Understanding the scale of the single ion free energy: A critical test of the tetra-phenyl arsonium and tetra-phenyl borate assumption

Revisiting the hydration structure of aqueous Na+

(2017) M. Galib et al.   JOURNAL OF CHEMICAL PHYSICS

Electrostatic solvation free energies of charged hard spheres using molecular dynamics with density functional theory interactions

(2017) Timothy T. Duignan et al.   JOURNAL OF CHEMICAL PHYSICS

Real single ion solvation free energies with quantum mechanical simulation

(2017) Timothy T. Duignan et al.   Chemical Science

Toward a quantitative theory of Hofmeister phenomena: From quantum effects to thermodynamics

(2016) Travis P. Pollard et al.   CURRENT OPINION IN COLLOID & INTERFACE SCIENCE

Origin of Asymmetric Solvation Effects for Ions in Water and Organic Solvents Investigated Using Molecular Dynamics Simulations: The Swain Acity–Basity Scale Revisited

(2016) Maria M. Reif et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Computational understanding of Li-ion batteries

(2016) Alexander Urban et al.   npj Computational Materials

Accurate Evaluation of Charge Asymmetry in Aqueous Solvation

(2015) Abhishek Mukhopadhyay et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Charge Asymmetry at Aqueous Hydrophobic Interfaces and Hydration Shells

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

Collins’s rule, Hofmeister effects and ionic dispersion interactions

(2014) Timothy T. Duignan et al.   CHEMICAL PHYSICS LETTERS

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

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

An Overview of Electrostatic Free Energy Computations for Solutions and Proteins

(2014) Yen-Lin Lin et al.   Journal of Chemical Theory and Computation

Ion Interactions with the Air–Water Interface Using a Continuum Solvent Model

(2014) Timothy T. Duignan et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Aqueous Cation-Amide Binding: Free Energies and IR Spectral Signatures by Ab Initio Molecular Dynamics

(2014) Eva Pluhařová et al.   Journal of Physical Chemistry Letters

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

A continuum solvent model of ion–ion interactions in water

(2014) Timothy T. Duignan et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

(2013) Thomas L. Beck   CHEMICAL PHYSICS LETTERS

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

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

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

A Continuum Solvent Model of the Multipolar Dispersion Solvation Energy

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

Affine-response model of molecular solvation of ions: Accurate predictions of asymmetric charging free energies

(2012) Jaydeep P. Bardhan et al.   JOURNAL OF CHEMICAL PHYSICS

Charge Hydration Asymmetry: The Basic Principle and How to Use It to Test and Improve Water Models

(2012) Abhishek Mukhopadhyay et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Computation of methodology-independent single-ion solvation properties from molecular simulations. IV. Optimized Lennard-Jones interaction parameter sets for the alkali and halide ions in water

(2011) Maria M. Reif et al.   JOURNAL OF CHEMICAL PHYSICS

Re-examining the properties of the aqueous vapor–liquid interface using dispersion corrected density functional theory

(2011) Marcel D. Baer et al.   JOURNAL OF CHEMICAL PHYSICS

Generalized Normal Coordinates for the Vibrational Analysis of Molecular Dynamics Simulations

(2011) Gerald Mathias et al.   Journal of Chemical Theory and Computation

Is Iodate a Strongly Hydrated Cation?

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

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

(2009) Dominik Horinek 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

On the origin of the electrostatic potential difference at a liquid-vacuum interface

(2008) Edward Harder et al.   JOURNAL OF CHEMICAL PHYSICS