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Showing 1 to 3 of 3 for “"sigma profile"”.
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Predicting Phase Equilibria Using COSMO-Based Thermodynamic Models and the VT-2004 Sigma-Profile
… molecule-specific input for these models is the sigma profile, or the probability distribution of a molecular surface segment having a specific charge density. Generating the sigma profiles represents the most time-consuming and computationally expensive aspect of using COSMO-based methods. A …
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Application of COSMO-SAC to Solid Solubility in Pure and Mixed Solvent Mixtures for Organic Pharmacological Compounds
… two open literature databases, the VT-2005 Sigma Profile Database and the VT-2006 Solute Sigma Profile Database, that contain sigma profiles for 1,645 unique compounds. A sigma profile is a molecular-specific distribution of the surface-charge density, which enables the application of …
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Studies on Hydrogen-Pinch Analysis and Application of COSMO-SAC to Electrolytes
… We offer detailed procedure for obtaining sigma profiles for electrolytes. A sigma profile is a molecular-specific probability distribution of the surface-charge density, which enables the application of solvation-thermodynamic models to predict vapor-liquid and solid-liquid equilibria, and …