Hydrogen Coupling on Platinum Using Artificial Neural Network Potentials and DFT

Impact of Water Coadsorption on the Electrode Potential of H-Pt(1 1 1)-Liquid Water Interfaces

(2021) Sudarsan Surendralal et al.   PHYSICAL REVIEW LETTERS

Accelerating Metadynamics-Based Free-Energy Calculations with Adaptive Machine Learning Potentials

(2021) Jiayan Xu et al.   Journal of Chemical Theory and Computation

Reconciling the Experimental and Computational Hydrogen Evolution Activities of Pt(111) through DFT-Based Constrained MD Simulations

(2021) Rasmus Kronberg et al.   ACS Catalysis

Coupling Surface Coverage and Electrostatic Effects on the Interfacial Adlayer–Water Structure of Hydrogenated Single-Crystal Platinum Electrodes

(2020) Rasmus Kronberg et al.   Journal of Physical Chemistry C

Molecular origin of negative component of Helmholtz capacitance at electrified Pt(111)/water interface

(2020) Jia-Bo Le et al.   Science Advances

LASP: Fast global potential energy surface exploration

(2019) Si-Da Huang et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

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

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

Bridging the Gap between Direct Dynamics and Globally Accurate Reactive Potential Energy Surfaces Using Neural Networks

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

Assessment of Constant-Potential Implicit Solvation Calculations of Electrochemical Energy Barriers for H2 Evolution on Pt

(2019) Maxime Van den Bossche et al.   Journal of Physical Chemistry C

Machine Learning for Computational Heterogeneous Catalysis

(2019) Philomena Schlexer Lamoureux et al.   ChemCatChem

Heterogeneous catalysis from structure to activity via SSW-NN method

(2019) Sicong Ma et al.   JOURNAL OF CHEMICAL PHYSICS

Understanding supported noble metal catalysts using first-principles calculations

(2019) Peter S. Rice et al.   JOURNAL OF CHEMICAL PHYSICS

A Challenge to the G ∼ 0 Interpretation of Hydrogen Evolution

(2019) Per Lindgren et al.   ACS Catalysis

Revealing the Size Effect of Platinum Cocatalyst for Photocatalytic Hydrogen Evolution on TiO2 Support: A DFT Study

(2018) Dong Wang et al.   ACS Catalysis

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

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

The effect of hydration number on the interfacial transport of sodium ions

(2018) Jinbo Peng et al.   NATURE

Atomic structure of boron resolved using machine learning and global sampling

(2018) Si-Da Huang et al.   Chemical Science

Towards exact molecular dynamics simulations with machine-learned force fields

(2018) Stefan Chmiela et al.   Nature Communications

On the Dominating Mechanism of the Hydrogen Evolution Reaction at Polycrystalline Pt Electrodes in Acidic Media

(2018) Sebastian Watzele et al.   ACS Catalysis

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

Grand canonical electronic density-functional theory: Algorithms and applications to electrochemistry

(2017) Ravishankar Sundararaman et al.   JOURNAL OF CHEMICAL PHYSICS

High-Dimensional Atomistic Neural Network Potentials for Molecule–Surface Interactions: HCl Scattering from Au(111)

(2017) Brian Kolb et al.   Journal of Physical Chemistry Letters

Proton-Transfer Mechanisms at the Water–ZnO Interface: The Role of Presolvation

(2017) Vanessa Quaranta et al.   Journal of Physical Chemistry Letters

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

Material discovery by combining stochastic surface walking global optimization with a neural network

(2017) Si-Da Huang et al.   Chemical Science

Proton-Promoted Electron Transfer in Photocatalysis: Key Step for Photocatalytic Hydrogen Evolution on Metal/Titania Composites

(2017) Dong Wang et al.   ACS Catalysis

Perspective: Machine learning potentials for atomistic simulations

(2016) Jörg Behler   JOURNAL OF CHEMICAL PHYSICS

Designing an improved transition metal phosphide catalyst for hydrogen evolution using experimental and theoretical trends

(2015) Jakob Kibsgaard et al.   Energy & Environmental Science

Constructing high-dimensional neural network potentials: A tutorial review

(2015) Jörg Behler   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

A multiscale approach to model hydrogen bonding: The case of polyamide

(2015) Richard J. Gowers et al.   JOURNAL OF CHEMICAL PHYSICS

Isobaric first-principles molecular dynamics of liquid water with nonlocal van der Waals interactions

(2015) Giacomo Miceli 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

Water Exchange at a Hydrated Platinum Electrode is Rare and Collective

(2015) David T. Limmer et al.   Journal of Physical Chemistry C

Reaction sampling and reactivity prediction using the stochastic surface walking method

(2015) Xiao-Jie Zhang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Restructuring and Hydrogen Evolution on Pt Nanoparticle

(2015) Guang-Feng Wei et al.   Chemical Science

Role of Water and Adsorbed Hydroxyls on Ethanol Electrochemistry on Pd: New Mechanism, Active Centers, and Energetics for Direct Ethanol Fuel Cell Running in Alkaline Medium

(2014) Tian Sheng et al.   Journal of Physical Chemistry C

Recent progress in the use of hydrogen as a fuel for internal combustion engines

(2013) S. Verhelst   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

Characterizing heterogeneous dynamics at hydrated electrode surfaces

(2013) Adam P. Willard et al.   JOURNAL OF CHEMICAL PHYSICS

Stochastic Surface Walking Method for Structure Prediction and Pathway Searching

(2013) Cheng Shang et al.   Journal of Chemical Theory and Computation

Catalytic Role of Minority Species and Minority Sites for Electrochemical Hydrogen Evolution on Metals: Surface Charging, Coverage, and Tafel Kinetics

(2013) Ya-Hui Fang et al.   Journal of Physical Chemistry C

Hydrogen Deposition on Pt(111) during Electrochemical Hydrogen Evolution from a First-Principles Multiadsorption-Site Study

(2013) Teck L. Tan et al.   Journal of Physical Chemistry C

A molecular perspective of water at metal interfaces

(2012) Javier Carrasco et al.   NATURE MATERIALS

Perspective on the structure of liquid water

(2011) A. Nilsson et al.   CHEMICAL PHYSICS

Particle Size, Shape and Activity for Photocatalysis on Titania Anatase Nanoparticles in Aqueous Surroundings

(2011) Ye-Fei Li et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Van der Waals density functionals applied to solids

(2011) Jiří Klimeš et al.   PHYSICAL REVIEW B

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

On the importance of correcting for the uncompensated Ohmic resistance in model experiments of the Oxygen Reduction Reaction

(2010) Dennis van der Vliet et al.   JOURNAL OF ELECTROANALYTICAL CHEMISTRY

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

When will fossil fuel reserves be diminished?

(2008) Shahriar Shafiee et al.   ENERGY POLICY

Introductory Lecture : Electrocatalysis: theory and experiment at the interface

(2008) Marc T. M. Koper   FARADAY DISCUSSIONS

First-Principles Analysis of the Initial Electroreduction Steps of Oxygen over Pt(111)

(2008) Michael J. Janik et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

Metadynamics Simulations of the High-Pressure Phases of Silicon Employing a High-Dimensional Neural Network Potential

(2008) Jörg Behler et al.   PHYSICAL REVIEW LETTERS