Atomistic modeling of electrocatalysis: Are we there yet?

Parameter-free coordination numbers for solutions and interfaces

(2020) Ruben Staub et al.   JOURNAL OF CHEMICAL PHYSICS

Electrolyte Reactivity in the Double Layer in Mg Batteries: An Interface Potential-Dependent DFT Study

(2020) Anja Kopač Lautar et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Enhancing the Understanding of Hydrogen Evolution and Oxidation Reactions on Pt(111) through Ab Initio Simulation of Electrode/Electrolyte Kinetics

(2020) Ling Liu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Ten Facets, One Force Field: The GAL19 Force Field for Water - Noble Metal Interfaces

(2020) Paul Clabaut et al.   Journal of Chemical Theory and Computation

Revisiting the Atomistic Structures at the Interface of Au(111) Electrode–Sulfuric Acid Solution

(2020) Yuan Fang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Adsorption Energies of Oxygenated Aromatics and Organics on Rhodium and Platinum in Aqueous Phase

(2020) James Akinola et al.   ACS Catalysis

Revisiting the Active Sites at the MoS2/H2O Interface via Grand-Canonical DFT: The Role of Water Dissociation

(2020) Nawras Abidi et al.   ACS Applied Materials & Interfaces

Elucidating the role of electrochemical polarization on the selectivity of the CO2 hydrogenation reaction over Ru

(2020) Christopher Panaritis et al.   ELECTROCHIMICA ACTA

Theory and experiments join forces to characterize the electrocatalytic interface

(2019) Stephan N. Steinmann et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Reaction intermediates during operando electrocatalysis identified from full solvent quantum mechanics molecular dynamics

(2019) Tao Cheng et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Solvent-Aware Interfaces in Continuum Solvation

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

Oxygen-Functionalized Ultrathin Ti3 C2 T x MXene for Enhanced Electrocatalytic Hydrogen Evolution

(2019) Yanan Jiang et al.   ChemSusChem

Boosting Rechargeable Batteries R&D by Multiscale Modeling: Myth or Reality?

(2019) Alejandro A. Franco et al.   CHEMICAL REVIEWS

Computational Discovery and Design of MXenes for Energy Applications: Status, Successes, and Opportunities

(2019) Cheng Zhan et al.   ACS Applied Materials & Interfaces

Field-Aware Interfaces in Continuum Solvation

(2019) Matthew Truscott et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Is Thermodynamics a Good Descriptor for the Activity? Re-Investigation of Sabatier’s Principle by the Free Energy Diagram in Electrocatalysis

(2019) Kai S. Exner   ACS Catalysis

Earth abundant materials beyond transition metal dichalcogenides: A focus on electrocatalyzing hydrogen evolution reaction

(2019) Peng Yu et al.   Nano Energy

Identifying Active Sites for CO2 Reduction on Dealloyed Gold Surfaces by Combining Machine Learning with Multiscale Simulations

(2019) Yalu Chen et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

pH Effects on Hydrogen Evolution and Oxidation over Pt(111): Insights from First-Principles

(2019) Philomena Schlexer Lamoureux et al.   ACS Catalysis

Catalytic Effect on CO2 Electroreduction by Hydroxyl-Terminated Two-Dimensional MXenes

(2019) Hetian Chen et al.   ACS Applied Materials & Interfaces

The Rise of MXenes

(2019) Yury Gogotsi et al.   ACS Nano

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

(2019) Alexander Bagger et al.   CHEMPHYSCHEM

Single Site Cobalt Substitution in 2D Molybdenum Carbide (MXene) Enhances Catalytic Activity in the Hydrogen Evolution Reaction

(2019) Denis A. Kuznetsov et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Scanning Electrochemical Flow Cell with Online Mass Spectroscopy for Accelerated Screening of Carbon Dioxide Reduction Electrocatalysts

(2019) Yungchieh Lai et al.   ACS Combinatorial Science

Synergistic Effects of Nitrogen Doping on MXene for Enhancement of Hydrogen Evolution Reaction

(2019) Thi Anh Le et al.   ACS Sustainable Chemistry & Engineering

Heteroatom‐Mediated Interactions between Ruthenium Single Atoms and an MXene Support for Efficient Hydrogen Evolution

(2019) Vinoth Ramalingam et al.   ADVANCED MATERIALS

Strategies to break linear scaling relationships

(2019) Javier Pérez-Ramírez et al.   Nature Catalysis

Synthesis of Mo4VAlC4 MAX Phase and Two-Dimensional Mo4VC4 MXene with Five Atomic Layers of Transition Metals

