Constructing first-principles phase diagrams of amorphous LixSi using machine-learning-assisted sampling with an evolutionary algorithm

Bypassing the Kohn-Sham equations with machine learning

(2017) Felix Brockherde et al.   Nature Communications

Rational Design of a Water-Storable Hierarchical Architecture Decorated with Amorphous Barium Oxide and Nickel Nanoparticles as a Solid Oxide Fuel Cell Anode with Excellent Sulfur Tolerance

(2017) Yufei Song et al.   Advanced Science

An implementation of artificial neural-network potentials for atomistic materials simulations: Performance for TiO 2

(2016) Nongnuch Artrith et al.   COMPUTATIONAL MATERIALS SCIENCE

Comparing molecules and solids across structural and alchemical space

(2016) Sandip De et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Machine Learning Energies of 2 Million Elpasolite(ABC2D6)Crystals

(2016) Felix A. Faber et al.   PHYSICAL REVIEW LETTERS

How van der Waals interactions determine the unique properties of water

(2016) Tobias Morawietz et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Elucidating the Nature of the Active Phase in Copper/Ceria Catalysts for CO Oxidation

(2016) Joseph S. Elias et al.   ACS Catalysis

Computational understanding of Li-ion batteries

(2016) Alexander Urban et al.   npj Computational Materials

Grand canonical molecular dynamics simulations of Cu–Au nanoalloys in thermal equilibrium using reactive ANN potentials

(2015) Nongnuch Artrith et al.   COMPUTATIONAL MATERIALS SCIENCE

Fourier series of atomic radial distribution functions: A molecular fingerprint for machine learning models of quantum chemical properties

(2015) O. Anatole von Lilienfeld et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Gaussian approximation potentials: A brief tutorial introduction

(2015) Albert P. Bartók et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Crystal structure representations for machine learning models of formation energies

(2015) Felix Faber et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Atomistic Observation of the Lithiation and Delithiation Behaviors of Silicon Nanowires Using Reactive Molecular Dynamics Simulations

(2015) Hyun Jung et al.   Journal of Physical Chemistry C

Nanoscale Imaging of Fundamental Li Battery Chemistry: Solid-Electrolyte Interphase Formation and Preferential Growth of Lithium Metal Nanoclusters

(2015) Robert L. Sacci et al.   NANO LETTERS

Water reduction by a p-GaInP2 photoelectrode stabilized by an amorphous TiO2 coating and a molecular cobalt catalyst

(2015) Jing Gu et al.   NATURE MATERIALS

Stress effects on the initial lithiation of crystalline silicon nanowires: reactive molecular dynamics simulations using ReaxFF

(2015) Alireza Ostadhossein et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Interatomic potentials for ionic systems with density functional accuracy based on charge densities obtained by a neural network

(2015) S. Alireza Ghasemi et al.   PHYSICAL REVIEW B

Amorphous FeOOH Oxygen Evolution Reaction Catalyst for Photoelectrochemical Water Splitting

(2014) William D. Chemelewski et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Theory of Structural Transformation in Lithiated Amorphous Silicon

(2014) Ekin D. Cubuk et al.   NANO LETTERS

Understanding the Composition and Activity of Electrocatalytic Nanoalloys in Aqueous Solvents: A Combination of DFT and Accurate Neural Network Potentials

(2014) Nongnuch Artrith et al.   NANO LETTERS

How to represent crystal structures for machine learning: Towards fast prediction of electronic properties

(2014) K. T. Schütt et al.   PHYSICAL REVIEW B

Hydrogen evolution from a copper(I) oxide photocathode coated with an amorphous molybdenum sulphide catalyst

(2014) Carlos G. Morales-Guio et al.   Nature Communications

Low-Temperature Micro-Solid Oxide Fuel Cells with Partially Amorphous La0.6Sr0.4CoO3-δCathodes

(2014) Anna Evans et al.   Advanced Energy Materials

25th Anniversary Article: Understanding the Lithiation of Silicon and Other Alloying Anodes for Lithium-Ion Batteries

(2013) Matthew T. McDowell et al.   ADVANCED MATERIALS

Metrics for measuring distances in configuration spaces

(2013) Ali Sadeghi et al.   JOURNAL OF CHEMICAL PHYSICS

Morphological Evolution of Si Nanowires upon Lithiation: A First-Principles Multiscale Model

(2013) Ekin D. Cubuk et al.   NANO LETTERS

Publisher’s Note: On representing chemical environments [Phys. Rev. B87, 184115 (2013)]

(2013) Albert P. Bartók et al.   PHYSICAL REVIEW B

Silicon-Based Nanomaterials for Lithium-Ion Batteries: A Review

(2013) Xin Su et al.   Advanced Energy Materials

Silicon nanowires for Li-based battery anodes: a review

(2013) Mihai Robert Zamfir et al.   Journal of Materials Chemistry A

Commentary: The Materials Project: A materials genome approach to accelerating materials innovation

(2013) Anubhav Jain et al.   APL Materials

Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis

(2012) Shyue Ping Ong et al.   COMPUTATIONAL MATERIALS SCIENCE

Perspective on density functional theory

(2012) Kieron Burke   JOURNAL OF CHEMICAL PHYSICS

First Principles Simulations of the Electrochemical Lithiation and Delithiation of Faceted Crystalline Silicon

(2012) Maria K. Y. Chan et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Neural network potentials for metals and oxides - First applications to copper clusters at zinc oxide

(2012) Nongnuch Artrith et al.   PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

High-dimensional neural network potentials for metal surfaces: A prototype study for copper

(2012) Nongnuch Artrith et al.   PHYSICAL REVIEW B

Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning

(2012) Matthias Rupp et al.   PHYSICAL REVIEW LETTERS

A high-throughput infrastructure for density functional theory calculations

(2011) Anubhav Jain et al.   COMPUTATIONAL MATERIALS SCIENCE

Atom-centered symmetry functions for constructing high-dimensional neural network potentials

(2011) Jörg Behler   JOURNAL OF CHEMICAL PHYSICS

Structure and Properties of Li−Si Alloys: A First-Principles Study

(2011) Hyunwoo Kim et al.   Journal of Physical Chemistry C

The First-Cycle Electrochemical Lithiation of Crystalline Ge: Dopant and Orientation Dependence and Comparison with Si

(2011) Maria K. Y. Chan et al.   Journal of Physical Chemistry Letters

First principles studies of silicon as a negative electrode material for lithium-ion batteries

(2010) V. L. Chevrier et al.   CANADIAN JOURNAL OF PHYSICS

First principles study of Li–Si crystalline phases: Charge transfer, electronic structure, and lattice vibrations

(2010) V.L. Chevrier et al.   JOURNAL OF ALLOYS AND COMPOUNDS

First principles study of lithium insertion in bulk silicon

(2010) Wenhui Wan et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

First Principles Studies of Disordered Lithiated Silicon

(2010) V. L. Chevrier et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

Gaussian Approximation Potentials: The Accuracy of Quantum Mechanics, without the Electrons

(2010) Albert P. Bartók et al.   PHYSICAL REVIEW LETTERS

First Principles Model of Amorphous Silicon Lithiation

(2009) V. L. Chevrier et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY