Langevin-Poisson-EQT: A dipolar solvent based quasi-continuum approach for electric double layers

Charged Nanoparticle Attraction in Multivalent Salt Solution: A Classical-Fluids Density Functional Theory and Molecular Dynamics Study

(2016) K. Michael Salerno et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Asymmetric size of ions and orientational ordering of water dipoles in electric double layer model - an analytical mean-field approach

(2015) Ekaterina Gongadze et al.   ELECTROCHIMICA ACTA

An EQT-cDFT approach to determine thermodynamic properties of confined fluids

(2015) S. Y. Mashayak et al.   JOURNAL OF CHEMICAL PHYSICS

An EQT-based cDFT approach for a confined Lennard-Jones fluid mixture

(2015) M. H. Motevaselian et al.   JOURNAL OF CHEMICAL PHYSICS

Atomistic and Molecular Effects in Electric Double Layers at High Surface Charges

(2015) Jonathan W. Lee et al.   LANGMUIR

Relative Entropy and Optimization-Driven Coarse-Graining Methods in VOTCA

(2015) S. Y. Mashayak et al.   PLoS One

Water desalination with a single-layer MoS2 nanopore

(2015) Mohammad Heiranian et al.   Nature Communications

Electrical double layers and differential capacitance in molten salts from density functional theory

(2014) Amalie L. Frischknecht et al.   JOURNAL OF CHEMICAL PHYSICS

Revisiting density functionals for the primitive model of electric double layers

(2014) Jian Jiang et al.   JOURNAL OF CHEMICAL PHYSICS

GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit

(2013) Sander Pronk et al.   BIOINFORMATICS

Ions and water molecules in an electrolyte solution in contact with charged and dipolar surfaces

(2013) Ekaterina Gongadze et al.   ELECTROCHIMICA ACTA

Perspective: Coarse-grained models for biomolecular systems

(2013) W. G. Noid   JOURNAL OF CHEMICAL PHYSICS

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

Graphitic Carbon–Water Nonbonded Interaction Parameters

(2013) Yanbin Wu et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Thermodynamic state-dependent structure-based coarse-graining of confined water

(2012) S. Y. Mashayak et al.   JOURNAL OF CHEMICAL PHYSICS

Coarse-grained potential models for structural prediction of carbon dioxide (CO2) in confined environments

(2012) T. Sanghi et al.   JOURNAL OF CHEMICAL PHYSICS

Coarse-Grained Potential Model for Structural Prediction of Confined Water

(2012) S. Y. Mashayak et al.   Journal of Chemical Theory and Computation

Comparison of Molecular Dynamics with Classical Density Functional and Poisson–Boltzmann Theories of the Electric Double Layer in Nanochannels

(2012) Jonathan W. Lee et al.   Journal of Chemical Theory and Computation

Application of Density Functional Theory To Study the Double Layer of an Electrolyte with an Explicit Dimer Model for the Solvent

(2012) Douglas Henderson et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Coarse-graining errors and numerical optimization using a relative entropy framework

(2011) Aviel Chaimovich et al.   JOURNAL OF CHEMICAL PHYSICS

Dielectric Profile of Interfacial Water and its Effect on Double-Layer Capacitance

(2011) Douwe Jan Bonthuis et al.   PHYSICAL REVIEW LETTERS

A transferable coarse-grained potential to study the structure of confined, supercritical Lennard-Jones fluids

(2010) T. Sanghi et al.   JOURNAL OF CHEMICAL PHYSICS

An efficient algorithm for classical density functional theory in three dimensions: Ionic solutions

(2010) Matthew G. Knepley et al.   JOURNAL OF CHEMICAL PHYSICS

Fundamental measure theory for hard-sphere mixtures: a review

(2010) Roland Roth   JOURNAL OF PHYSICS-CONDENSED MATTER

Versatile Object-Oriented Toolkit for Coarse-Graining Applications

(2009) Victor Rühle et al.   Journal of Chemical Theory and Computation

Microscopic density functional theory of wetting and drying of a solid substrate by an explicit solvent model of ionic solutions

(2009) Anna Oleksy et al.   MOLECULAR PHYSICS

Anomalous waterlike behavior in spherically-symmetric water models optimized with the relative entropy

(2009) Aviel Chaimovich et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Insights from theory and simulation on the electrical double layer

(2009) Douglas Henderson et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Multiscale simulation of soft matter systems – from the atomistic to the coarse-grained level and back

(2009) Christine Peter et al.   Soft Matter

Structure of cylindrical electric double layers: A systematic study by Monte Carlo simulations and density functional theory

(2008) Teena Goel et al.   JOURNAL OF CHEMICAL PHYSICS

The relative entropy is fundamental to multiscale and inverse thermodynamic problems

(2008) M. Scott Shell   JOURNAL OF CHEMICAL PHYSICS

Determination of Alkali and Halide Monovalent Ion Parameters for Use in Explicitly Solvated Biomolecular Simulations

(2008) In Suk Joung et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Science and technology for water purification in the coming decades

(2008) Mark A. Shannon et al.   NATURE

Materials for electrochemical capacitors

(2008) Patrice Simon et al.   NATURE MATERIALS