(2019) Grayson Deysher et al.   ACS Nano

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

(2019) Kiran Mathew et al.   JOURNAL OF CHEMICAL PHYSICS

A Challenge to the G ∼ 0 Interpretation of Hydrogen Evolution

(2019) Per Lindgren et al.   ACS Catalysis

Identifying Active Sites of Nitrogen-Doped Carbon Materials for the CO2 Reduction Reaction

(2018) Song Liu et al.   ADVANCED FUNCTIONAL MATERIALS

Intermetallics in catalysis: An exciting subset of multimetallic catalysts

(2018) Anish Dasgupta et al.   CATALYSIS TODAY

Computational screening for selective catalysts: Cleaving the C C bond during ethanol electro-oxidation reaction

(2018) Evans A. Monyoncho et al.   ELECTROCHIMICA ACTA

Force Field for Water over Pt(111): Development, Assessment, and Comparison

(2018) Stephan N. Steinmann et al.   Journal of Chemical Theory and Computation

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

Explanation of Dramatic pH-Dependence of Hydrogen Binding on Noble Metal Electrode: Greatly Weakened Water Adsorption at High pH

(2018) Tao Cheng et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Metastable Structures in Cluster Catalysis from First-Principles: Structural Ensemble in Reaction Conditions and Metastability Triggered Reactivity

(2018) Geng Sun et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Ultrathin two-dimensional materials for photo- and electrocatalytic hydrogen evolution

(2018) Jun Di et al.   Materials Today

MXene nanoribbons as electrocatalysts for the hydrogen evolution reaction with fast kinetics

(2018) Xiaowei Yang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Microkinetics of alcohol reforming for H2 production from a FAIR density functional theory database

(2018) Qiang Li et al.   Nature Communications

Liquid-Phase Modeling in Heterogeneous Catalysis

(2018) Mohammad Saleheen et al.   ACS Catalysis

A Universal Approach To Determine the Free Energy Diagram of an Electrocatalytic Reaction

(2018) Kai S. Exner et al.   ACS Catalysis

A Combined Experimental and Theoretical Study on the Activity and Selectivity of the Electrocatalytic Hydrogenation of Aldehydes

(2018) David C. Cantu et al.   ACS Catalysis

Suppression of Hydrogen Evolution Reaction in Electrochemical N2 Reduction Using Single-Atom Catalysts: A Computational Guideline

(2018) Changhyeok Choi et al.   ACS Catalysis

A Review of Electrocatalytic Reduction of Dinitrogen to Ammonia under Ambient Conditions

(2018) Xiaoyang Cui et al.   Advanced Energy Materials

High-throughput theoretical optimization of the hydrogen evolution reaction on MXenes by transition metal modification

(2018) Pengkun Li et al.   Journal of Materials Chemistry A

Ultrathin MXene nanosheets with rich fluorine termination groups realizing efficient electrocatalytic hydrogen evolution

(2018) Shuang Li et al.   Nano Energy

Catalysis of CO2 Electrochemical Reduction by Protonated Pyridine and Similar Molecules. Useful Lessons from a Methodological Misadventure

(2018) Cyrille Costentin et al.   ACS Energy Letters

Low-dimensional catalysts for hydrogen evolution and CO2 reduction

(2018) Damien Voiry et al.   Nature Reviews Chemistry

Establishing new scaling relations on two-dimensional MXenes for CO2 electroreduction

(2018) Albertus D. Handoko et al.   Journal of Materials Chemistry A

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

(2018) Jun Haruyama et al.   PHYSICAL REVIEW MATERIALS

Electronic and Optical Properties of 2D Transition Metal Carbides and Nitrides (MXenes)

(2018) Kanit Hantanasirisakul et al.   ADVANCED MATERIALS

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

Energy Decomposition Analysis for Metal Surface–Adsorbate Interactions by Block Localized Wave Functions

(2018) Ruben Staub et al.   Journal of Chemical Theory and Computation

Challenges in Modeling Electrochemical Reaction Energetics with Polarizable Continuum Models

