Dependence of a cooling rate on structural and vibrational properties of amorphous silicon: A neural network potential-based molecular dynamics study

High-dimensional neural network potentials for solvation: The case of protonated water clusters in helium

(2018) Christoph Schran et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2018) Nongnuch Artrith et al.   JOURNAL OF CHEMICAL PHYSICS

Comparison of permutationally invariant polynomials, neural networks, and Gaussian approximation potentials in representing water interactions through many-body expansions

(2018) Thuong T. Nguyen et al.   JOURNAL OF CHEMICAL PHYSICS

Guest Editorial: Special Topic on Data-Enabled Theoretical Chemistry

(2018) Matthias Rupp et al.   JOURNAL OF CHEMICAL PHYSICS

Nearly defect-free dynamical models of disordered solids: The case of amorphous silicon

(2018) Raymond Atta-Fynn et al.   JOURNAL OF CHEMICAL PHYSICS

Realistic Atomistic Structure of Amorphous Silicon from Machine-Learning-Driven Molecular Dynamics

(2018) Volker L. Deringer et al.   Journal of Physical Chemistry Letters

On-the-Fly Machine Learning of Atomic Potential in Density Functional Theory Structure Optimization

(2018) T. L. Jacobsen et al.   PHYSICAL REVIEW LETTERS

Microstructure- and concentration-dependence of lithium diffusion in the silicon anode: Kinetic Monte Carlo simulations and complex network analysis

(2018) Cheng Chang et al.   APPLIED PHYSICS LETTERS

Generation of amorphous Si structurally compatible with experimental samples through the quenching process: A systematic molecular dynamics simulation study

(2018) Iván Santos et al.   JOURNAL OF NON-CRYSTALLINE SOLIDS

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

(2017) Wenwen Li et al.   JOURNAL OF CHEMICAL PHYSICS

Cu Diffusion in Amorphous Ta2O5 Studied with a Simplified Neural Network Potential

(2017) Wenwen Li et al.   JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN

Optimal atomic structure of amorphous silicon obtained from density functional theory calculations

(2017) Andreas Pedersen et al.   NEW JOURNAL OF PHYSICS

Addressing uncertainty in atomistic machine learning

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

Machine learning molecular dynamics for the simulation of infrared spectra

(2017) Michael Gastegger et al.   Chemical Science

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

Dependence of short and intermediate-range order on preparation in experimental and modeled pure a-Si

(2016) E. Holmström et al.   JOURNAL OF NON-CRYSTALLINE SOLIDS

Machine Learning for Quantum Mechanical Properties of Atoms in Molecules

(2015) Matthias Rupp et al.   Journal of Physical Chemistry Letters

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

(2015) Atsuto Seko et al.   PHYSICAL REVIEW B

Molecular Dynamics with On-the-Fly Machine Learning of Quantum-Mechanical Forces

(2015) Zhenwei Li et al.   PHYSICAL REVIEW LETTERS

Adaptive machine learning framework to accelerateab initiomolecular dynamics

(2014) Venkatesh Botu et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

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

Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning

(2012) Matthias Rupp et al.   PHYSICAL REVIEW LETTERS

Structural, elastic, vibrational and electronic properties of amorphous Al2O3fromab initiocalculations

(2011) Sergio Davis et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

The configurational energy gap between amorphous and crystalline silicon

(2011) F. Kail et al.   Physica Status Solidi-Rapid Research Letters

Silicon: the gulf between crystalline and amorphous

(2011) D. A. Drabold   Physica Status Solidi-Rapid Research Letters

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

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

Thin-Film Transistors

(2009) Robert A. Street   ADVANCED MATERIALS

Real-Time NMR Investigations of Structural Changes in Silicon Electrodes for Lithium-Ion Batteries

(2009) Baris Key et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Crystalline-Amorphous Core−Shell Silicon Nanowires for High Capacity and High Current Battery Electrodes

(2008) Li-Feng Cui et al.   NANO LETTERS