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Regularizing binding energy distributions and thermodynamics of hydration. Application to water modeled with classical and ab initio simulations
potential distribution theorem hydration free energy hybrid Monte Carlo vapor-liquid equilibrium
2011/8/5
Abstract: The high-energy tail of the distribution of solute-solvent interaction energies is poorly characterized for condensed systems, but this tail region is of principal interest in determining th...
Range of ion specific effects in the hydration of ions
Hofmeister effect, potential distribution theorem, Monte Carlo, simulations
2011/8/29
Within the quasichemical approach, the hydration free energy of an ion is decomposed into a chemical term accounting for ion specific ion-water interactions within the coordination sphere and nonspeci...