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The stress distributions needed for a pointwise identification are computed using an inverse elastostatic method without invoking the material properties in question.Free energy profiles for the proton transfer reactions in hydrogen-bonded complex of phenol with trimethylamine in methyl chloride solvent are studied with the reference interaction site model self-consistent field method.Regarding the charge and the solute diameter, the dependence of the free energy on these parameters is in qualitative agreement with former studies.Field-SEA: a model for computing the solvation free energies of nonpolar, polar, and charged solutes in water.Using the maximum principle, the bang-bang property of the optimal controls is established under appropriate assumptions.
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Thermodynamic properties of aqueous solutions containing alkali and halide ions are determined by molecular simulation.Glyoxal and Methylglyoxal Setschenow Salting Constants in Sulfate, Nitrate, and Chloride Solutions: Measurements and Gibbs Energies.
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