Solvation Thermodynamics: Theory and Applications (original) (raw)
Solvent scaling scheme for studying solvent restructuring thermodynamics in solvation processes
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Dispersion and repulsion contributions to the solvation energy: Refinements to a simple computational model in the continuum approximation
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Computations of Absolute Solvation Free Energies of Small Molecules Using Explicit and Implicit Solvent Model
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Size Dependence of Solvation Gibbs Energies: A Critique and a Rebuttal of Some Recent Publications
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A modified repulsive bridge correction to accurate evaluation of solvation free energy in integral equation theory for molecular liquids
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Development of solvation theories focused on solvation structure and electronic structure
Daisuke Yokogawa
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Generalized Solvation Heat Capacities
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Density functional theory of solvation in a polar solvent: Extracting the functional from homogeneous solvent simulations
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Hidden Breakdown of Linear Response: Projections of Molecular Motions in Nonequilibrium Simulations of Solvation Dynamics
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Evaluation of dispersion—repulsion contributions to the solvation energy. Calibration of the uniform approximation with the aid of RISM calculations
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Studies on free energy calculations. II. A theoretical approach to molecular solvation
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Solvation Free Energy Calculations Using a Continuum Dielectric Model for the Solvent and Gradient-Corrected Density Functional Theory for the Solute
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The Journal of Physical Chemistry, 1996
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Application of the configuration interaction method for quantum-chemical calculations of solvation effects
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Comparison Study of Polar and Nonpolar Contributions to Solvation Free Energy
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Implicit solvation models: equilibria, structure, spectra, and dynamics
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Equilibrium Solvation Structure and Free Energetics
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On the interpretation of the enthalpy of solvation of hydroxyl cyclohexane derivatives in different solvents
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Solvation Dynamics in Liquid Water. III. Energy Fluxes and Structural Changes
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Understanding nonequilibrium solute and solvent motions through molecular projections: Computer simulations of solvation dynamics in liquid tetrahydrofuran (THF)
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Solvation structure and dynamics of solutes in mixed polar solvents.
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Solvation Free Energy of Polar and Nonpolar Molecules in Water An Extended Interaction Site Integral Equation Theory in Three Dimensions2
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Solvation Free Energy of Polar and Nonpolar Molecules in Water An Extended Interaction Site Integral Equation Theory in Three Dimensions
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Calculation of Alkane to Water Solvation Free Energies Using Continuum Solvent Models
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Solvation Thermodynamics
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1987
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Thermochemistry of solvation: A self-consistent three-dimensional reference interaction site model approach
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The Journal of Chemical Physics, 2000
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Free energy of solvation from molecular dynamics simulations for low dielectric solvents
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Signatures of solvation thermodynamics in spectra of intermolecular vibrations
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Application of the Linearized MD Approach for Computing Equilibrium Solvation Free Energies of Charged and Dipolar Solutes in Polar Solvents
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