic Matter and the Quantum Mechanical COSMO-SAC Model
  26. A method to calculate the one-electron reduction potentials for nitroaromatic compounds based on gas-phase quantum mechanics
  27. The generalized van der Waals partition function as a basis for excess free energy models
  28. Critical behavior of pure confined fluids from an extension of the van der Waals equation of state
  29. A Predictive Model for the Solubility and Octanol−Water Partition Coefficient of Pharmaceuticals
  30. Improvements of COSMO-SAC for vapor–liquid and liquid–liquid equilibrium predictions
  31. Reduction Rate Constants for Nitroaromatic Compounds Estimated from Adiabatic Electron Affinities
  32. Historical Observations on Laws of Thermodynamics
  33. Thermodynamic modeling of confined fluids using an extension of the generalized van der Waals theory
  34. Chapter 5. Mixing and Combining Rules
  35. Molecular Simulations for Adsorptive Separation of CO2/CH4 Mixture in Metal-Exposed, Catenated, and Charged Metal−Organic Frameworks
  36. Molecular Simulations for Adsorptive Separation of CO2/CH4 Mixture in Metal-Exposed, Catenated, and Charged Metal−Organic Frameworks
  37. Changes and more changes
  38. Quantum Mechanical Predictions of the Henry’s Law Constants and Their Temperature Dependence for the 209 Polychlorinated Biphenyl Congeners
  39. Water in hydrated orthorhombic lysozyme crystal: Insight from atomistic simulations
  40. New Group Contribution and Equation of State Models for Improved Engineering Practice
  41. Salting-Out of Lysozyme and Ovalbumin from Mixtures: Predicting Precipitation Performance from Protein−Protein Interactions
  42. Nanoporous carbon membranes for separation of nitrogen and oxygen: Insight from molecular simulations
  43. Refinement of COSMO−SAC and the Applications
  44. Solvation Free Energy of Amino Acids and Side-Chain Analogues
  45. Molecular Sieving Using Single Wall Carbon Nanotubes
  46. Theromodynamic properties from quantum chemistry
  47. Computational quantum mechanics: An underutilized tool in thermodynamics
  48. Thermodynamics
  49. Storage and Separation of CO2 and CH4 in Silicalite, C168 Schwarzite, and IRMOF-1:  A Comparative Study from Monte Carlo Simulation
  50. Correlation of vapor-liquid equilibria for binary mixtures with free energy-based equation of state mixing rules: Carbon dioxide with alcohols, hydrocarbons, and several other compounds
  51. Oxygenate Vapor-Liquid Equilibrium in Gasolines
  52. Capillary Phase Transitions of Linear and Branched Alkanes in Carbon Nanotubes from Molecular Simulation
  53. Preface to the Letters to the editor
  54. Monte Carlo Simulation for the Adsorption and Separation of Linear and Branched Alkanes in IRMOF-1
  55. Sigma-Profile Database for Using COSMO-Based Thermodynamic Methods
  56. Mass Transport of O2 and N2 in Nanoporous Carbon (C168 Schwarzite) Using a Quantum Mechanical Force Field and Molecular Dynamics Simulations
  57. A special transition
  58. Application of the COSMO−SAC−BP Solvation Model to Predictions of Normal Boiling Temperatures for Environmentally Significant Substances
  59. The Combined Simulation Approach of Atomistic and Continuum Models for the Thermodynamics of Lysozyme Crystals
  60. A Comparative Study of Nitrogen Physisorption on Different C70 Crystal Structures Using an Ab Initio Based Potential
  61. Separation of CO2 and N2 by Adsorption in C168 Schwarzite:  A Combination of Quantum Mechanics and Molecular Simulation Study
  62. Adsorption and separation of linear and branched alkanes on carbon nanotube bundles from configurational-bias Monte Carlo simulation
  63. Air separation by single wall carbon nanotubes: Thermodynamics and adsorptive selectivity
  64. Global Distribution of Methane Hydrate in Ocean Sediment
  65. Adsorption and phase transitions on nanoporous carbonaceous materials: insights from molecular simulations
  66. Culmination of the 50th year and some changes for the 51st year
  67. An Accurate Acetylene Intermolecular Potential for Phase Behavior Predictions from Quantum Chemistry
  68. Interatomic Lennard-Jones potentials of linear and branched alkanes calibrated by Gibbs ensemble simulations for vapor-liquid equilibria
  69. Prediction of Vapor Pressures and Enthalpies of Vaporization Using a COSMO Solvation Model
  70. The Thermodynamics of Solutions
  71. An ab Initio Study on the Effect of Carbon Surface Curvature and Ring Structure on N2(O2)−Carbon Intermolecular Potentials
  72. Direct measurement of protein osmotic second virial cross coefficients by cross-interaction chromatography
  73. Determination of fluid–solid transitions in model protein solutions using the histogram reweighting method and expanded ensemble simulations
