A density functional theory parameterised neural network model of zirconia

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

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

(2016) Nongnuch Artrith et al.   COMPUTATIONAL MATERIALS SCIENCE

Amp : A modular approach to machine learning in atomistic simulations

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Neural network and ReaxFF comparison for Au properties

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Constructing high-dimensional neural network potentials: A tutorial review

(2015) Jörg Behler   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

A comprehensive DFT investigation of bulk and low-index surfaces of ZrO2polymorphs

(2014) Chiara Ricca et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Representing potential energy surfaces by high-dimensional neural network potentials

(2014) J Behler   JOURNAL OF PHYSICS-CONDENSED MATTER

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

Strain effects on oxygen transport in tetragonal zirconium dioxide

(2013) Xian-Ming Bai et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

(2013) Anubhav Jain et al.   APL Materials

Perspective on density functional theory

(2012) Kieron Burke   JOURNAL OF CHEMICAL PHYSICS

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

(2012) Nongnuch Artrith et al.   PHYSICAL REVIEW B

Formation and migration of oxygen and zirconium vacancies in cubic zirconia and zirconium oxysulfide

(2012) Oleksandr I. Malyi et al.   SOLID STATE IONICS

Hydrogen-enhanced degradation and oxide effects in zirconium alloys for nuclear applications

(2011) Andrzej Zieliński et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

High-dimensional neural-network potentials for multicomponent systems: Applications to zinc oxide

(2011) Nongnuch Artrith et al.   PHYSICAL REVIEW B

Charge-optimized many-body potential for the hafnium/hafnium oxide system

(2010) Tzu-Ray Shan et al.   PHYSICAL REVIEW B

The effect of dopants on the dielectric constant of HfO[sub 2] and ZrO[sub 2] from first principles

(2008) Dominik Fischer et al.   APPLIED PHYSICS LETTERS

Stabilized zirconia as a structural ceramic: An overview☆

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