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Interfacial Electrochemistry
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Properties of Organic Liquids when Simulated with Long-Range Lennard-Jones Interactions
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Direct-Space Corrections Enable Fast and Accurate Lorentz–Berthelot Combination Rule Lennard-Jones Lattice Summation
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Dispersion Corrections to the Surface Tension at Planar Surfaces
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Origin of Asymmetric Solvation Effects for Ions in Water and Organic Solvents Investigated Using Molecular Dynamics Simulations: The Swain Acity–Basity Scale Revisited
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Computing the Kirkwood g -Factor by Combining Constant Maxwell Electric Field and Electric Displacement Simulations: Application to the Dielectric Constant of Liquid Water
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Redox Potentials and Acidity Constants from Density Functional Theory Based Molecular Dynamics
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Lennard-Jones Lattice Summation in Bilayer Simulations Has Critical Effects on Surface Tension and Lipid Properties
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Surface Adsorption in Nonpolarizable Atomic Models
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The Effect of Polarizability for Understanding the Molecular Structure of Aqueous Interfaces
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The missing term in effective pair potentials
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Ions at the Air/Water Interface
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Pressure-Based Long-Range Correction for Lennard-Jones Interactions in Molecular Dynamics Simulations: Application to Alkanes and Interfaces
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Probing the Molecular Structure and Bonding of the Surface of Aqueous Salt Solutions
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April 2004 |
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Unified Molecular Picture of the Surfaces of Aqueous Acid, Base, and Salt Solutions
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Enhanced Concentration of Polarizable Anions at the Liquid Water Surface: SHG Spectroscopy and MD Simulations of Sodium Thiocyanide
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June 2005 |
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Attraction of Iodide Ions by the Free Water Surface, Revealed by Simulations with a Polarizable Force Field Based on Drude Oscillators
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September 2005 |
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Probing the Interfacial Structure of Aqueous Electrolytes with Femtosecond Second Harmonic Generation Spectroscopy
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Oriented Thiocyanate Anions at the Air−Electrolyte Interface and Its Implications on Interfacial Water - A Vibrational Sum Frequency Spectroscopy Study
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Comparative Study of the Effect of Tail Corrections on Surface Tension Determined by Molecular Simulation
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Accurate and Efficient Corrections for Missing Dispersion Interactions in Molecular Simulations
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Effects of Nonadditive Interactions on Ion Solvation at the Water/Vapor Interface: A Molecular Dynamics Study
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A Local Entropic Signature of Specific Ion Hydration
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Temperature Dependence and Energetics of Single Ions at the Aqueous Liquid–Vapor Interface
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Spherical Monovalent Ions at Aqueous Liquid–Vapor Interfaces: Interfacial Stability and Induced Interface Fluctuations
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Toward a Unified Picture of the Water Self-Ions at the Air–Water Interface: A Density Functional Theory Perspective
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Free Energy of Ionic Hydration
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On Finite-Size Corrections to the Free Energy of Ionic Hydration
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Molecular Theories and Simulation of Ions and Polar Molecules in Water
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Toward an Understanding of the Specific Ion Effect Using Density Functional Theory
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Electrochemical Surface Potential Due to Classical Point Charge Models Drives Anion Adsorption to the Air–Water Interface
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From Conventional to Phase-Sensitive Vibrational Sum Frequency Generation Spectroscopy: Probing Water Organization at Aqueous Interfaces
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Extreme surface propensity of halide ions in water
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Surface and interfacial tensions of Hofmeister electrolytes
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Adsorption of solutes at liquid–vapor interfaces: insights from lattice gas models
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January 2013 |
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Exploring the behaviour of the hydrated excess proton at hydrophobic interfaces
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Role of Repulsive Forces in Determining the Equilibrium Structure of Simple Liquids
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The Surface Tension of Debye‐Hückel Electrolytes
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Dependence of ion hydration on the sign of the ion’s charge
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Surface solvation for an ion in a water cluster
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A molecular-dynamics simulation study on the dependence of Lennard-Jones gas-liquid phase diagram on the long-range part of the interactions
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Computation of methodology-independent ionic solvation free energies from molecular simulations. I. The electrostatic potential in molecular liquids
