Estimation of Solvation Quantities from Experimental Thermodynamic Data: Development of the Comprehensive CompSol Databank for Pure and Mixed Solutes

Improving Students’ Understanding of the Connections between the Concepts of Real-Gas Mixtures, Gas Ideal-Solutions, and Perfect-Gas Mixtures

(2016) Romain Privat et al.   JOURNAL OF CHEMICAL EDUCATION

Automatic parametrization of non-polar implicit solvent models for the blind prediction of solvation free energies

(2016) Bao Wang et al.   JOURNAL OF CHEMICAL PHYSICS

Thermodynamic study of tetrachloromethane or heptane + cycloalkane mixtures

(2016) Luciano Lepori et al.   JOURNAL OF THERMAL ANALYSIS AND CALORIMETRY

Standard molar Gibbs free energy and enthalpy of solvation of low polar solutes in formamide derivatives at 298K

(2016) I.A. Sedov et al.   THERMOCHIMICA ACTA

Solvation Thermodynamics of Organic Molecules by the Molecular Integral Equation Theory: Approaching Chemical Accuracy

(2015) Ekaterina L. Ratkova et al.   CHEMICAL REVIEWS

Predicting Abraham model solvent coefficients

(2015) Jean-Claude Bradley et al.   Chemistry Central Journal

Thermodynamic study of heptane+amine mixtures. V. Excess and solvation Gibbs energies

(2015) L. Lepori et al.   FLUID PHASE EQUILIBRIA

Force Field Benchmark of Organic Liquids. 2. Gibbs Energy of Solvation

(2015) Jin Zhang et al.   Journal of Chemical Information and Modeling

Calculation of Solvation Free Energies with DCOSMO-RS

(2015) Andreas Klamt et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Prediction of Phase Separation Using a Modified Regular Solution Theory and the SMD Continuum Solvation Model

(2015) Josefredo R. Pliego Jr.   JOURNAL OF THE BRAZILIAN CHEMICAL SOCIETY

Prediction of Solvation Free Energies with Thermodynamic Integration Using the General Amber Force Field

(2014) Silvia A. Martins et al.   Journal of Chemical Theory and Computation

FreeSolv: a database of experimental and calculated hydration free energies, with input files

(2014) David L. Mobley et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Enthalpies and Gibbs free energies of solvation in ethylene glycol at 298K: Influence of the solvophobic effect

(2013) I.A. Sedov et al.   FLUID PHASE EQUILIBRIA

An Extensible Framework for Capturing Solvent Effects in Computer Generated Kinetic Models

(2013) Amrit Jalan et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Solvophobic effects and relationships between the Gibbs energy and enthalpy for the solvation process

(2011) Igor A. Sedov et al.   JOURNAL OF PHYSICAL ORGANIC CHEMISTRY

Evaluating the contribution of solvophobic effects to the Gibbs energy of solvation in methanol

(2011) I. A. Sedov et al.   Russian Journal of Physical Chemistry A

A molecular dynamics study of the Gibbs free energy of solvation of fullerene particles in octanol and water

(2009) Patrick S. Redmill et al.   CARBON

First-Principles Predictions of Vapor−Liquid Equilibria for Pure and Mixture Fluids from the Combined Use of Cubic Equations of State and Solvation Calculations

(2009) Chieh-Ming Hsieh et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Possibility of predicting separations in supercritical fluid chromatography with the solvation parameter model

(2009) C. West et al.   JOURNAL OF CHROMATOGRAPHY A

The SAMP1 Solvation Challenge: Further Lessons Regarding the Pitfalls of Parametrization†

(2009) Anthony Nicholls et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Prediction of SAMPL-1 Hydration Free Energies Using a Continuum Electrostatics-Dispersion Model†

(2009) Traian Sulea et al.   JOURNAL OF PHYSICAL CHEMISTRY B

A Blind Challenge for Computational Solvation Free Energies: Introduction and Overview

(2009) J. Peter Guthrie   JOURNAL OF PHYSICAL CHEMISTRY B

Determination of cubic equation of state parameters for pure fluids from first principle solvation calculations

(2008) Chieh‐Ming Hsieh et al.   AICHE JOURNAL

Molecular Recognition and Binding Free Energy Calculations in Drug Development

(2008) B. Dominy   CURRENT PHARMACEUTICAL BIOTECHNOLOGY

Solvation parameter model of comprehensive two-dimensional gas chromatography separations

(2008) John V. Seeley et al.   JOURNAL OF CHROMATOGRAPHY A