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

Grand canonical simulations of electrochemical interfaces in implicit solvation models

(2019) Nicolas G. Hörmann et al.   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

Solvent–Adsorbate Interactions and Adsorbate-Specific Solvent Structure in Carbon Dioxide Reduction on a Stepped Cu Surface

(2019) Thomas Ludwig et al.   Journal of Physical Chemistry C

Graph Theory Approach to High-Throughput Surface Adsorption Structure Generation

(2019) Jacob R. Boes et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Solvent-Aware Interfaces in Continuum Solvation

(2019) Oliviero Andreussi et al.   Journal of Chemical Theory and Computation

Practical Considerations for Continuum Models Applied to Surface Electrochemistry

(2019) Joseph Gauthier et al.   CHEMPHYSCHEM

Effect of the Solvent on the Oxygen Evolution Reaction at the TiO2–Water Interface

(2019) Patrick Gono et al.   Journal of Physical Chemistry C

Unified Approach to Implicit and Explicit Solvent Simulations of Electrochemical Reaction Energetics

(2019) Joseph A. Gauthier et al.   Journal of Chemical Theory and Computation

Absolute band alignment at semiconductor-water interfaces using explicit and implicit descriptions for liquid water

(2019) Nicolas G. Hörmann et al.   npj Computational Materials

Implicit self-consistent electrolyte model in plane-wave density-functional theory

(2019) Kiran Mathew 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

First-Principles Approach to Model Electrochemical Reactions: Understanding the Fundamental Mechanisms behind Mg Corrosion

(2018) Sudarsan Surendralal et al.   PHYSICAL REVIEW LETTERS

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

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

OH formation and H2 adsorption at the liquid water–Pt(111) interface

(2018) Henrik H. Kristoffersen et al.   Chemical Science

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

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

(2018) Francesco Nattino et al.   JOURNAL OF CHEMICAL PHYSICS

Generalized molecular solvation in non-aqueous solutions by a single parameter implicit solvation scheme

(2018) Christoph Hille et al.   JOURNAL OF CHEMICAL PHYSICS

pH effects on the electrochemical reduction of CO(2) towards C2 products on stepped copper

(2018) Xinyan Liu et al.   Nature Communications

Combining Experiment and Theory To Unravel the Mechanism of Two-Electron Oxygen Reduction at a Selective and Active Co-catalyst

(2018) Vanessa J. Bukas et al.   ACS Catalysis

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

Solvation Effects for Oxygen Evolution Reaction Catalysis on IrO2(110)

(2017) Joseph A. Gauthier et al.   Journal of Physical Chemistry C

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

(2017) Ask Hjorth Larsen et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Understanding trends in electrochemical carbon dioxide reduction rates

(2017) Xinyan Liu et al.   Nature Communications

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

Mechanism of Oxygen Reduction Reaction on Pt(111) in Alkaline Solution: Importance of Chemisorbed Water on Surface

(2016) Shizhong Liu et al.   Journal of Physical Chemistry C

Neural network molecular dynamics simulations of solid–liquid interfaces: water at low-index copper surfaces

(2016) Suresh Kondati Natarajan et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The charge-asymmetric nonlocally determined local-electric (CANDLE) solvation model

(2015) Ravishankar Sundararaman et al.   JOURNAL OF CHEMICAL PHYSICS

Molecular-Level Details about Liquid H2O Interactions with CO and Sugar Alcohol Adsorbates on Pt(111) Calculated Using Density Functional Theory and Molecular Dynamics

(2015) Cameron J. Bodenschatz et al.   Journal of Physical Chemistry C

Catechol and HCl Adsorption on TiO2(110) in Vacuum and at the Water–TiO2 Interface

(2015) Henrik H. Kristoffersen et al.   Journal of Physical Chemistry Letters

Water Structures at Metal Electrodes Studied by Ab Initio Molecular Dynamics Simulations

(2014) Axel Groß et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

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

Revised self-consistent continuum solvation in electronic-structure calculations

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

Structure and Dynamics of Liquid Water from ab Initio Molecular Dynamics—Comparison of BLYP, PBE, and revPBE Density Functionals with and without van der Waals Corrections

(2012) I-Chun Lin et al.   Journal of Chemical Theory and Computation

Dispersive interactions in water bilayers at metallic surfaces: A comparison of the PBE and RPBE functional including semiempirical dispersion corrections

(2012) Katrin Tonigold et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Density functional theory with London dispersion corrections

(2011) Stefan Grimme   Wiley Interdisciplinary Reviews-Computational Molecular Science

Challenges in the first-principles description of reactions in electrocatalysis

(2010) Sebastian Schnur et al.   CATALYSIS TODAY

The oxygen reduction reaction mechanism on Pt(111) from density functional theory calculations

(2010) Vladimir Tripković et al.   ELECTROCHIMICA ACTA

How copper catalyzes the electroreduction of carbon dioxide into hydrocarbon fuels

(2010) Andrew A. Peterson et al.   Energy & Environmental Science

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

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

Modeling the electrified solid–liquid interface

(2008) Jan Rossmeisl et al.   CHEMICAL PHYSICS LETTERS