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

Direct liquid fuel cells: A review

(2017) B.C. Ong et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

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

Constant-pH Molecular Dynamics Simulations for Large Biomolecular Systems

(2017) Brian K. Radak 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

Self-Assembled Structures of Benzoic Acid on Au(111) Surface

(2017) Thu-Hien Vu et al.   JOURNAL OF ELECTRONIC MATERIALS

Estimation of Solvation Quantities from Experimental Thermodynamic Data: Development of the Comprehensive CompSol Databank for Pure and Mixed Solutes

(2017) Edouard Moine et al.   JOURNAL OF PHYSICAL AND CHEMICAL REFERENCE DATA

Adsorption and Growth of Bis-pyrene Molecular Layers on Au(111) Studied by STM

(2017) Tony Lelaidier et al.   Journal of Physical Chemistry C

Two-Dimensional MXenes as Catalysts for Electrochemical Hydrogen Evolution: A Computational Screening Study

(2017) Mohnish Pandey et al.   Journal of Physical Chemistry C

The Role of Electrode–Catalyst Interactions in Enabling Efficient CO2 Reduction with Mo(bpy)(CO)4 As Revealed by Vibrational Sum-Frequency Generation Spectroscopy

(2017) Gaia Neri et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Materials for solar fuels and chemicals

(2017) Joseph H. Montoya et al.   NATURE MATERIALS

Energy and fuels from electrochemical interfaces

(2017) Vojislav R. Stamenkovic et al.   NATURE MATERIALS

Modelling pH and potential in dynamic structures of the water/Pt(111) interface on the atomic scale

(2017) Martin Hangaard Hansen et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions

(2017) Lars Goerigk 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

In situ nano- to microscopic imaging and growth mechanism of electrochemical dissolution (e.g., corrosion) of a confined metal surface

(2017) C. Merola et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Properties of real metallic surfaces: Effects of density functional semilocality and van der Waals nonlocality

(2017) Abhirup Patra et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Full atomistic reaction mechanism with kinetics for CO reduction on Cu(100) from ab initio molecular dynamics free-energy calculations at 298 K

(2017) Tao Cheng et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Combining theory and experiment in electrocatalysis: Insights into materials design

(2017) Zhi Wei Seh et al.   SCIENCE

Key Role of Anionic Doping for H2 Production from Formic Acid on Pd(111)

(2017) Pei Wang et al.   ACS Catalysis

Atomistic Insights into Nitrogen-Cycle Electrochemistry: A Combined DFT and Kinetic Monte Carlo Analysis of NO Electrochemical Reduction on Pt(100)

(2017) Hee-Joon Chun et al.   ACS Catalysis

Computational Insights into Materials and Interfaces for Capacitive Energy Storage

(2017) Cheng Zhan et al.   Advanced Science

Interfacial water reorganization as a pH-dependent descriptor of the hydrogen evolution rate on platinum electrodes

(2017) Isis Ledezma-Yanez et al.   Nature Energy

2D metal carbides and nitrides (MXenes) for energy storage

(2017) Babak Anasori et al.   Nature Reviews Materials

Stabilizing Active Edge Sites in Semicrystalline Molybdenum Sulfide by Anchorage on Nitrogen-Doped Carbon Nanotubes for Hydrogen Evolution Reaction

(2016) Joakim Ekspong et al.   ADVANCED FUNCTIONAL MATERIALS

Synthesis and Characterization of 2D Molybdenum Carbide (MXene)

(2016) Joseph Halim et al.   ADVANCED FUNCTIONAL MATERIALS

Recent Strategies for Improving the Catalytic Activity of 2D TMD Nanosheets Toward the Hydrogen Evolution Reaction

(2016) Damien Voiry et al.   ADVANCED MATERIALS

Recent Advances in Inorganic Heterogeneous Electrocatalysts for Reduction of Carbon Dioxide

(2016) Dong Dong Zhu et al.   ADVANCED MATERIALS

Ab Initio Thermodynamics and First-Principles Microkinetics for Surface Catalysis

(2016) Karsten Reuter   CATALYSIS LETTERS

On the pH dependence of electrochemical proton transfer barriers

(2016) Jan Rossmeisl et al.   CATALYSIS TODAY

Searching for Highly Active Catalysts for Hydrogen Evolution Reaction Based on O-Terminated MXenes through a Simple Descriptor

(2016) Chongyi Ling et al.   CHEMISTRY OF MATERIALS

Electro-carboxylation of butadiene and ethene over Pt and Ni catalysts

(2016) Stephan N. Steinmann et al.   JOURNAL OF CATALYSIS

A generalized Poisson and Poisson-Boltzmann solver for electrostatic environments

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

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

Perspective: How good is DFT for water?

