Electrode potential from density functional theory calculations combined with implicit solvation theory

Analysis of Lithium Insertion/Desorption Reaction at Interfaces between Graphite Electrodes and Electrolyte Solution Using Density Functional + Implicit Solvation Theory

(2018) Jun Haruyama et al.   Journal of Physical Chemistry C

Atomic-Scale Simulation of Electrochemical Processes at Electrode/Water Interfaces under Referenced Bias Potential

(2018) Assil Bouzid et al.   Journal of Physical Chemistry Letters

First-principles molecular dynamics simulation for electrochemical hydrogen production by 4,4 ′ -bipyridine molecular catalyst on silver electrode

(2017) Tamio Ikeshoji et al.   JOURNAL OF ELECTROANALYTICAL CHEMISTRY

Advanced capabilities for materials modelling with Quantum ESPRESSO

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

Toward full simulation of the electrochemical oxygen reduction reaction on Pt using first-principles and kinetic calculations

(2017) Tamio Ikeshoji et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Determining Potentials of Zero Charge of Metal Electrodes versus the Standard Hydrogen Electrode from Density-Functional-Theory-Based Molecular Dynamics

(2017) Jiabo Le et al.   PHYSICAL REVIEW LETTERS

Cation Mixing Properties toward Co Diffusion at the LiCoO2 Cathode/Sulfide Electrolyte Interface in a Solid-State Battery

(2016) Jun Haruyama et al.   ACS Applied Materials & Interfaces

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

Kinetically induced irreversibility in electro-oxidation and reduction of Pt surface

(2015) Ryosuke Jinnouchi 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

Electrochemical Barriers Made Simple

(2015) Karen Chan et al.   Journal of Physical Chemistry Letters

Redox Potentials and Acidity Constants from Density Functional Theory Based Molecular Dynamics

(2014) Jun Cheng et al.   ACCOUNTS OF CHEMICAL RESEARCH

Space–Charge Layer Effect at Interface between Oxide Cathode and Sulfide Electrolyte in All-Solid-State Lithium-Ion Battery

(2014) Jun Haruyama et al.   CHEMISTRY OF MATERIALS

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

Revised self-consistent continuum solvation in electronic-structure calculations

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

Alignment of electronic energy levels at electrochemical interfaces

(2012) Jun Cheng 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

The charged interface between Pt and water: First principles molecular dynamics simulations

(2012) Tamio Ikeshoji et al.   AIP Advances

A model for the electrical double layer combining integral equation techniques with quantum density functional theory

(2011) N.B. Luque et al.   ELECTROCHIMICA ACTA

VESTA 3for three-dimensional visualization of crystal, volumetric and morphology data

(2011) Koichi Momma et al.   JOURNAL OF APPLIED CRYSTALLOGRAPHY

The oxidation of tyrosine and tryptophan studied by a molecular dynamics normal hydrogen electrode

(2011) Francesca Costanzo et al.   JOURNAL OF CHEMICAL PHYSICS

Reversible redox reaction and water configuration on a positively charged platinum surface: first principles molecular dynamics simulation

(2011) Tamio Ikeshoji et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

(2011) Vladimir Tripkovic et al.   PHYSICAL REVIEW B

Challenges in the first-principles description of reactions in electrocatalysis

(2010) Sebastian Schnur et al.   CATALYSIS TODAY

Absolute Potential of the Standard Hydrogen Electrode and the Problem of Interconversion of Potentials in Different Solvents

(2010) Abdirisak A. Isse et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Lithium−Air Battery: Promise and Challenges

(2010) G. Girishkumar et al.   Journal of Physical Chemistry Letters

Aligning electronic energy levels at theTiO2/H2Ointerface

(2010) Jun Cheng et al.   PHYSICAL REVIEW B

Metal-Air Batteries with High Energy Density: Li-Air versus Zn-Air

(2010) Jang-Soo Lee et al.   Advanced Energy Materials

Ab initio molecular dynamics calculations of ion hydration free energies

(2009) Kevin Leung et al.   JOURNAL OF CHEMICAL PHYSICS

Redox potentials and pKa for benzoquinone from density functional theory based molecular dynamics

(2009) Jun Cheng et al.   JOURNAL OF CHEMICAL PHYSICS

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

Towards the computational design of solid catalysts

(2009) J. K. Nørskov et al.   Nature Chemistry

A Singlet Reference Interation Site Model Theory for Solid/Liquid Interfaces Part II:  Electrical Double Layers

(2008) Stefan Woelki et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Aqueous and Surface Redox Potentials from Self-Consistently Determined Gibbs Energies

(2008) Ryosuke Jinnouchi et al.   Journal of Physical Chemistry C

Electrode Dynamics from First Principles

(2008) Minoru Otani et al.   JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN

The Ionic Work Function and its Role in Estimating Absolute Electrode Potentials

(2008) W. Ronald Fawcett   LANGMUIR

Structure of the water/platinum interface––a first principles simulation under bias potential

(2008) Minoru Otani et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Surface Pourbaix diagrams and oxygen reduction activity of Pt, Ag and Ni(111) surfaces studied by DFT

(2008) Heine A. Hansen et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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