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

Recent Advances and Perspectives on Nonadiabatic Mixed Quantum–Classical Dynamics

(2018) Rachel Crespo-Otero et al.   CHEMICAL REVIEWS

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

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

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

(2018) Georg Kastlunger et al.   Journal of Physical Chemistry C

Multiscale methods framework: self-consistent coupling of molecular theory of solvation with quantum chemistry, molecular simulations, and dissipative particle dynamics

(2018) Andriy Kovalenko et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Understanding the apparent fractional charge of protons in the aqueous electrochemical double layer

(2018) Leanne D. Chen et al.   Nature Communications

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

Soft-Sphere Continuum Solvation in Electronic-Structure Calculations

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

The atomic simulation environment—a Python library for working with atoms

(2017) Ask Hjorth Larsen 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

Local chemical potential, local hardness, and dual descriptors in temperature dependent chemical reactivity theory

(2017) Marco Franco-Pérez et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

A generalized Poisson and Poisson-Boltzmann solver for electrostatic environments

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

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

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

Ab Initio Electrochemistry: Exploring the Hydrogen Evolution Reaction on Carbon Nanotubes

(2015) Nico Holmberg et al.   Journal of Physical Chemistry C

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

Biochemistry and Theory of Proton-Coupled Electron Transfer

(2014) Agostino Migliore et al.   CHEMICAL REVIEWS

The partial charge transfer

(2014) Wolfgang Schmickler et al.   ELECTROCHIMICA ACTA

Simplified continuum solvent model with a smooth cavity based on volumetric data

(2014) Alexander Held et al.   JOURNAL OF CHEMICAL PHYSICS

Electrostatics of solvated systems in periodic boundary conditions

(2014) Oliviero Andreussi et al.   PHYSICAL REVIEW B

Self-Consistent Approach to Global Charge Neutrality in Electrokinetics: A Surface Potential Trap Model

(2014) Li Wan et al.   Physical Review X

Ions and water molecules in an electrolyte solution in contact with charged and dipolar surfaces

(2013) Ekaterina Gongadze et al.   ELECTROCHIMICA ACTA

Quantifying Artifacts in Ewald Simulations of Inhomogeneous Systems with a Net Charge

(2013) Jochen S. Hub et al.   Journal of Chemical Theory and Computation

Surface tension and surface Δχ-potential of concentrated Z+:Z− electrolyte solutions

(2013) Radomir I. Slavchov et al.   JOURNAL OF COLLOID AND INTERFACE SCIENCE

Beyond the Continuum: How Molecular Solvent Structure Affects Electrostatics and Hydrodynamics at Solid–Electrolyte Interfaces

(2013) Douwe Jan Bonthuis et al.   JOURNAL OF PHYSICAL CHEMISTRY B

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

Subsystem density-functional theory

(2013) Christoph R. Jacob et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

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

First-Principles Molecular Dynamics at a Constant Electrode Potential

(2012) Nicéphore Bonnet et al.   PHYSICAL REVIEW LETTERS

Dielectric decrement as a source of ion-specific effects

(2011) Dan Ben-Yaakov et al.   JOURNAL OF CHEMICAL PHYSICS

Modeling the Electrochemical Hydrogen Oxidation and Evolution Reactions on the Basis of Density Functional Theory Calculations

(2010) Egill Skúlason et al.   Journal of Physical Chemistry C

Electronic structure calculations with GPAW: a real-space implementation of the projector augmented-wave method

(2010) J Enkovaara et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Mechanism and Tafel Lines of Electro-Oxidation of Water to Oxygen on RuO2(110)

(2010) Ya-Hui Fang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

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

(2009) Kevin Leung   Journal of Physical Chemistry Letters

Modeling the electrified solid–liquid interface

(2008) Jan Rossmeisl et al.   CHEMICAL PHYSICS LETTERS

Charge renormalization, effective interactions, and thermodynamics of deionized colloidal suspensions

(2008) A R Denton   JOURNAL OF PHYSICS-CONDENSED MATTER

Electrode Dynamics from First Principles

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

Multicomponent density-functional theory for electrons and nuclei

(2008) Thomas Kreibich et al.   PHYSICAL REVIEW A

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

Electrostatics in periodic boundary conditions and real-space corrections

(2008) Ismaila Dabo et al.   PHYSICAL REVIEW B