4.7 Article

Electronic structure calculations in electrolyte solutions: Methods for neutralization of extended charged interfaces

Related references

Note: Only part of the references are listed.
Article Chemistry, Physical

The ONETEP linear-scaling density functional theory program

Joseph C. A. Prentice et al.

JOURNAL OF CHEMICAL PHYSICS (2020)

Review Energy & Fuels

Modelling electrochemical systems with finite field molecular dynamics

Chao Zhang et al.

JOURNAL OF PHYSICS-ENERGY (2020)

Article Physics, Multidisciplinary

Simulating Electrochemical Systems by Combining the Finite Field Method with a Constant Potential Electrode

Thomas Dufils et al.

PHYSICAL REVIEW LETTERS (2019)

Article Chemistry, Physical

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

Francesco Nattino et al.

JOURNAL OF CHEMICAL PHYSICS (2019)

Article Chemistry, Physical

DL_MG: A Parallel Multigrid Poisson and Poisson-Boltzmann Solver for Electronic Structure Calculations in Vacuum and Solution

James C. Womack et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2018)

Article Chemistry, Physical

Controlled-Potential Simulation of Elementary Electrochemical Reactions: Proton Discharge on Metal Surfaces

Georg Kastlunger et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2018)

Article Chemistry, Physical

Electronically Excited States in Solution via a Smooth Dielectric Model Combined with Equation-of-Motion Coupled Cluster Theory

J. Coleman Howard et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)

Article Chemistry, Physical

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

Stefan Ringe et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)

Article Chemistry, Physical

pH in Grand Canonical Statistics of an Electrochemical Interface

Martin Hangaard Hansen et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2016)

Review Chemistry, Physical

A review of methods for the calculation of solution free energies and the modelling of systems in solution

R. E. Skyner et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2015)

Article Physics, Mathematical

The charge conserving Poisson-Boltzmann equations: Existence, uniqueness, and maximum principle

Chiun-Chang Lee

JOURNAL OF MATHEMATICAL PHYSICS (2014)

Article Chemistry, Physical

Large-scale DFT calculations in implicit solventA case study on the T4 lysozyme L99A/M102Q protein

Jacek Dziedzic et al.

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2013)

Article Materials Science, Multidisciplinary

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

Deniz Gunceler et al.

MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING (2013)

Article Materials Science, Multidisciplinary

First-principles calculations of charged surfaces and interfaces: A plane-wave nonrepeated slab approach

M Otani et al.

PHYSICAL REVIEW B (2006)

Review Chemistry, Multidisciplinary

Quantum mechanical continuum solvation models

J Tomasi et al.

CHEMICAL REVIEWS (2005)

Article Chemistry, Physical

Introducing ONETEP: Linear-scaling density functional simulations on parallel computers

CK Skylaris et al.

JOURNAL OF CHEMICAL PHYSICS (2005)

Article Chemistry, Physical

Preconditioned iterative minimization for linear-scaling electronic structure calculations

AA Mostofi et al.

JOURNAL OF CHEMICAL PHYSICS (2003)

Article Materials Science, Multidisciplinary

Nonorthogonal generalized Wannier function pseudopotential plane-wave method -: art. no. 035119

CK Skylaris et al.

PHYSICAL REVIEW B (2002)