An open and extensible sigma-profile database for COSMO-based models

A novel multiscale approach for rapid prediction of phase behaviors with consideration of molecular conformations

(2016) Li Yang et al.   AICHE JOURNAL

A Critical Evaluation on the Performance of COSMO-SAC Models for Vapor–Liquid and Liquid–Liquid Equilibrium Predictions Based on Different Quantum Chemical Calculations

(2016) Wei-Lin Chen et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Reparameterization of COSMO-SAC for Phase Equilibrium Properties Based on Critically Evaluated Data

(2015) Eugene Paulechka et al.   JOURNAL OF CHEMICAL AND ENGINEERING DATA

Assessing the reliability of predictive activity coefficient models for molecules consisting of several functional groups

(2013) R. P. Gerber et al.   BRAZILIAN JOURNAL OF CHEMICAL ENGINEERING

An Evaluation of COSMO-SAC Model and Its Evolutions for the Prediction of Drug-Like Molecule Solubility: Part 1

(2013) Baptiste Bouillot et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Functional-Segment Activity Coefficient Model. 1. Model Formulation

(2013) Rafael de P. Soares et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Functional-Segment Activity Coefficient Model. 2. Associating Mixtures

(2013) Rafael de P. Soares et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Avogadro: an advanced semantic chemical editor, visualization, and analysis platform

(2012) Marcus D Hanwell et al.   Journal of Cheminformatics

On the influence of basis sets and quantum chemical methods on the prediction accuracy of COSMO-RS

(2011) Robert Franke et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Prediction of vapor-liquid equilibrium for polymer solutions based on the COSMO-SAC model

(2010) Li Yang et al.   AICHE JOURNAL

Improvements of COSMO-SAC for vapor–liquid and liquid–liquid equilibrium predictions

(2010) Chieh-Ming Hsieh et al.   FLUID PHASE EQUILIBRIA

Prediction of the Phase Behavior of Ionic Liquid Solutions

(2010) Li Yang et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Group contribution prediction of surface charge density distribution of molecules for COSMO-SAC

(2009) Tiancheng Mu et al.   AICHE JOURNAL

A comparison of mixing rules for the combination of COSMO-RS and the Peng–Robinson equation of state

(2008) Kai Leonhard et al.   FLUID PHASE EQUILIBRIA

Use of GAMESS/COSMO program in support of COSMO-SAC model applications in phase equilibrium prediction calculations

(2008) Shu Wang et al.   FLUID PHASE EQUILIBRIA