(2016) Michael J. Gillan et al.   JOURNAL OF CHEMICAL PHYSICS

Function-Space-Based Solution Scheme for the Size-Modified Poisson–Boltzmann Equation in Full-Potential DFT

(2016) Stefan Ringe et al.   Journal of Chemical Theory and Computation

Multigrid-Based Methodology for Implicit Solvation Models in Periodic DFT

(2016) Miquel Garcia-Ratés et al.   Journal of Chemical Theory and Computation

CV and in situ STM study the adsorption behavior of benzoic acid at the electrified Au(100)| HClO4 interface: Structure and dynamics

(2016) Thu-Hien Vu et al.   JOURNAL OF ELECTROANALYTICAL CHEMISTRY

Adsorption and Electrochemical Polymerization of Pyrrole on Au(100) Electrodes as Examined by In Situ Scanning Tunneling Microscopy

(2016) Alda Khairunnisa et al.   Journal of Physical Chemistry C

Effects of Applied Potential and Water Intercalation on the Surface Chemistry of Ti2C and Mo2C MXenes

(2016) Kurt D. Fredrickson et al.   Journal of Physical Chemistry C

Assessing a First-Principles Model of an Electrochemical Interface by Comparison with Experiment

(2016) Stephan N. Steinmann et al.   Journal of Physical Chemistry C

pH in Grand Canonical Statistics of an Electrochemical Interface

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

Evidence for Decoupled Electron and Proton Transfer in the Electrochemical Oxidation of Ammonia on Pt(100)

(2016) Ioannis Katsounaros et al.   Journal of Physical Chemistry Letters

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

Performance and degradation of Proton Exchange Membrane Fuel Cells: State of the art in modeling from atomistic to system scale

(2016) T. Jahnke et al.   JOURNAL OF POWER SOURCES

Reaction Mechanisms for the Electrochemical Reduction of CO2 to CO and Formate on the Cu(100) Surface at 298 K from Quantum Mechanics Free Energy Calculations with Explicit Water

(2016) Tao Cheng et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Ab Initio Determined Phase Diagram of Clean and Solvated Muscovite Mica Surfaces

(2016) Anoop Kishore Vatti et al.   LANGMUIR

Solvation free energies for periodic surfaces: comparison of implicit and explicit solvation models

(2016) Stephan N. Steinmann et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Ethanol Electro-oxidation on Palladium Revisited Using Polarization Modulation Infrared Reflection Absorption Spectroscopy (PM-IRRAS) and Density Functional Theory (DFT): Why Is It Difficult To Break the C–C Bond?

(2016) Evans A. Monyoncho et al.   ACS Catalysis

Probing the Mechanism of Aqueous CO2 Reduction on Post-Transition-Metal Electrodes using ATR-IR Spectroelectrochemistry

(2016) James E. Pander et al.   ACS Catalysis

Electric Field Effects in Electrochemical CO2 Reduction

(2016) Leanne D. Chen et al.   ACS Catalysis

Concave octahedral Pd@PdPt electrocatalysts integrating core–shell, alloy and concave structures for high-efficiency oxygen reduction and hydrogen evolution reactions

(2016) Ying Liu et al.   Journal of Materials Chemistry A

Transition Metal-Promoted V2CO2(MXenes): A New and Highly Active Catalyst for Hydrogen Evolution Reaction

(2016) Chongyi Ling et al.   Advanced Science

Diversity at the Water–Metal Interface: Metal, Water Thickness, and Confinement Effects

(2016) Luca Bellarosa et al.   ACS Central Science

Two-Dimensional Molybdenum Carbide (MXene) as an Efficient Electrocatalyst for Hydrogen Evolution

(2016) Zhi Wei Seh et al.   ACS Energy Letters

On the Role of Metals in Nitrogen-Doped Carbon Electrocatalysts for Oxygen Reduction

(2015) Justus Masa et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Modeling the HCOOH/CO2Electrocatalytic Reaction: When Details Are Key

(2015) Stephan N. Steinmann et al.   CHEMPHYSCHEM

The Challenge of Electrochemical Ammonia Synthesis: A New Perspective on the Role of Nitrogen Scaling Relations

