Simple electrolyte solutions: Comparison of DRISM and molecular dynamics results for alkali halide solutions

Solubility of NaCl in water by molecular simulation revisited

(2012) J. L. Aragones et al.   JOURNAL OF CHEMICAL PHYSICS

Application of efficient algorithm for solving six-dimensional molecular Ornstein-Zernike equation

(2012) R. Ishizuka et al.   JOURNAL OF CHEMICAL PHYSICS

Molecular Simulation of Aqueous Electrolyte Solubility. 3. Alkali-Halide Salts and Their Mixtures in Water and in Hydrochloric Acid

(2012) Filip Moučka et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Hydration Thermodynamics Using the Reference Interaction Site Model: Speed or Accuracy?

(2011) Andrey I. Frolov et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Integral Equations in the Study of Polar and Ionic Interaction Site Fluids

(2011) Jesse J. Howard et al.   JOURNAL OF STATISTICAL PHYSICS

Toward a Universal Model To Calculate the Solvation Thermodynamics of Druglike Molecules: The Importance of New Experimental Databases

(2011) David S. Palmer et al.   MOLECULAR PHARMACEUTICS

Electrolytes in biomolecular systems studied with the 3D-RISM/RISM theory

(2011) Yutaka Maruyama et al.   Interdisciplinary Sciences-Computational Life Sciences

Protein solvation from theory and simulation: Exact treatment of Coulomb interactions in three-dimensional theories

(2010) John S. Perkyns et al.   JOURNAL OF CHEMICAL PHYSICS

Three-Dimensional Molecular Theory of Solvation Coupled with Molecular Dynamics in Amber

(2010) Tyler Luchko et al.   Journal of Chemical Theory and Computation

Features of ion hydration and association in aqueous rubidium fluoride solutions at ambient conditions

(2010) M.V. Fedotova et al.   JOURNAL OF MOLECULAR LIQUIDS

Modeling Solvatochromic Shifts Using the Orbital-Free Embedding Potential at Statistically Mechanically Averaged Solvent Density

(2010) Jakub W. Kaminski et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Accounting for Polarization Cost When Using Fixed Charge Force Fields. II. Method and Application for Computing Effect of Polarization Cost on Free Energy of Hydration

(2010) William C. Swope et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Accounting for Polarization Cost When Using Fixed Charge Force Fields. I. Method for Computing Energy

(2010) William C. Swope et al.   JOURNAL OF PHYSICAL CHEMISTRY B

The Behavior of Ions near a Charged Wall—Dependence on Ion Size, Concentration, and Surface Charge.

(2010) Jesse J. Howard et al.   JOURNAL OF PHYSICAL CHEMISTRY B

An Accurate Prediction of Hydration Free Energies by Combination of Molecular Integral Equations Theory with Structural Descriptors

(2010) Ekaterina L. Ratkova et al.   JOURNAL OF PHYSICAL CHEMISTRY B

An MM/3D-RISM Approach for Ligand Binding Affinities

(2010) Samuel Genheden et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Towards a universal method for calculating hydration free energies: a 3D reference interaction site model with partial molar volume correction

(2010) David S Palmer et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Development of thermodynamic properties of electrolyte solutions with the help of RISM-calculations at the Born–Oppenheimer level

(2010) Georg Schmeer et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Thermodynamic consistency of energy and virial routes: An exact proof within the linearized Debye–Hückel theory

(2009) Andrés Santos et al.   JOURNAL OF CHEMICAL PHYSICS

Ion-specific thermodynamics of multicomponent electrolytes: A hybrid HNC/MD approach

(2009) Luboš Vrbka et al.   JOURNAL OF CHEMICAL PHYSICS

Effect of temperature and pressure on structural self-organization of aqueous sodium chloride solutions

(2009) Marina V. Fedotova   JOURNAL OF MOLECULAR LIQUIDS

Molecular Dynamics Simulations of the Dynamic and Energetic Properties of Alkali and Halide Ions Using Water-Model-Specific Ion Parameters

(2009) In Suk Joung et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Ion Solvation in a Water−Urea Mixture

(2009) Takeshi Yamazaki et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Solvation thermodynamics of alkali and halide ions in ionic liquids through integral equations

(2008) Samantha Bruzzone et al.   JOURNAL OF CHEMICAL PHYSICS

Closed-form expressions of the chemical potential for integral equation closures with certain bridge functions

(2008) Stefan M. Kast et al.   JOURNAL OF CHEMICAL PHYSICS

Treatment of charged solutes in three-dimensional integral equation theory

(2008) Thomas Kloss et al.   JOURNAL OF CHEMICAL PHYSICS

Hydration of ionic species studied by the reference interaction site model with a repulsive bridge correction

(2008) Gennady N. Chuev et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Determination of Alkali and Halide Monovalent Ion Parameters for Use in Explicitly Solvated Biomolecular Simulations

(2008) In Suk Joung et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Multiscale modelling of asphaltene disaggregation

(2008) Stanislav R. Stoyanov et al.   MOLECULAR SIMULATION