Atomistic Insights into the Oxidation of Flat and Stepped Platinum Surfaces Using Large-Scale Machine Learning Potential-Based Grand-Canonical Monte Carlo

Achieving Theory–Experiment Parity for Activity and Selectivity in Heterogeneous Catalysis Using Microkinetic Modeling

(2022) Wenbo Xie et al.   ACCOUNTS OF CHEMICAL RESEARCH

REANN: A PyTorch-based end-to-end multi-functional deep neural network package for molecular, reactive, and periodic systems

(2022) Yaolong Zhang et al.   JOURNAL OF CHEMICAL PHYSICS

Exploring the Stability of Single-Atom Catalysts Using the Density Functional Theory-Based Global Optimization Method: H2 Formation on VOx/γ-Al2O3(100)

(2022) Ming-Hsien Lee et al.   Journal of Physical Chemistry C

E(3)-equivariant graph neural networks for data-efficient and accurate interatomic potentials

(2022) Simon Batzner et al.   Nature Communications

Microstructure Reconstruction and Multiphysics Dynamic Distribution Simulation of the Catalyst Layer in PEMFC

(2022) Zhigang Zhan et al.   Membranes

A fourth-generation high-dimensional neural network potential with accurate electrostatics including non-local charge transfer

(2021) Tsz Wai Ko et al.   Nature Communications

Uncertainty estimation for molecular dynamics and sampling

(2021) Giulio Imbalzano et al.   JOURNAL OF CHEMICAL PHYSICS

Four Generations of High-Dimensional Neural Network Potentials

(2021) Jörg Behler   CHEMICAL REVIEWS

Searching Configurations in Uncertainty Space: Active Learning of High-Dimensional Neural Network Reactive Potentials

(2021) Qidong Lin et al.   Journal of Chemical Theory and Computation

Quantitative Studies of the Key Aspects in Selective Acetylene Hydrogenation on Pd(111) by Microkinetic Modeling with Coverage Effects and Molecular Dynamics

(2021) Wenbo Xie et al.   ACS Catalysis

LAMMPS - A flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales

(2021) Aidan P. Thompson et al.   COMPUTER PHYSICS COMMUNICATIONS

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

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

Physically Motivated Recursively Embedded Atom Neural Networks: Incorporating Local Completeness and Nonlocality

(2021) Yaolong Zhang et al.   PHYSICAL REVIEW LETTERS

SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects

(2021) Oliver T. Unke et al.   Nature Communications

Ensembles of Metastable States Govern Heterogeneous Catalysis on Dynamic Interfaces

(2020) Zisheng Zhang et al.   ACCOUNTS OF CHEMICAL RESEARCH

On-the-fly active learning of interpretable Bayesian force fields for atomistic rare events

(2020) Jonathan Vandermause et al.   npj Computational Materials

Graph theory approach to determine configurations of multidentate and high coverage adsorbates for heterogeneous catalysis

(2020) Siddharth Deshpande et al.   npj Computational Materials

Committee neural network potentials control generalization errors and enable active learning

(2020) Christoph Schran et al.   JOURNAL OF CHEMICAL PHYSICS

Uncertainty quantification in molecular simulations with dropout neural network potentials

(2020) Mingjian Wen et al.   npj Computational Materials

Fast and Accurate Uncertainty Estimation in Chemical Machine Learning

(2019) Félix Musil et al.   Journal of Chemical Theory and Computation

Automatic Prediction of Surface Phase Diagrams Using Ab Initio Grand Canonical Monte Carlo

(2019) Robert B. Wexler et al.   Journal of Physical Chemistry C

Active learning of uniformly accurate interatomic potentials for materials simulation

(2019) Linfeng Zhang et al.   PHYSICAL REVIEW MATERIALS

Adsorption and Diffusion of H Atoms on β-PtO2 Surface: The Role of Nuclear Quantum Effects

(2019) Yong Yang et al.   Journal of Physical Chemistry C

Identifying the general trend of activity of non-stoichiometric metal oxide phases for CO oxidation on Pd(111)

(2019) Ziyun Wang et al.   Science China-Chemistry

Lattice Convolutional Neural Network Modeling of Adsorbate Coverage Effects

(2019) Jonathan Lym et al.   Journal of Physical Chemistry C

Embedded Atom Neural Network Potentials: Efficient and Accurate Machine Learning with a Physically Inspired Representation

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

Examination of the key issues in microkinetics: CO oxidation on Rh(1 1 1)

(2019) Chenxi Guo et al.   JOURNAL OF CATALYSIS

Quantitative Studies of the Coverage Effects on Microkinetic Simulations for NO Oxidation on Pt(111)

