Grand-Canonical Model of Electrochemical Double Layers from a Hybrid Density–Potential Functional

Solvation at metal/water interfaces: An ab initio molecular dynamics benchmark of common computational approaches

(2020) Hendrik H. Heenen et al.   JOURNAL OF CHEMICAL PHYSICS

Reconciling Work Functions and Adsorption Enthalpies for Implicit Solvent Models: A Pt (111)/Water Interface Case Study

(2020) Gabriel Bramley et al.   Journal of Chemical Theory and Computation

Mixed quantum-classical treatment of electron transfer at electrocatalytic interfaces: Theoretical framework and conceptual analysis

(2020) Jun Huang   JOURNAL OF CHEMICAL PHYSICS

Toward an Atomic-Scale Understanding of Electrochemical Interface Structure and Dynamics

(2019) Olaf M. Magnussen et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

A mean-field model for the double layer of stepped platinum single-crystal electrodes

(2019) Jinwen Liu et al.   JOURNAL OF ELECTROANALYTICAL CHEMISTRY

Quantitative Understanding of the Sluggish Kinetics of Hydrogen Reactions in Alkaline Media Based on a Microscopic Hamiltonian Model for the Volmer Step

(2019) Jun Huang et al.   Journal of Physical Chemistry C

Interface Properties of the Partially Oxidized Pt(111) Surface Using Hybrid DFT–Solvation Models

(2019) Victor M. Fernandez-Alvarez et al.   ACS Applied Materials & Interfaces

Double layer of platinum electrodes: Non-monotonic surface charging phenomena and negative double layer capacitance

(2018) Jun Huang et al.   JOURNAL OF CHEMICAL PHYSICS

Nonlocal statistical field theory of dipolar particles in electrolyte solutions

(2018) Yury A. Budkov   JOURNAL OF PHYSICS-CONDENSED MATTER

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

(2018) Sung Sakong 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

Treatment of Ion-Size Asymmetry in Lattice-Gas Models for Electrical Double Layer

(2018) Yufan Zhang et al.   Journal of Physical Chemistry C

The Role of Ion–Ion Correlations for the Differential Capacitance of Ionic Liquids

(2018) Rachel Downing et al.   Journal of Physical Chemistry C

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

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

Non-monotonic Surface Charging Behavior of Platinum: A Paradigm Change

(2016) Jun Huang et al.   Journal of Physical Chemistry C

The partial charge transfer

(2014) Wolfgang Schmickler et al.   ELECTROCHIMICA ACTA

Free-Energy and Structural Analysis of Ion Solvation and Contact Ion-Pair Formation of Li+ with BF4– and PF6– in Water and Carbonate Solvents

(2012) Munetaka Takeuchi et al.   JOURNAL OF PHYSICAL CHEMISTRY B

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

Decrease of permittivity of an electrolyte solution near a charged surface due to saturation and excluded volume effects

(2011) Ekaterina Gongadze et al.   BIOELECTROCHEMISTRY

A Study of the Hydration of the Alkali Metal Ions in Aqueous Solution

(2011) Johan Mähler et al.   INORGANIC CHEMISTRY

Historical development of theories of the electrochemical double layer

(2011) Boris B. Damaskin et al.   JOURNAL OF SOLID STATE ELECTROCHEMISTRY

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

(2011) Vladimir Tripkovic et al.   PHYSICAL REVIEW B

Double Layer in Ionic Liquids: Overscreening versus Crowding

(2011) Martin Z. Bazant et al.   PHYSICAL REVIEW LETTERS

Model for the electrocatalysis of hydrogen evolution

(2009) E. Santos et al.   PHYSICAL REVIEW B

Computational Investigation of the First Solvation Shell Structure of Interfacial and Bulk Aqueous Chloride and Iodide Ions†

(2008) Collin D. Wick et al.   JOURNAL OF PHYSICAL CHEMISTRY B

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