The thermodynamics of proton hydration and the electrochemical surface potential of water

Charge Asymmetry at Aqueous Hydrophobic Interfaces and Hydration Shells

(2014) Rüdiger Scheu et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

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

(2014) Travis Pollard et al.   JOURNAL OF CHEMICAL PHYSICS

The Role of Broken Symmetry in Solvation of a Spherical Cavity in Classical and Quantum Water Models

(2014) Richard C. Remsing et al.   Journal of Physical Chemistry Letters

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

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

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

Bronsted basicity of the air-water interface

(2012) H. Mishra et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

A Local Entropic Signature of Specific Ion Hydration

(2011) Thomas L. Beck   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

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

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

Current Status of the AMOEBA Polarizable Force Field

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

On Ion and Molecular Polarization of Halides in Water

(2009) Elvira Guàrdia et al.   Journal of Chemical Theory and Computation

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

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

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