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Ion Sizes and Finite-Size Corrections for Ionic-Solvation Free Energies
Gerhard Hummer, Lawrence R. Pratt, Angel E. Garcia
Free energies of ionic solvation calculated from computer simulations exhibit a strong system size dependence. We perform a finite-size analysis based on a dielectric-continuum mod…
Molecular Modeling of Trifluoromethanesulfonic Acid for Solvation Theory
Stephen J. Paddison, Lawrence R. Pratt, Thomas Zawodzinski +1
Reported here are theoretical calculations on the triflic acid and water, establishing molecular scale information necessary to modeling of the structure, thermodynamics, and ionic…
Electrostatic potentials and free energies of solvation of polar and charged molecules
Gerhard Hummer, Lawrence R. Pratt, Angel E. Garcia +2
Theories of solvation free energies often involve electrostatic potentials at the position of a solute charge. Simulation calculations that apply cutoffs and periodic boundary cond…