Study of Li atom diffusion in amorphous Li3PO4 with neural network potential

Self-Diffusion of Surface Defects at Copper–Water Interfaces

(2017) Suresh Kondati Natarajan et al.   Journal of Physical Chemistry C

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

(2016) Nongnuch Artrith et al.   COMPUTATIONAL MATERIALS SCIENCE

Perspective: Machine learning potentials for atomistic simulations

(2016) Jörg Behler   JOURNAL OF CHEMICAL PHYSICS

First-principles calculations on structure and properties of amorphous Li 5 P 4 O 8 N 3 (LiPON)

(2016) Sabrina Sicolo et al.   JOURNAL OF POWER SOURCES

Lithium diffusion coefficient in amorphous lithium phosphate thin films measured by secondary ion mass spectroscopy with isotope exchange methods

(2016) Naoaki Kuwata et al.   SOLID STATE IONICS

Computational studies of solid-state alkali conduction in rechargeable alkali-ion batteries

(2016) Zhi Deng et al.   NPG Asia Materials

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

Constructing high-dimensional neural network potentials: A tutorial review

(2015) Jörg Behler   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Stability and migration of small copper clusters in amorphous dielectrics

(2015) David M. Guzman et al.   JOURNAL OF APPLIED PHYSICS

Estimating Error in Diffusion Coefficients Derived from Molecular Dynamics Simulations

(2015) Gaurav Pranami et al.   Journal of Chemical Theory and Computation

Structural and Mechanistic Insights into Fast Lithium-Ion Conduction in Li4SiO4–Li3PO4 Solid Electrolytes

(2015) Yue Deng et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Atomic origin of ultrafast resistance switching in nanoscale electrometallization cells

(2015) Nicolas Onofrio et al.   NATURE MATERIALS

Representing the potential-energy surface of protonated water clusters by high-dimensional neural network potentials

(2015) Suresh Kondati Natarajan et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

First-principles interatomic potentials for ten elemental metals via compressed sensing

(2015) Atsuto Seko et al.   PHYSICAL REVIEW B

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

Sparse representation for a potential energy surface

(2014) Atsuto Seko et al.   PHYSICAL REVIEW B

Unlocking the Potential of Cation-Disordered Oxides for Rechargeable Lithium Batteries

(2014) J. Lee et al.   SCIENCE

Lithium Transport in Amorphous Al2O3 and AlF3 for Discovery of Battery Coatings

(2013) Shiqiang Hao et al.   Journal of Physical Chemistry C

A neural network potential-energy surface for the water dimer based on environment-dependent atomic energies and charges

(2012) Tobias Morawietz et al.   JOURNAL OF CHEMICAL PHYSICS

Construction of high-dimensional neural network potentials using environment-dependent atom pairs

(2012) K. V. Jovan Jose et al.   JOURNAL OF CHEMICAL PHYSICS

Diffusion of Lithium in Bulk Amorphous Silicon: A Theoretical Study

(2012) Georgios A. Tritsaris et al.   Journal of Physical Chemistry C

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

Neural network interatomic potential for the phase change material GeTe

(2012) Gabriele C. Sosso et al.   PHYSICAL REVIEW B

Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning

(2012) Matthias Rupp et al.   PHYSICAL REVIEW LETTERS

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

(2011) Jörg Behler   JOURNAL OF CHEMICAL PHYSICS

The Mixing Mechanism during Lithiation of Si Negative Electrode in Li-Ion Batteries: An Ab Initio Molecular Dynamics Study

(2011) Priya Johari et al.   NANO LETTERS

Nucleation mechanism for the direct graphite-to-diamond phase transition

(2011) Rustam Z. Khaliullin et al.   NATURE MATERIALS

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

(2011) Nongnuch Artrith et al.   PHYSICAL REVIEW B

Characterization of Thin-Film Lithium Batteries with Stable Thin-Film Li[sub 3]PO[sub 4] Solid Electrolytes Fabricated by ArF Excimer Laser Deposition

(2010) Naoaki Kuwata et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

Ab initioquality neural-network potential for sodium

(2010) Hagai Eshet et al.   PHYSICAL REVIEW B

First-principles study of LiPON and related solid electrolytes

(2010) Yaojun A. Du et al.   PHYSICAL REVIEW B

Graphite-diamond phase coexistence study employing a neural-network mapping of theab initiopotential energy surface

(2010) Rustam Z. Khaliullin et al.   PHYSICAL REVIEW B

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

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

Development of generalized potential-energy surfaces using many-body expansions, neural networks, and moiety energy approximations

(2009) M. Malshe et al.   JOURNAL OF CHEMICAL PHYSICS

Simultaneous fitting of a potential-energy surface and its corresponding force fields using feedforward neural networks

(2009) A. Pukrittayakamee et al.   JOURNAL OF CHEMICAL PHYSICS

Parametrization of analytic interatomic potential functions using neural networks

(2008) M. Malshe et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2008) Jörg Behler et al.   PHYSICAL REVIEW LETTERS

Issue and challenges facing rechargeable thin film lithium batteries

(2007) Arun Patil et al.   MATERIALS RESEARCH BULLETIN