(2019) Yunxuan Ding et al.   Journal of Physical Chemistry C

Amorphous Surface PdOX and Its Activity toward Methane Combustion

(2019) Rhys J. Bunting et al.   ACS Catalysis

De novo exploration and self-guided learning of potential-energy surfaces

(2019) Noam Bernstein et al.   npj Computational Materials

Simulations of the Oxidation and Degradation of Platinum Electrocatalysts

(2019) Björn Kirchhoff et al.   Small

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

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

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

Addressing uncertainty in atomistic machine learning

(2017) Andrew A. Peterson et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Observing the oxidation of platinum

(2017) Matthijs A. van Spronsen et al.   Nature Communications

Atomistic Adsorption of Oxygen and Hydrogen on Platinum Catalysts by Hybrid Grand Canonical Monte Carlo/Reactive Molecular Dynamics

(2016) Lili Gai et al.   Journal of Physical Chemistry C

Surface Buckling and Subsurface Oxygen: Atomistic Insights into the Surface Oxidation of Pt(111)

(2015) Donato Fantauzzi et al.   CHEMPHYSCHEM

A genetic algorithm for first principles global structure optimization of supported nano structures

(2014) Lasse B. Vilhelmsen et al.   JOURNAL OF CHEMICAL PHYSICS

A Density Functional Study of Oxygen Adatoms on a Step-Doubled Platinum Surface

(2014) Takafumi Ogawa et al.   Journal of Physical Chemistry C

Different Reactivity of the Various Platinum Oxides and Chemisorbed Oxygen in CO Oxidation on Pt(111)

(2014) Daniel Miller et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Development of a ReaxFF potential for Pt–O systems describing the energetics and dynamics of Pt-oxide formation

(2014) Donato Fantauzzi et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Determining in situ phases of a nanoparticle catalyst via grand canonical Monte Carlo simulations with the ReaxFF potential

(2013) Thomas P. Senftle et al.   CATALYSIS COMMUNICATIONS

Surface Chemistry of Late Transition Metal Oxides

(2013) Jason F. Weaver   CHEMICAL REVIEWS

Development of a ReaxFF potential for Pd/O and application to palladium oxide formation

(2013) Thomas P. Senftle et al.   JOURNAL OF CHEMICAL PHYSICS

Adsorption and Diffusion of Oxygen Atoms on a Pt(211) Stepped Surface

(2013) Takafumi Ogawa et al.   Journal of Physical Chemistry C

Thermodynamics and Hysteresis of Oxide Formation and Removal on Platinum (111) Surfaces

(2012) Edward F. Holby et al.   Journal of Physical Chemistry C

Formation of Nanometer-Sized Surface Platinum Oxide Clusters on a Stepped Pt(557) Single Crystal Surface Induced by Oxygen: A High-Pressure STM and Ambient-Pressure XPS Study

(2012) Zhongwei Zhu et al.   NANO LETTERS

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

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

Performance of Cluster Expansions of Coverage-Dependent Adsorption of Atomic Oxygen on Pt(111)

(2011) David J. Schmidt et al.   Journal of Chemical Theory and Computation

In Situ Oxidation Study of Pt(110) and Its Interaction with CO

(2011) Derek R. Butcher et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Bulk structures of PtO and PtO2from density functional calculations

(2011) Ricardo K. Nomiyama et al.   PHYSICAL REVIEW B

Oxidation of stepped Pt(111) studied by x-ray photoelectron spectroscopy and density functional theory

(2011) Jochen Bandlow et al.   PHYSICAL REVIEW B

Van der Waals density functionals applied to solids

(2011) Jiří Klimeš et al.   PHYSICAL REVIEW B

Oxidation of Pt(111) under Near-Ambient Conditions

(2011) D. J. Miller et al.   PHYSICAL REVIEW LETTERS

ReaxFF Grand Canonical Monte Carlo simulation of adsorption and dissociation of oxygen on platinum (111)

(2011) Paolo Valentini et al.   SURFACE SCIENCE

Visualization and analysis of atomistic simulation data with OVITO–the Open Visualization Tool

(2009) Alexander Stukowski   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

Density functional theory study of the initial oxidation of the Pt(111) surface

(2009) Jeffery M. Hawkins et al.   PHYSICAL REVIEW B

Efficient Implementation of a van der Waals Density Functional: Application to Double-Wall Carbon Nanotubes

(2009) Guillermo Román-Pérez et al.   PHYSICAL REVIEW LETTERS

CUR matrix decompositions for improved data analysis

(2009) Michael W. Mahoney et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Thermodynamics of Environment-Dependent Oxygen Chemisorption on Pt(111)

(2008) Rachel B. Getman et al.   Journal of Physical Chemistry C

Platinum-group and noble metals under oxidizing conditions

(2008) N Seriani et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Oxidation of platinum surfaces and reaction with carbon monoxide

(2008) Wei-Xue Li   JOURNAL OF PHYSICS-CONDENSED MATTER

STM study of high-coverage structures of atomic oxygen on Pt(111): p(2×1) and Pt oxide chain structures

(2008) Sunil P. Devarajan et al.   SURFACE SCIENCE