  74. A Priori Phase Equilibrium Prediction from a Segment Contribution Solvation Model.
  75. Capillary Phase Transitions of n-Alkanes in a Carbon Nanotube
  76. The start of the 50th year!
  77. A Monte Carlo simulation study of the effect of carbon topology on nitrogen adsorption on graphite, a nanotube bundle, C60 fullerite, C168 schwarzite, and a nanoporous carbon
  78. Nitrogen adsorption on carbon nanotube bundles: Role of the external surface
  79. HM-IE:  Quantum Chemical Hybrid Methods for Calculating Interaction Energies
  80. Nonequilibrium Thermodynamics in Engineering and Science
  81. Ion Activities in Dilute Solutions near the Critical Point of Water
  82. Quantum mechanics: a new tool for engineering thermodynamics
  83. A New Model for the Viscosity of Electrolyte Solutions
  84. Monte Carlo Simulation of O2 and N2 Mixture Adsorption in Nanoporous Carbon (C168 Schwarzite)
  85. Monte Carlo Simulation of O2 and N2 Adsorption in Nanoporous Carbon (C168 Schwarzite)
  86. Predictions of gas hydrate phase equilibria and amounts in natural sediment porous media
  87. Ab initiopair potential and phase equilibria predictions for hydrogen chloride
  88. Monte Carlo Simulation of O2 and N2 Adsorption in Nanoporous Carbon (C168 Schwarzite)
  89. Thermodynamics
  90. Phase behavior of clathrate hydrates: a model for single and multiple gas component hydrates
  91. On the use of ab initio interaction energies for the accurate calculation of thermodynamic properties
  92. Predictive crystallization of ribonuclease A via rapid screening of osmotic second virial coefficients
  93. Improved and timely manuscript processing
  94. Ab initio pair potential and phase equilibria predictions for the refrigerant methyl fluoride
  95. Henry's law constant of organic compounds in water from a group contribution model with multipole corrections
  96. Ab initio pair potentials and phase equilibria predictions of halogenated compounds
  97. Ab Initio Intermolecular Potentials for Gas Hydrates and Their Predictions
  98. Prediction of the phase behavior of acetonitrile and methanol with ab initio pair potentials. I. Pure components
  99. Reply to Comments on “A Priori Phase Equilibrium Prediction from a Segment Contribution Solvation Model”
  100. Rapid Measurement of Protein Osmotic Second Virial Coefficients by Self-Interaction Chromatography
  101. Measurement of the Liquid−Liquid Equilibria for Mixtures of Water + Sodium Hydroxide + an Alkanol or Dimethyl Ether Using Near-Infrared Spectroscopy
  102. UNIFAC-FV Applied to Dendritic Macromolecules in Solution:  Comment on “Vapor−Liquid Equilibria for Dendritic-Polymer Solutions” (Lieu, J. G.; Liu, M.; Fréchet, J. M. J.; Prausnitz, J. M. J. Chem. Eng. Data 1999, 44, 613−620)
  103. A Priori Phase Equilibrium Prediction from a Segment Contribution Solvation Model
  104. Modeling of solid–supercritical fluid phase equilibria with a cubic equation of state—Gex model
  105. A Model for Hydration Interactions between Apoferritin Molecules in Solution
  106. Prediction of Excess Enthalpies Using a Gex/EOS Model
  107. Some chemical engineering applications of quantum chemical calculations
  108. A Simple Molecular Model for the Spontaneous Curvature and the Bending Constants of Nonionic Surfactant Monolayers at the Oil/Water Interface
  109. A Fugacity Model for Gas Hydrate Phase Equilibria
  110. Multipole Corrections To Account for Structure and Proximity Effects in Group Contribution Methods:  Octanol−Water Partition Coefficients
  111. Ab Initio Calculations of Cooperativity Effects on Clusters of Methanol, Ethanol, 1-Propanol, and Methanethiol
  112. Phase equilibria in the lysozyme-ammonium sulfate-water system
