Quasichemical analysis of the cluster-pair approximation for the thermodynamics of proton hydration

The influence of water interfacial potentials on ion hydration in bulk water and near interfaces

(2013) Thomas L. Beck   CHEMICAL PHYSICS LETTERS

Length scales and interfacial potentials in ion hydration

(2013) Yu Shi et al.   JOURNAL OF CHEMICAL PHYSICS

The vapor-liquid interface potential of (multi)polar fluids and its influence on ion solvation

(2013) Lorand Horváth et al.   JOURNAL OF CHEMICAL PHYSICS

An improved treatment of empirical dispersion and a many-body energy decomposition scheme for the explicit polarization plus symmetry-adapted perturbation theory (XSAPT) method

(2013) Ka Un Lao et al.   JOURNAL OF CHEMICAL PHYSICS

Correspondence between Cluster-Ion and Bulk Solution Thermodynamic Properties: On the Validity of the Cluster-Pair-Based Approximation

(2013) Lukas Vlcek et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Ab Initio Path Integral Simulations for the Fluoride Ion–Water Clusters: Competitive Nuclear Quantum Effect Between F––Water and Water–Water Hydrogen Bonds

(2013) Yukio Kawashima et al.   JOURNAL OF PHYSICAL CHEMISTRY A

A Continuum Model of Solvation Energies Including Electrostatic, Dispersion, and Cavity Contributions

(2013) Timothy T. Duignan et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Free energy partitioning analysis of the driving forces that determine ion density profiles near the water liquid-vapor interface

(2012) Ayse Arslanargin et al.   JOURNAL OF CHEMICAL PHYSICS

Electrochemical Surface Potential Due to Classical Point Charge Models Drives Anion Adsorption to the Air–Water Interface

(2012) Marcel D. Baer et al.   Journal of Physical Chemistry Letters

Understanding the Surface Potential of Water

(2011) Shawn M. Kathmann et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Toward an Understanding of the Specific Ion Effect Using Density Functional Theory

(2011) Marcel D. Baer et al.   Journal of Physical Chemistry Letters

Hydration Free Energies by Energetic Partitioning of the Potential Distribution Theorem

(2011) Thomas L. Beck   JOURNAL OF STATISTICAL PHYSICS

Psi4: an open-source ab initio electronic structure program

(2011) Justin M. Turney et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Polarization and charge transfer in the hydration of chloride ions

(2010) Zhen Zhao et al.   JOURNAL OF CHEMICAL PHYSICS

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Simulating Monovalent and Divalent Ions in Aqueous Solution Using a Drude Polarizable Force Field

(2010) Haibo Yu et al.   Journal of Chemical Theory and Computation

An Improved Cluster Pair Correlation Method for Obtaining the Absolute Proton Hydration Energy and Enthalpy Evaluated with an Expanded Data Set

(2010) William A. Donald et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Probing the Hydration Structure of Polarizable Halides: A Multiedge XAFS and Molecular Dynamics Study of the Iodide Anion

(2010) John L. Fulton et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Current Status of the AMOEBA Polarizable Force Field

(2010) Jay W. Ponder et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Specific ion adsorption at the air/water interface: The role of hydrophobic solvation

(2009) Dominik Horinek et al.   CHEMICAL PHYSICS LETTERS

Ion selectivity from local configurations of ligands in solutions and ion channels

(2009) D. Asthagiri et al.   CHEMICAL PHYSICS LETTERS

Rational design of ion force fields based on thermodynamic solvation properties

(2009) Dominik Horinek et al.   JOURNAL OF CHEMICAL PHYSICS

Surface Potential at the Air−Water Interface Computed Using Density Functional Theory

(2009) Kevin Leung   Journal of Physical Chemistry Letters

Role of attractive methane-water interactions in the potential of mean force between methane molecules in water

(2008) D. Asthagiri et al.   JOURNAL OF CHEMICAL PHYSICS

Single ion hydration free energies: A consistent comparison between experiment and classical molecular simulation

(2008) Henry S. Ashbaugh et al.   JOURNAL OF CHEMICAL PHYSICS

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

Calculation of Solvation Free Energies of Charged Solutes Using Mixed Cluster/Continuum Models

(2008) Vyacheslav S. Bryantsev et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Molecular Dynamics Study of Ion Transfer and Distribution at the Interface of Water and 1,2-Dichlorethane

(2007) Collin D. Wick et al.   Journal of Physical Chemistry C