296 citations · 1.4k across the 65 of their papers we have counts for
4 papers · 1 filter
Predicting Solvation Free Energies and Thermodynamics in Polar Solvents and Mixtures Using a Solvation-Layer Interface Condition
Amirhossein Molavi Tabrizi, Spencer Goossens, Ali Mehdizadeh Rahimi +2
We demonstrate that with two small modifications, the popular dielectric continuum model is capable of predicting, with high accuracy, ion solvation thermodynamics in numerous pola…
Modeling Charge-Sign Asymmetric Solvation Free Energies With Nonlinear Boundary Conditions
Jaydeep P. Bardhan, Matthew G. Knepley
We show that charge-sign-dependent asymmetric hydration can be modeled accurately using linear Poisson theory but replacing the standard electric-displacement boundary condition wi…
Analytical Nonlocal Electrostatics Using Eigenfunction Expansions of Boundary-Integral Operators
Jaydeep P. Bardhan, Matthew G. Knepley, Peter R. Brune
In this paper, we present an analytical solution to nonlocal continuum electrostatics for an arbitrary charge distribution in a spherical solute. Our approach relies on two key ste…
An Efficient Algorithm for Classical Density Functional Theory in Three Dimensions: Ionic Solutions
Matthew G. Knepley, Dmitry A. Karpeev, Seth Davidovits +2
Classical density functional theory (DFT) of fluids is a valuable tool to analyze inhomogeneous fluids. However, few numerical solution algorithms for three-dimensional systems exi…