Transferable ionic parameters for first-principles Poisson-Boltzmann solvation calculations: Neutral solutes in aqueous monovalent salt solutions

Effect of Electrolyte Concentration on the Stern Layer Thickness at a Charged Interface

(2016) Matthew A. Brown et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Measurement of Setschenow constants for six hydrophobic compounds in simulated brines and use in predictive modeling for oil and gas systems

(2016) Aniela Burant et al.   CHEMOSPHERE

A generalized Poisson and Poisson-Boltzmann solver for electrostatic environments

(2016) G. Fisicaro et al.   JOURNAL OF CHEMICAL PHYSICS

Function-Space-Based Solution Scheme for the Size-Modified Poisson–Boltzmann Equation in Full-Potential DFT

(2016) Stefan Ringe et al.   Journal of Chemical Theory and Computation

A simple 2D-QSPR model for the prediction of Setschenow constants of organic compounds

(2016) Qi Xu et al.   Macedonian Journal of Chemistry and Chemical Engineering

Protonation and Solvation Thermodynamics of Some Naphthol Derivatives in KCl Aqueous Solution of Different Ionic Strengths

(2016) Farid I. El-Dossoki   Journal of Chemistry

Poisson-Boltzmann Calculations: van der Waals or Molecular Surface?

(2016) Xiaodong Pang et al.   Communications in Computational Physics

Glyoxal and Methylglyoxal Setschenow Salting Constants in Sulfate, Nitrate, and Chloride Solutions: Measurements and Gibbs Energies

(2015) Eleanor M. Waxman et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Differential capacitance of the electric double layer: The interplay between ion finite size and dielectric decrement

(2015) Yasuya Nakayama et al.   JOURNAL OF CHEMICAL PHYSICS

Sensitivities to parameterization in the size-modified Poisson-Boltzmann equation

(2014) Robert C. Harris et al.   JOURNAL OF CHEMICAL PHYSICS

Small molecule solvation changes due to the presence of salt are governed by the cost of solvent cavity formation and dispersion

(2014) Libo Li et al.   JOURNAL OF CHEMICAL PHYSICS

An ionic concentration and size dependent dielectric permittivity Poisson-Boltzmann model for biomolecular solvation studies

(2014) Hanlin Li et al.   JOURNAL OF CHEMICAL PHYSICS

Poisson–Boltzmann versus Size-Modified Poisson–Boltzmann Electrostatics Applied to Lipid Bilayers

(2014) Nuo Wang et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Setschenow Constant Prediction Based on the IEF-PCM Calculations

(2013) Xinliang Yu et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Beyond the Continuum: How Molecular Solvent Structure Affects Electrostatics and Hydrodynamics at Solid–Electrolyte Interfaces

(2013) Douwe Jan Bonthuis et al.   JOURNAL OF PHYSICAL CHEMISTRY B

The Ionic Atmosphere around A-RNA: Poisson-Boltzmann and Molecular Dynamics Simulations

(2012) Serdal Kirmizialtin et al.   BIOPHYSICAL JOURNAL

Theoretical modeling of electrode/electrolyte interface from first-principles periodic continuum solvation method

(2012) Ya-Hui Fang et al.   CATALYSIS TODAY

Revised self-consistent continuum solvation in electronic-structure calculations

(2012) Oliviero Andreussi et al.   JOURNAL OF CHEMICAL PHYSICS

Formulation of a new and simple nonuniform size-modified poisson-boltzmann description

(2012) Alexander H. Boschitsch et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Resolution-of-identity approach to Hartree–Fock, hybrid density functionals, RPA, MP2 andGWwith numeric atom-centered orbital basis functions

(2012) Xinguo Ren et al.   NEW JOURNAL OF PHYSICS

Joint density functional theory of the electrode-electrolyte interface: Application to fixed electrode potentials, interfacial capacitances, and potentials of zero charge

(2012) Kendra Letchworth-Weaver et al.   PHYSICAL REVIEW B

Poisson-Helmholtz-Boltzmann model of the electric double layer: Analysis of monovalent ionic mixtures

(2012) Klemen Bohinc et al.   PHYSICAL REVIEW E

Dielectric Constant of Ionic Solutions: A Field-Theory Approach

(2012) Amir Levy et al.   PHYSICAL REVIEW LETTERS

Approaches to hydration, old and new: Insights through Hofmeister effects

(2011) Barry W. Ninham et al.   CURRENT OPINION IN COLLOID & INTERFACE SCIENCE

Salting-Out Effect in Aqueous NaCl Solutions: Trends with Size and Polarity of Solute Molecules

(2011) Satoshi Endo et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

First principles based mean field model for oxygen reduction reaction

(2011) Ryosuke Jinnouchi et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Hofmeister effects: interplay of hydration, nonelectrostatic potentials, and ion size

(2011) Drew F. Parsons et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Mean-field description of ionic size effects with nonuniform ionic sizes: A numerical approach

(2011) Shenggao Zhou et al.   PHYSICAL REVIEW E

Revisiting the Association of Cationic Groove-Binding Drugs to DNA Using a Poisson-Boltzmann Approach

(2010) Marcia O. Fenley et al.   BIOPHYSICAL JOURNAL

Surface charge reversal and hydration forces explained by ionic dispersion forces and surface hydration

(2010) Drew F. Parsons et al.   COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS

Comparing the Predictions of the Nonlinear Poisson−Boltzmann Equation and the Ion Size-Modified Poisson−Boltzmann Equation for a Low-Dielectric Charged Spherical Cavity in an Aqueous Salt Solution

(2010) Alexander R. J. Silalahi et al.   Journal of Chemical Theory and Computation

Finite Element Approximation to a Finite-Size Modified Poisson-Boltzmann Equation

(2010) Jehanzeb Hameed Chaudhry et al.   JOURNAL OF SCIENTIFIC COMPUTING

Mechanism and Tafel Lines of Electro-Oxidation of Water to Oxygen on RuO2(110)

(2010) Ya-Hui Fang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Ab initio molecular simulations with numeric atom-centered orbitals

(2009) Volker Blum et al.   COMPUTER PHYSICS COMMUNICATIONS

Formic Acid Oxidation at Pt/H2O Interface from Periodic DFT Calculations Integrated with a Continuum Solvation Model

(2009) Hui-Fang Wang et al.   Journal of Physical Chemistry C

Incorporating ionic size in the transport equations for charged nanopores

(2009) Javier Cervera et al.   Microfluidics and Nanofluidics

Electronic structure calculations of liquid-solid interfaces: Combination of density functional theory and modified Poisson-Boltzmann theory

(2008) Ryosuke Jinnouchi et al.   PHYSICAL REVIEW B

Generalized Poisson-Fermi formalism for investigating size correlation effects with multiple ions

(2008) Guillaume Tresset   PHYSICAL REVIEW E