  113. In Memorium — Hasan Orbey
  114. Infinite dilution activity coefficients from ab initio solvation calculations
  115. The Korean War: Handbook of the Literature and Research
  116. Prediction of Octanol−Water Partition Coefficients Using a Group Contribution Solvation Model
  117. Unusual chemical thermodynamics
  118. Use of ab initio methods to make phase equilibria predictions using activity coefficient models
  119. A Novel Approach to Phase Equilibria Predictions Using Ab Initio Methods
  120. Headspace gas chromatography for measurement of infinite dilution activity coefficients of C4 alcohols in water
  121. Using Molecular Orbital Calculations To Describe the Phase Behavior of Cross-associating Mixtures
  122. Predictions of critical behavior using the Wong–Sandler mixing rule
  123. Modeling fluorocarbon vapor–liquid equilibria using the Wong–Sandler model
  124. Analysis of Thermodynamic Model Equations:  Mixing Rules in Cubic Equations of State
  125. Study of EOS-Gex mixing rules for liquid–liquid equilibria
  126. A Short History of Molecular Thermodynamics and a Tribute to John M. Prausnitz
  127. Critical point calculations for semi-continuous mixtures
  128. A completely analytic equation of state for the square-well chain fluid of variable well width
  129. Modeling of thermodynamically difficult systems
  130. Critical points with the Wong-Sandler mixing rule—I. Calculations with the van der Waals equation of state
  131. Critical points with the Wong-Sandler mixing rule—II. Calculations with a modified Peng-Robinson equation of state
  132. Using Molecular Orbital Calculations To Describe the Phase Behavior of Hydrogen-Bonding Fluids
  133. Thermodynamics of hydrogen bonding from molecular orbital theory: 2. Organics
  134. Thermodynamics of hydrogen bonding from molecular orbital theory: 1. Water
  135. A comparison of Huron-Vidal type mixing rules of mixtures of compounds with large size differences, and a new mixing rule
  136. Phase equilibria for the mean-force potential of globular protein solutions
  137. Analysis of excess free energy based equations of state models
  138. A comparison of various cubic equation of state mixing rules for the simultaneous description of excess enthalpies and vapor-liquid equilibria
  139. Vapour-liquid equilibria of exponential-six fluids
  140. Effect of ionic strength and ionic species on partitioning behavior of hydrophobic and hydrophilic polystyrene latex beads in aqueous two-phase polymer systems
  141. The viscosity of liquid hydrocarbons and their mixtures
  142. Vapor−Liquid Equilibrium of the Acetic Acid + Octane Binary System at 323.15 K and 343.15 K
  143. A Modified UNIQUAC Model That Includes Hydrogen Bonding
  144. Temperature Dependence of Infinite Dilution Activity Coefficients in Octanol and Octanol/Water Partition Coefficients of Some Volatile Halogenated Organic Compounds
  145. Liquid-liquid equilibria of fuel oxygenate + water + hydrocarbon mixtures. 3. Effect of temperature
  146. Equation of State Modeling of Refrigerant Mixtures
  147. Aqueous Solubilities and Infinite Dilution Activity Coefficients of Several Polycyclic Aromatic Hydrocarbons
  148. Total Pressure Measurements of Binary Mixtures Containing tert-Amyl Methyl Ether and tert-Amyl Alcohol
  149. Reformulation of Wong-Sandler mixing rule for cubic equations of state
  150. Liquid-Liquid Equilibria of Fuel Oxygenate + Water + Hydrocarbon Mixtures. 2
  151. Liquid-Liquid Equilibria of Fuel Oxygenate + Water + Hydrocarbon Mixtures. 1
  152. The correlation functions of hard‐sphere chain fluids: Comparison of the Wertheim integral equation theory with the Monte Carlo simulation
