Grand canonical simulations of electrochemical interfaces in implicit solvation models

The electric double layer at metal-water interfaces revisited based on a charge polarization scheme

(2018) Sung Sakong et al.   JOURNAL OF CHEMICAL PHYSICS

Potential-induced nanoclustering of metallic catalysts during electrochemical CO2 reduction

(2018) Jianfeng Huang et al.   Nature Communications

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

(2018) Francesco Nattino 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

Grand canonical electronic density-functional theory: Algorithms and applications to electrochemistry

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

Energy level alignment at semiconductor–water interfaces from atomistic and continuum solvation models

(2017) Lars Blumenthal et al.   RSC Advances

Hydrogen and halide co-adsorption on Pt(111) in an electrochemical environment: a computational perspective

(2016) Florian Gossenberger et al.   ELECTROCHIMICA ACTA

A generalized Poisson and Poisson-Boltzmann solver for electrostatic environments

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

The structure of water at a Pt(111) electrode and the potential of zero charge studied from first principles

(2016) Sung Sakong et al.   JOURNAL OF CHEMICAL PHYSICS

Finite Bias Calculations to Model Interface Dipoles in Electrochemical Cells at the Atomic Scale

(2016) Martin Hangaard Hansen et al.   Journal of Physical Chemistry C

pH in Grand Canonical Statistics of an Electrochemical Interface

(2016) Martin Hangaard Hansen et al.   Journal of Physical Chemistry C

Computing the Kirkwood g-Factor by Combining Constant Maxwell Electric Field and Electric Displacement Simulations: Application to the Dielectric Constant of Liquid Water

(2016) Chao Zhang et al.   Journal of Physical Chemistry Letters

Identification of Possible Pathways for C–C Bond Formation during Electrochemical Reduction of CO2: New Theoretical Insights from an Improved Electrochemical Model

(2016) Jason D. Goodpaster et al.   Journal of Physical Chemistry Letters

Surface energies of elemental crystals

(2016) Richard Tran et al.   Scientific Data

Towards the understanding of the interfacial pH scale at Pt(1 1 1) electrodes

(2015) Rubén Rizo et al.   ELECTROCHIMICA ACTA

Redox levels in aqueous solution: Effect of van der Waals interactions and hybrid functionals

(2015) Francesco Ambrosio et al.   JOURNAL OF CHEMICAL PHYSICS

Density functional theory study of the electrochemical interface between a Pt electrode and an aqueous electrolyte using an implicit solvent method

(2015) Sung Sakong et al.   JOURNAL OF CHEMICAL PHYSICS

Using Implicit Solvent in Ab Initio Electrochemical Modeling: Investigating Li+/Li Electrochemistry at a Li/Solvent Interface

(2015) Nicolas Lespes et al.   Journal of Chemical Theory and Computation

Some challenges in the first-principles modeling of structures and processes in electrochemical energy storage and transfer

(2015) Nicolas G. Hörmann et al.   JOURNAL OF POWER SOURCES

Recommended values of clean metal surface work functions

(2015) Gregory N. Derry et al.   JOURNAL OF VACUUM SCIENCE & TECHNOLOGY A

Equilibrium coverage of halides on metal electrodes

(2015) Florian Gossenberger et al.   SURFACE SCIENCE

Multi-lattice Kinetic Monte Carlo Simulations from First Principles: Reduction of the Pd(100) Surface Oxide by CO

(2015) Max J. Hoffmann et al.   ACS Catalysis

Implicit solvation model for density-functional study of nanocrystal surfaces and reaction pathways

(2014) Kiran Mathew et al.   JOURNAL OF CHEMICAL PHYSICS

Electrostatics of solvated systems in periodic boundary conditions

(2014) Oliviero Andreussi et al.   PHYSICAL REVIEW B

Static Dielectric Permittivity of Ice from First Principles

(2014) Nicéphore Bonnet et al.   PHYSICAL REVIEW LETTERS

First-principles calculations for point defects in solids

(2014) Christoph Freysoldt et al.   REVIEWS OF MODERN PHYSICS

Change of the work function of platinum electrodes induced by halide adsorption

(2014) Florian Gossenberger et al.   Beilstein Journal of Nanotechnology

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

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

Toward First Principles Prediction of Voltage Dependences of Electrolyte/Electrolyte Interfacial Processes in Lithium Ion Batteries

(2013) Kevin Leung et al.   Journal of Physical Chemistry C

pH in atomic scale simulations of electrochemical interfaces

(2013) Jan Rossmeisl et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

(2013) Nicéphore Bonnet et al.   PHYSICAL REVIEW LETTERS

Periodic Density-Functional Calculations on Work-Function Change Induced by Adsorption of Halogens on Cu(111)

(2013) Tanglaw Roman et al.   PHYSICAL REVIEW LETTERS

Dielectric properties of water under extreme conditions and transport of carbonates in the deep Earth

(2013) D. Pan et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Revised self-consistent continuum solvation in electronic-structure calculations

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

Modelling electrified interfaces in quantum chemistry: constant charge vs. constant potential

(2012) Udo Benedikt et al.   PHYSICAL CHEMISTRY 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

First-Principles Molecular Dynamics at a Constant Electrode Potential

(2012) Nicéphore Bonnet et al.   PHYSICAL REVIEW LETTERS

Standard hydrogen electrode and potential of zero charge in density functional calculations

(2011) Vladimir Tripkovic et al.   PHYSICAL REVIEW B

Large-scale surface reconstruction energetics of Pt(100) and Au(100) by all-electron density functional theory

(2010) Paula Havu et al.   PHYSICAL REVIEW B

Surface Potential at the Air−Water Interface Computed Using Density Functional Theory

(2009) Kevin Leung   Journal of Physical Chemistry Letters

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

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

Properties of metal–water interfaces studied from first principles

(2009) Sebastian Schnur et al.   NEW JOURNAL OF PHYSICS

Electrochemical chlorine evolution at rutile oxide (110) surfaces

(2009) Heine A. Hansen et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Surface energies, work functions, and surface relaxations of low-index metallic surfaces from first principles

(2009) Nicholas E. Singh-Miller et al.   PHYSICAL REVIEW B

First principles studies of the potential-induced lifting of the Au(100) surface reconstruction

(2008) Sudha Venkatachalam et al.   CHEMICAL PHYSICS LETTERS

Li−Fe−P−O2 Phase Diagram from First Principles Calculations

(2008) Shyue Ping Ong et al.   CHEMISTRY OF 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

Effective work functions for ionic and electronic emissions from mono- and polycrystalline surfaces

(2008) Hiroyuki Kawano   PROGRESS IN SURFACE SCIENCE