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

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

Single-ion hydration thermodynamics from clusters to bulk solutions: Recent insights from molecular modeling

(2016) Lukas Vlcek et al.   FLUID PHASE EQUILIBRIA

A polarizable, charge transfer model of water using the drude oscillator

(2016) Steven W. Rick   JOURNAL OF COMPUTATIONAL CHEMISTRY

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

Role of Local Response in Ion Solvation: Born Theory and Beyond

(2016) Richard C. Remsing et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Dissecting the Molecular Structure of the Air/Water Interface from Quantum Simulations of the Sum-Frequency Generation Spectrum

(2016) Gregory R. Medders et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Concepts and protocols for electrostatic free energies

(2016) Thomas Simonson et al.   MOLECULAR SIMULATION

Nuclear quantum effects in water exchange around lithium and fluoride ions

(2015) David M. Wilkins et al.   JOURNAL OF CHEMICAL PHYSICS

Probing the structural and dynamical properties of liquid water with models including non-local electron correlation

(2015) Mauro Del Ben et al.   JOURNAL OF CHEMICAL PHYSICS

Octa-Coordination and the Aqueous Ba2+ Ion

(2015) Mangesh I. Chaudhari et al.   JOURNAL OF PHYSICAL CHEMISTRY B

The Surface Potential of the Water–Vapor Interface from Classical Simulations

(2015) Joseph R. Cendagorta 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

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

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

Development of a “First-Principles” Water Potential with Flexible Monomers. III. Liquid Phase Properties

(2014) Gregory R. Medders et al.   Journal of Chemical Theory and Computation

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

Solvation thermodynamics and heat capacity of polar and charged solutes in water

(2013) Felix Sedlmeier 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

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

(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

Vibrational Sum Frequency Generation Spectroscopy of the Water Liquid–Vapor Interface from Density Functional Theory-Based Molecular Dynamics Simulations

(2012) Marialore Sulpizi et al.   Journal of Physical Chemistry Letters

Necessary conditions of the equivalence of canonical and grand canonical ensembles in Coulomb system thermodynamics

(2012) V. B. Bobrov et al.   PHYSICS OF PLASMAS

Computation of methodology-independent single-ion solvation properties from molecular simulations. III. Correction terms for the solvation free energies, enthalpies, entropies, heat capacities, volumes, compressibilities, and expansivities of solvated ions

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

Ion-water clusters, bulk medium effects, and ion hydration

(2011) Safir Merchant et al.   JOURNAL OF CHEMICAL PHYSICS

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

A Local Entropic Signature of Specific Ion Hydration

(2011) Thomas L. Beck   JOURNAL OF PHYSICAL CHEMISTRY B

Probing the Thermodynamics of Competitive Ion Binding Using Minimum Energy Structures

(2011) David M. Rogers et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Understanding the Surface Potential of Water

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

Deconstructing Classical Water Models at Interfaces and in Bulk

(2011) Richard C. Remsing et al.   JOURNAL OF STATISTICAL PHYSICS

Hydration Free Energies by Energetic Partitioning of the Potential Distribution Theorem

(2011) Thomas L. Beck   JOURNAL OF STATISTICAL 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

Ab initio molecular dynamics calculations of ion hydration free energies

(2009) Kevin Leung et al.   JOURNAL OF CHEMICAL PHYSICS

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

“Phantom ion effect” and the contact potential of the water-vapor interface

(2008) Yan Levin   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

Modeling molecular and ionic absolute solvation free energies with quasichemical theory bounds

(2008) David M. Rogers 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

Studies of the Thermodynamic Properties of Hydrogen Gas in Bulk Water

(2007) Dubravko Sabo et al.   JOURNAL OF PHYSICAL CHEMISTRY B