  153. Aqueous Two-Phase Systems. 2. Protein Partitioning
  154. Aqueous Two-Phase Systems. 1. Salt Partitioning
  155. An equation of state for the hard-sphere chain fluid: theory and Monte Carlo simulation
  156. Vapor-liquid equilibrium of polymer solutions using a cubic equation of state
  157. Vapor-Liquid Equilibria of Hydrocarbons and tert-Amyl Methyl Ether
  158. Vapor-Liquid Equilibria of Binary Mixtures with Ethyl tert-Butyl Ether
  159. Reply to Miadonye et al.
  160. Vapor-liquid equilibria of some hydrogen + hydrocarbon systems with the Wong-Sandler mixing rule
  161. Determination of Infinite Dilution Activity Coefficients and 1-Octanol/Water Partition Coefficients of Volatile Organic Pollutants
  162. A real function representation for the structure of the hard-sphere fluid
  163. Equations of State for Phase Equilibrium Computations
  164. Prediction of vapor-liquid equilibria at high pressures using activity coefficient parameters obtained from low-pressure data: a comparison of two equation of state mixing rules
  165. The prediction of the viscosity of liquid hydrocarbons and their mixtures as a function of temperature and pressure
  166. Accurate equation of state predictions at high temperatures and pressures using the existing UNIFAC model
  167. Computer simulation of molecular fluid mixtures: Results and two new one-fluid models
  168. Vapor-liquid equilibria of hydrocarbons and fuel oxygenates. 2
  169. The thermodynamics of long-lived organic pollutants
  170. Simulation results and corresponding states correlation for pure rigid molecular fluids
  171. Infinite dilution activity coefficients and Henry's law coefficients of some priority water pollutants determined by a relative gas chromatographic method
  172. Infinite dilution activity coefficients and solubilities of halogenated hydrocarbons in water at ambient temperatures
  173. A theoretically correct mixing rule for cubic equations of state
  174. Vapor-liquid equilibrium from infinite dilution activity coefficients: measurement and prediction of oxygenated fuel additives with alkanes
  175. Microbial growth thermodynamics
  176. Equations of state from generalized perturbation theory
  177. Vapor-liquid equilibria of hydrocarbons and fuel oxygenates
  178. Relative measurements of activity coefficients at infinite dilution by gas chromatography
  179. Influence of supercritical fluid solvent density on benzyl phenyl ether pyrolysis: indications of diffusional limitations
  180. Use of ab initio quantum mechanics calculations in group contribution methods. 1. Theory and the basis for group identifications
  181. High-pressure vapor-liquid equilibrium of some binary mixtures of cyclopentane, argon, nitrogen, N-butane, and neopentane
  182. PREFACE
  183. Lumping or Pseudocomponent Identification in Phase Equilibrium Calculations
  184. A study of the Buckingham exponential-six fluid mixtures
  185. A Note On The Method of Moments in The Thermodynamics of Continuous Mixtures
  186. Isothermal vapor-liquid equilibrium of binary mixtures containing morpholine
  187. Equations of state from generalized perturbation theory. Part 1. The hard-core Lennard-Jones fluid
  188. In Defense of Naval Supremacy: Finance, Technology, and British Naval Policy, 1889-1914.
  189. The Benzylphenylether thermolysis mechanism: Insights from phase behavior
  190. The generalized van der Waals theory of pure fluids and mixtures
  191. Vancomycin partitioning in aqueous two-phase systems: Effects of pH, salts, and an affinity ligand
  192. Neighbor effects on the group contribution method: infinite dilution activity coefficients of binary systems containing primary amines and alcohols
  193. Critical evaluation of equation of state mixing rules for the prediction of high-pressure phase equilibria
  194. High pressure vapor-liquid equilibria of mixtures of nitrogen, carbon dioxide, and cyclohexane
  195. High-pressure vapor-liquid equilibria of the binary mixtures nitrogen + n-butane and argon + n-butane
  196. The generalized van der waals partition function. V. Mixture of square-well fluids of different sizes and energies
  197. Generalized temperature-dependent parameters for the Peng-Robinson equation of state for n-alkanes
  198. High-pressure vapor-liquid equilibria involving mixtures of nitrogen, carbon dioxide, and n-butane
  199. Free energies of mixing
  200. Vapor-liquid equilibrium of 1,3-dioxolane systems
  201. Reactions in and with supercritical fluids: effect of phase behavior on dibenzyl ether pyrolysis kinetics