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Molecular dynamics simulation of the density and surface tension of water by particle-particle particle-mesh method
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May 2006 |
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Application of Ewald summations to long-range dispersion forces
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Hydration free energies of monovalent ions in transferable intermolecular potential four point fluctuating charge water: An assessment of simulation methodology and force field performance and transferability
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Statistically optimal analysis of samples from multiple equilibrium states
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On the origin of the electrostatic potential difference at a liquid-vacuum interface
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Simulations of non-neutral slab systems with long-range electrostatic interactions in two-dimensional periodic boundary conditions
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Free energy partitioning analysis of the driving forces that determine ion density profiles near the water liquid-vapor interface
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Theoretical study of ion solvation at the water liquid–vapor interface
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From hydrophobic to hydrophilic behaviour: A simulation study of solvation entropy and free energy of simple solutes
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Ion sizes and finite-size corrections for ionic-solvation free energies
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Affine-response model of molecular solvation of ions: Accurate predictions of asymmetric charging free energies
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Ionic charging free energies: Spherical versus periodic boundary conditions
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Ewald artifacts in computer simulations of ionic solvation and ion–ion interaction: A continuum electrostatics study
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Ewald summation for systems with slab geometry
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Communication: On the origin of the surface term in the Ewald formula
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Effect of dispersive long-range corrections to the pressure tensor: The vapour-liquid interfacial properties of the Lennard-Jones system revisited
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Importance of the tail corrections on surface tension of curved liquid-vapor interfaces
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Electrostatic solvation free energies of charged hard spheres using molecular dynamics with density functional theory interactions
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On the fluctuations that drive small ions toward, and away from, interfaces between polar liquids and their vapors
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Atomistic simulation of ion solvation in water explains surface preference of halides
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Elucidating the mechanism of selective ion adsorption to the liquid water surface
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Anions dramatically enhance proton transfer through aqueous interfaces
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Water-mediated ion-ion interactions are enhanced at the water vapor-liquid interface
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Dipole moment fluctuation formulas in computer simulations of polar systems
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The free surface of water: molecular orientation, surface potential and nonlinear susceptibility
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Sum frequency generation spectroscopy of the aqueous interface: Ionic and soluble molecular solutions
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Cutoff Errors in the Ewald Summation Formulae for Point Charge Systems
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Coulomb potential inside a large finite crystal
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Ions at hydrophobic interfaces
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Interfacial solvation thermodynamics
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Simulation of Electrostatic Systems in Periodic Boundary Conditions. II. Equivalence of Boundary Conditions
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Electrostatic Energy in Ionic Crystals
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Molecular-dynamics study of a three-dimensional one-component model for distortive phase transitions
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Periodic boundary conditions in ab initio calculations
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Finite-size supercell correction schemes for charged defect calculations
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Electrostatics of solvated systems in periodic boundary conditions
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Fully Ab Initio Finite-Size Corrections for Charged-Defect Supercell Calculations
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Polarizable Ions at Interfaces
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Ions at the Air-Water Interface: An End to a Hundred-Year-Old Mystery?
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Finite-Size Supercell Correction for Charged Defects at Surfaces and Interfaces
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Determining Potentials of Zero Charge of Metal Electrodes versus the Standard Hydrogen Electrode from Density-Functional-Theory-Based Molecular Dynamics
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Nonequilibrium Equality for Free Energy Differences
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Mechanism and Dynamics of Ion Transfer Across a Liquid-Liquid Interface
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Experiments and Simulations of Ion-Enhanced Interfacial Chemistry on Aqueous NaCl Aerosols
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Simulation and Theory of Ions at Atmospherically Relevant Aqueous Liquid-Air Interfaces
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Computer Simulation of the Static Dielectric Constant of Systems with Permanent Electric Dipoles
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