Continuum models of the electrochemical diffuse layer in electronic-structure calculations

Improving accuracy of electrochemical capacitance and solvation energetics in first-principles calculations

(2018) Ravishankar Sundararaman et al.   JOURNAL OF CHEMICAL PHYSICS

Grand-canonical approach to density functional theory of electrocatalytic systems: Thermodynamics of solid-liquid interfaces at constant ion and electrode potentials

(2018) Marko M. Melander et al.   JOURNAL OF CHEMICAL PHYSICS

Evaluating continuum solvation models for the electrode-electrolyte interface: Challenges and strategies for improvement

(2017) Ravishankar Sundararaman et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2017) Stefan Ringe et al.   JOURNAL OF CHEMICAL PHYSICS

Soft-Sphere Continuum Solvation in Electronic-Structure Calculations

(2017) Giuseppe Fisicaro et al.   Journal of Chemical Theory and Computation

Advanced capabilities for materials modelling with Quantum ESPRESSO

(2017) P Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Improving Continuum Models to Define Practical Limits for Molecular Models of Electrified Interfaces

(2017) Artem Baskin et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

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

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

Electrostatics of solvated systems in periodic boundary conditions

(2014) Oliviero Andreussi et al.   PHYSICAL REVIEW B

Pseudopotentials for high-throughput DFT calculations

(2013) Kevin F. Garrity et al.   COMPUTATIONAL MATERIALS SCIENCE

Self-consistent continuum solvation (SCCS): The case of charged systems

(2013) C. Dupont et al.   JOURNAL OF CHEMICAL PHYSICS

The importance of nonlinear fluid response in joint density-functional theory studies of battery systems

(2013) Deniz Gunceler et al.   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

First-Principles Prediction of the Equilibrium Shape of Nanoparticles Under Realistic Electrochemical Conditions

(2013) Nicéphore Bonnet et al.   PHYSICAL REVIEW LETTERS

Revised self-consistent continuum solvation in electronic-structure calculations

(2012) Oliviero Andreussi et al.   JOURNAL OF CHEMICAL 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

Towards an understanding of induced-charge electrokinetics at large applied voltages in concentrated solutions

(2009) Martin Z. Bazant et al.   ADVANCES IN COLLOID AND INTERFACE SCIENCE

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

(2009) Paolo Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Diffuse Charge Effects in Fuel Cell Membranes

(2008) P. Maarten Biesheuvel et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

Materials for electrochemical capacitors

(2008) Patrice Simon et al.   NATURE MATERIALS

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