  202. Proximity effects on the predictions of the UNIFAC model: I. Ethers
  203. Monte Carlo Study of the Buckingham Exponential-six Fluid
  204. Ebulliometric method for measuring activity coefficients at infinite dilution: systems with cyclic ethers
  205. The excess gibbs free energy of aqueous nonelectrolyte solutions
  206. Affinity Partitioning and Its Potential in Biotechnology
  207. Vapor-liquid equilibria for binary mixtures of butyl ether with 2-furaldehyde and with 2-, 3-, and 4-heptanone
  208. Vapor-liquid equilibria of tetrahydrofuran systems
  209. Vapor—liquid equilibria of 2-propanol + water + N,N-dimethyl formamide
  210. Vapor-liquid equilibrium of ethanol/water/N,N-dimethylformamide
  211. Vapor-liquid equilibrium of the mixtures 2-furaldehyde/1-butanol and 2-furaldehyde/4-methyl-2-pentanone
  212. Temperature-dependent parameters and the Peng-Robinson equation of state
  213. The generalized van der waals partition function—IV. Local composition models for mixtures of unequal-size molecules
  214. Phase equilibrium calculations for continuous and semicontinuous mixtures
  215. Vapor-liquid equilibrium of binary and ternary mixtures of isobutyraldehyde/ethyl acetate/N,N-dimethylformamide
  216. The evaluation of Fourier-Bessel transforms in statistical mechanics
  217. On the problem of phase identification in a mixture
  218. A proper theoretical basis for local composition mixing rules and a new class of activity coefficient models
  219. Chemical Engineering Thermodynamics: Education and Application
  220. The generalized van der waals partition function. I. basic theory
  221. Vapor-liquid equilibrium for four mixtures containing N,N-dimethylformamide
  222. Excess volumes of the water/methanol, n-heptane/ethyl acetate, n-heptane/n-butyraldehyde, and n-heptane/isobutyraldehyde systems
  223. Vapor-liquid equilibria of {xCH3CH(CH3)CHO+(1−x)C7H16}(l) and {xCH3CO2C2H5+(1−x)C7H16}(l)
  224. Calculation of vapor-liquid-liquid equilibrium with cubic equations of state and a corresponding states principle
  225. Vapor-liquid equilibria for three aldehyde/hydrocarbon mixtures
  226. Vapor-liquid equilibrium calculations by use of generalized corresponding states principle. 1. New mixing rules
  227. Monte Carlo simulation of liquid ethane
  228. Thermodynamic properties of binary mixtures containing aldehydes. II. Liquid-vapor equilibria in normal or branched alkanal + normal alkane mixtures: Analysis in terms of a quasichemical group-contribution model
  229. Sensitivity of distillation process design and operation to VLE data
  230. On the coordination numbers for rigid spheres
  231. Vapor-liquid equilibriums for the carbon dioxide-1-butene system at 37.7 and 45.0.degree.C
  232. Monte Carlo simulation of liquid neopentane
  233. Padé approximants, the second virial coefficient and perturbation theory
  234. The use of a non-spherical reference potential in statistical mechanical perturbation theory
  235. A generalization of the corresponding states principle using two nonspherical reference fluids
  236. The Prediction of CO2 Solubility and Swelling Factors for Enhanced Oil Recovery
  237. A Corresponding States equation for saturated liquid densities. II. Applications to the calculation of swelling factors of CO 2 —crude oil systems
  238. The Viscosity and Thermal Conductivity of Simple Dense Gases
  239. Fluid phase equilibria, edited by H. Renon, Elsevier Scientific Publishing Company, Amsterdam and New York,$57.75 for Volume I(in four issues)
  240. Phase Equilibria and Fluid Properties in the Chemical Industry
  241. X-ray diffraction study of liquid carbon disulphide
  242. Blip function calculation of the radial distribution functions for a binary liquid mixture
  243. Temperature Dependence of the Knudsen Permeability
  244. Transport Properties of Almost-Lorentzian Mixtures
  245. Kinetic‐Theory Deviations from Blanc's Law of Ion Mobilities
  246. Thermal Conductivity of Polyatomic Gases
  247. Thermal Diffusion in a Loaded Sphere—Smooth Sphere Mixture: A Model for4He–HT and3He–HD
  248. Kinetic Theory of Loaded Spheres. IV. Thermal Diffusion in a Dilute‐Gas Mixture of D2and HT
  249. Kinetic Theory of Loaded Spheres. III. Transport Coefficients for the Dense Gas
  250. Transport Properties of Polyatomic Fluids. II. A Dilute Gas of Spherocylinders
  251. Kinetic Theory of Loaded Spheres. II
  252. Quenching of the Scintillation Process in Plastics by Organometallics1
  253. Nonstationary Diffusion
  254. 1,3,5-TRIARYL-2-PYRAZOLINES AS WAVE LENGTH SHIFTERS IN SCINTILLATION PLASTICS1a