(2015) Joseph H. Montoya et al.   ChemSusChem

Corrosion informatics: an integrated approach to modelling corrosion

(2015) C. D. Taylor   CORROSION ENGINEERING SCIENCE AND TECHNOLOGY

The anodic surface film and hydrogen evolution on Mg

(2015) Guang-Ling Song et al.   CORROSION SCIENCE

Spicing up continuum solvation models with SaLSA: The spherically averaged liquid susceptibility ansatz

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

Density functional theory study of the electrochemical interface between a Pt electrode and an aqueous electrolyte using an implicit solvent method

(2015) Sung Sakong et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2015) Ravishankar Sundararaman 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

Constant-pH Hybrid Nonequilibrium Molecular Dynamics–Monte Carlo Simulation Method

(2015) Yunjie Chen et al.   Journal of Chemical Theory and Computation

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

Electrochemical Barriers Made Simple

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

Introducing structural sensitivity into adsorption–energy scaling relations by means of coordination numbers

(2015) Federico Calle-Vallejo et al.   Nature Chemistry

Activating and optimizing MoS2 basal planes for hydrogen evolution through the formation of strained sulphur vacancies

(2015) Hong Li et al.   NATURE MATERIALS

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

Molecular adsorption at Pt(111). How accurate are DFT functionals?

(2015) Sarah Gautier et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Mechanistic Pathway in the Electrochemical Reduction of CO2 on RuO2

(2015) Mohammadreza Karamad et al.   ACS Catalysis

New design paradigm for heterogeneous catalysts

(2015) Aleksandra Vojvodic et al.   National Science Review

Insight on Tafel slopes from a microkinetic analysis of aqueous electrocatalysis for energy conversion

(2015) Tatsuya Shinagawa et al.   Scientific Reports

The partial charge transfer

(2014) Wolfgang Schmickler et al.   ELECTROCHIMICA ACTA

Dramatic changes in electronic structure revealed by fractionally charged nuclei

(2014) Aron J. Cohen et al.   JOURNAL OF CHEMICAL PHYSICS

Daubechies wavelets for linear scaling density functional theory

(2014) Stephan Mohr et al.   JOURNAL OF CHEMICAL PHYSICS

Semiconductors Used in Photovoltaic and Photocatalytic Devices: Assessing Fundamental Properties from DFT

(2014) Tangui Le Bahers et al.   Journal of Physical Chemistry C

Constant-Charge Reaction Theory for Potential-Dependent Reaction Kinetics at the Solid–Liquid Interface

(2014) Ya-Hui Fang et al.   Journal of Physical Chemistry C

Alkali cation specific adsorption onto fcc(111) transition metal electrodes

(2014) J. N. Mills et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Catalyzing the Hydrogen Evolution Reaction (HER) with Molybdenum Sulfide Nanomaterials

(2014) Jesse D. Benck et al.   ACS Catalysis

Volcano plots in hydrogen electrocatalysis – uses and abuses

(2014) Paola Quaino et al.   Beilstein Journal of Nanotechnology

Scaling relations between adsorption energies for computational screening and design of catalysts

(2014) Matthew M. Montemore et al.   Catalysis Science & Technology

Second generation Car-Parrinello molecular dynamics

(2014) Thomas D. Kühne   Wiley Interdisciplinary Reviews-Computational Molecular Science

Nanostructured Nonprecious Metal Catalysts for Oxygen Reduction Reaction

(2013) Gang Wu et al.   ACCOUNTS OF CHEMICAL RESEARCH

25th Anniversary Article: MXenes: A New Family of Two-Dimensional Materials

(2013) Michael Naguib et al.   ADVANCED MATERIALS

Theoretical Considerations on the Electroreduction of CO to C2Species on Cu(100) Electrodes

(2013) Federico Calle-Vallejo et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Selectivity of CO2Reduction on Copper Electrodes: The Role of the Kinetics of Elementary Steps

(2013) Xiaowa Nie et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Molecular Density Functional Theory of Water

(2013) Guillaume Jeanmairet et al.   Journal of Physical Chemistry Letters

Accelerating atomic orbital-based electronic structure calculation via pole expansion and selected inversion

(2013) Lin Lin et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Electrochemistry of Aqueous Pyridinium: Exploration of a Key Aspect of Electrocatalytic Reduction of CO2 to Methanol

(2013) Yong Yan et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Enhanced Hydrogen Evolution Catalysis from Chemically Exfoliated Metallic MoS2 Nanosheets

(2013) Mark A. Lukowski et al.   JOURNAL OF THE AMERICAN CHEMICAL 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

