methanethiol/dichloromethane

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Use of the three-phase model and headspace analysis for the facile determination of all partition/association constants for highly volatile solute-cyclodextrin-water systems.

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A versatile method for measuring the partition coefficients of volatile analytes with an aqueous pseudophase using headspace gas chromatography is reported. A "three-phase" model accounts for all equilibria present in the system, including the partitioning of the analyte in the gas and aqueous

New approach to free energy of solvation applying continuum models to molecular dynamics simulation.

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A new approach to the calculation of the free energy of solvation from trajectories obtained by molecular dynamics simulation is presented. The free energy of solvation is computed as the sum of three contributions originated at the cavitation of the solute by the solvent, the solute-solvent

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