Hydration of ionic species studied by the reference interaction site model with a repulsive bridge correction (original) (raw)
MST Continuum Study of the Hydration Free Energies of Monovalent Ionic Species
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Structure and reactivity of ion hydration complexes in solution
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Supporting information for Hydration of alkali and halide ions. I. Structure and energetics based on simulations with a polarizable force field
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A quasilinear RISM approach for the computation of solvation free energy of ionic species
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Molecular Dynamics Free Energy Perturbation Calculations: Influence of Nonbonded Parameters on the Free Energy of Hydration of Charged and Neutral Species
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Molecular Theories and Simulation of Ions and Polar Molecules in Water
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Absolute Hydration Free Energy Scale for Alkali and Halide Ions Established from Simulations with a Polarizable Force Field
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On the Calculation of the Absolute Solvation Free Energy of Ionic Species: Application of the Extrapolation Method to the Hydroxide Ion in Aqueous Solution
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Modeling the hydration of mono-atomic anions from the gas phase to the bulk phase: The case of the halide ions F−, Cl−, and Br−
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Length scales and interfacial potentials in ion hydration
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Multipole electrostatics in hydration free energy calculations
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Improving the Performance of the Coupled Reference Interaction Site Model−Hyper-netted Chain (RISM−HNC)/Simulation Method for Free Energy of Solvation
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Predictions of Hydration Free Energies from All-Atom Molecular Dynamics Simulations †
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Accuracy of free energies of hydration using CM1 and CM3 atomic charges
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