Conducting MoS2 Nanosheets as Catalysts for Hydrogen Evolution Reaction

(2013) Damien Voiry et al.   NANO LETTERS

The chemistry of two-dimensional layered transition metal dichalcogenide nanosheets

(2013) Manish Chhowalla et al.   Nature Chemistry

Enhanced catalytic activity in strained chemically exfoliated WS2 nanosheets for hydrogen evolution

(2013) Damien Voiry et al.   NATURE MATERIALS

Hydration of metal surfaces can be dynamically heterogeneous and hydrophobic

(2013) David T. Limmer et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Two-Dimensional Transition Metal Carbides

(2012) Michael Naguib et al.   ACS Nano

Avoiding pitfalls in the modeling of electrochemical interfaces

(2012) Mårten E. Björketun et al.   CHEMICAL PHYSICS LETTERS

Revised self-consistent continuum solvation in electronic-structure calculations

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

Recent advances in high temperature electrolysis using solid oxide fuel cells: A review

(2012) M.A. Laguna-Bercero   JOURNAL OF POWER SOURCES

Elementary Mechanisms in Electrocatalysis: Revisiting the ORR Tafel Slope

(2012) Adam Holewinski et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

Opportunities and challenges for a sustainable energy future

(2012) Steven Chu et al.   NATURE

Trends in activity for the water electrolyser reactions on 3d M(Ni,Co,Fe,Mn) hydr(oxy)oxide catalysts

(2012) Ram Subbaraman et al.   NATURE MATERIALS

Engineering the surface structure of MoS2 to preferentially expose active edge sites for electrocatalysis

(2012) Jakob Kibsgaard et al.   NATURE MATERIALS

Theory of electrocatalysis: hydrogen evolution and more

(2012) E. Santos 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

Amorphous Molybdenum Sulfide Catalysts for Electrochemical Hydrogen Production: Insights into the Origin of their Catalytic Activity

(2012) Jesse D. Benck et al.   ACS Catalysis

Universality in Oxygen Evolution Electrocatalysis on Oxide Surfaces

(2011) Isabela C. Man et al.   ChemCatChem

Accurate coverage-dependence incorporated into first-principles kinetic models: Catalytic NO oxidation on Pt (111)

(2011) C. Wu et al.   JOURNAL OF CATALYSIS

Comprehensive Benchmarking of a Density-Dependent Dispersion Correction

(2011) Stephan N. Steinmann et al.   Journal of Chemical Theory and Computation

Electrocatalytic Oxidation of Alcohols on Gold in Alkaline Media: Base or Gold Catalysis?

(2011) Youngkook Kwon et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Development and Validation of a ReaxFF Reactive Force Field for Cu Cation/Water Interactions and Copper Metal/Metal Oxide/Metal Hydroxide Condensed Phases

(2010) Adri C. T. van Duin et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

Theoretical Study of Solvent Effects on the Platinum-Catalyzed Oxygen Reduction Reaction

(2010) Yao Sha et al.   Journal of Physical Chemistry Letters

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

Thermodynamic studies of phosphate adsorption on Pt(111) electrode surfaces in perchloric acid solutions

(2009) Jorge Mostany et al.   ELECTROCHIMICA ACTA

A General Database for Main Group Thermochemistry, Kinetics, and Noncovalent Interactions − Assessment of Common and Reparameterized (meta-)GGA Density Functionals

(2009) Lars Goerigk et al.   Journal of Chemical Theory and Computation

Towards the computational design of solid catalysts

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

Model for the electrocatalysis of hydrogen evolution

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

Bond-breaking electron transfer of diatomic reactants at metal electrodes

(2008) E. Santos et al.   CHEMICAL PHYSICS

Modeling the electrified solid–liquid interface

(2008) Jan Rossmeisl et al.   CHEMICAL PHYSICS LETTERS

Hydrogen no longer a high cost solution to global warming: New ideas

(2008) J BOCKRIS   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

Tafel slopes from first principles

(2008) Stephen Fletcher   JOURNAL OF SOLID STATE ELECTROCHEMISTRY

Electrode Dynamics from First Principles

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

Materials for electrochemical capacitors

(2008) Patrice Simon et al.   NATURE MATERIALS

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

Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces

(2008) John P. Perdew et al.   PHYSICAL REVIEW LETTERS

Insights into Current Limitations of Density Functional Theory

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