Thermodynamic Cyclic Voltammograms Based on Ab Initio Calculations: Ag(111) in Halide-Containing Solutions

Inner Layer Capacitance of Organic Electrolytes from Constant Voltage Molecular Dynamics

(2020) Yi-Jung Tu et al.   Journal of Physical Chemistry C

Fingerprint Voltammograms of Copper Single Crystals under Alkaline Conditions: A Fundamental Mechanistic Analysis

(2020) Aarti Tiwari et al.   Journal of Physical Chemistry Letters

Double layer charging driven carbon dioxide adsorption limits the rate of electrochemical carbon dioxide reduction on Gold

(2020) Stefan Ringe et al.   Nature Communications

High-Entropy Alloys as Catalysts for the CO2 and CO Reduction Reactions

(2020) Jack K. Pedersen et al.   ACS Catalysis

Realistic Cyclic Voltammograms from Ab Initio Simulations in Alkaline and Acidic Electrolytes

(2020) Jan Rossmeisl et al.   Journal of Physical Chemistry C

Electrosorption at metal surfaces from first principles

(2020) Nicolas G. Hörmann et al.   npj Computational Materials

Grand canonical simulations of electrochemical interfaces in implicit solvation models

(2019) Nicolas G. Hörmann et al.   JOURNAL OF CHEMICAL PHYSICS

Solvent-Aware Interfaces in Continuum Solvation

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

Phase field parameters for battery compounds from first-principles calculations

(2019) Nicolas G. Hörmann et al.   PHYSICAL REVIEW MATERIALS

Practical Considerations for Continuum Models Applied to Surface Electrochemistry

(2019) Joseph Gauthier et al.   CHEMPHYSCHEM

Coupling of Surface Chemistry and Electric Double Layer at TiO2 Electrochemical Interfaces

(2019) Chao Zhang et al.   Journal of Physical Chemistry Letters

First-principles-based multiscale modelling of heterogeneous catalysis

(2019) Albert Bruix et al.   Nature Catalysis

Ab Initio Cyclic Voltammetry on Cu(111), Cu(100) and Cu(110) in Acidic, Neutral and Alkaline Solutions

(2019) Alexander Bagger et al.   CHEMPHYSCHEM

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

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

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

Benchmark Database of Transition Metal Surface and Adsorption Energies from Many-Body Perturbation Theory

(2018) Per S. Schmidt et al.   Journal of Physical Chemistry C

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

(2018) Georg Kastlunger 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

The importance of grand-canonical quantum mechanical methods to describe the effect of electrode potential on the stability of intermediates involved in both electrochemical CO2 reduction and hydrogen evolution

(2018) Haochen Zhang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Performance of the strongly constrained and appropriately normed density functional for solid-state materials

(2018) Eric B. Isaacs et al.   PHYSICAL REVIEW MATERIALS

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

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

Potential-induced nanoclustering of metallic catalysts during electrochemical CO2 reduction

(2018) Jianfeng Huang et al.   Nature Communications

Understanding the electrochemical double layer at the hematite/water interface: A first principles molecular dynamics study

(2018) Kanchan Ulman 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

Challenges in Modeling Electrochemical Reaction Energetics with Polarizable Continuum Models

(2018) Joseph A. Gauthier et al.   ACS Catalysis

Precision and efficiency in solid-state pseudopotential calculations

(2018) Gianluca Prandini et al.   npj Computational Materials

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

Jacob’s Ladder as Sketched by Escher: Assessing the Performance of Broadly Used Density Functionals on Transition Metal Surface Properties

(2017) Lorena Vega et al.   Journal of Chemical Theory and Computation

Soft-Sphere Continuum Solvation in Electronic-Structure Calculations

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

Electrochemical Capacitance of CO-Terminated Pt(111) Dominated by the CO–Solvent Gap

(2017) Ravishankar Sundararaman et al.   Journal of Physical Chemistry Letters

High-throughput screening of bimetallic catalysts enabled by machine learning

(2017) Zheng Li et al.   Journal of Materials Chemistry A

Quantum–continuum simulation of underpotential deposition at electrified metal–solution interfaces

(2017) Stephen E. Weitzner et al.   npj Computational Materials

Theoretical Analysis of Electrochemical Formation and Phase Transition of Oxygenated Adsorbates on Pt(111)

(2016) Junxiang Chen et al.   ACS Applied Materials & Interfaces

Ab Initio Thermodynamics and First-Principles Microkinetics for Surface Catalysis

(2016) Karsten Reuter   CATALYSIS LETTERS

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

pH in Grand Canonical Statistics of an Electrochemical Interface

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

The Reaction Mechanism with Free Energy Barriers at Constant Potentials for the Oxygen Evolution Reaction at the IrO2 (110) Surface

(2016) Yuan Ping et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

First Principles Simulations of Cyclic Voltammograms on Stepped Pt(553) and Pt(533) Electrode Surfaces

(2016) Ian T. McCrum et al.   ChemElectroChem

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

Theoretical Study of EMIM+ Adsorption on Silver Electrode Surfaces

(2015) Makoto Urushihara et al.   Journal of Physical Chemistry C

pH and Alkali Cation Effects on the Pt Cyclic Voltammogram Explained Using Density Functional Theory

(2015) Ian T. McCrum et al.   Journal of Physical Chemistry C

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

Impacts of electrode potentials and solvents on the electroreduction of CO2: a comparison of theoretical approaches

(2015) Stephan N. Steinmann et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Equilibrium coverage of halides on metal electrodes

(2015) Florian Gossenberger et al.   SURFACE SCIENCE

The Open Quantum Materials Database (OQMD): assessing the accuracy of DFT formation energies

(2015) Scott Kirklin et al.   npj Computational Materials

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

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

Chemisorbed Molecules under Potential Bias: Detailed Insights from First-Principles Vibrational Spectroscopies

(2014) Nicéphore Bonnet et al.   ELECTROCHIMICA ACTA

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

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

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

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

Halide adsorption on close-packed metal electrodes

(2014) Tanglaw Roman et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Electrostatics of solvated systems in periodic boundary conditions

(2014) Oliviero Andreussi et al.   PHYSICAL REVIEW B

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

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

Establishing the Accuracy of Broadly Used Density Functionals in Describing Bulk Properties of Transition Metals

(2013) Patanachai Janthon et al.   Journal of Chemical Theory and Computation

Using Gibbs Energies to Calculate the Pt(111) Hupd Cyclic Voltammogram

(2013) Haleema Aied Asiri et al.   Journal of Physical Chemistry C

Simulations of Cyclic Voltammetry for Electric Double Layers in Asymmetric Electrolytes: A Generalized Modified Poisson–Nernst–Planck Model

(2013) Hainan Wang 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

Charge Fluctuations in Nanoscale Capacitors

(2013) David T. Limmer et al.   PHYSICAL REVIEW LETTERS

An ab initio study of surface electrochemical disproportionation: The case of a water monolayer adsorbed on a Pd(111) surface

(2012) Jean-Sébastien Filhol et al.   CATALYSIS TODAY

Ab initio molecular dynamics study of the Helmholtz layer formed on solid–liquid interfaces and its capacitance

(2012) Yasunobu Ando et al.   CHEMICAL PHYSICS LETTERS

Revised self-consistent continuum solvation in electronic-structure calculations

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

Simulating Linear Sweep Voltammetry from First-Principles: Application to Electrochemical Oxidation of Water on Pt(111) and Pt3Ni(111)

(2012) Venkatasubramanian Viswanathan et al.   Journal of Physical Chemistry C

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

Prediction of solid-aqueous equilibria: Scheme to combine first-principles calculations of solids with experimental aqueous states

(2012) Kristin A. Persson et al.   PHYSICAL REVIEW B

An abinitio study of electrochemical vs. electromechanical properties: the case of CO adsorbed on a Pt(111) surface

(2011) M. Mamatkulov 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

How copper catalyzes the electroreduction of carbon dioxide into hydrocarbon fuels

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

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

Multicomponent multisublattice alloys, nonconfigurational entropy and other additions to the Alloy Theoretic Automated Toolkit

(2009) Axel van de Walle   CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY

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

Alloys of platinum and early transition metals as oxygen reduction electrocatalysts

(2009) J. Greeley et al.   Nature Chemistry

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

(2008) Sudha Venkatachalam et al.   CHEMICAL PHYSICS LETTERS

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

Adsorption of chlorine on Ag(111): No subsurface Cl at low coverage

(2008) Paola Gava et al.   PHYSICAL REVIEW B