Gaussian approximation potential modeling of lithium intercalation in carbon nanostructures

Atomistic Simulations of the Crystallization and Aging of GeTe Nanowires

(2017) S. Gabardi et al.   Journal of Physical Chemistry C

Investigating Sodium Storage Mechanisms in Tin Anodes: A Combined Pair Distribution Function Analysis, Density Functional Theory, and Solid-State NMR Approach

(2017) Joshua M. Stratford et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

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

Hybrid carbon based nanomaterials for electrochemical detection of biomolecules

(2017) Tomi Laurila et al.   PROGRESS IN MATERIALS SCIENCE

ANI-1: an extensible neural network potential with DFT accuracy at force field computational cost

(2017) J. S. Smith et al.   Chemical Science

A universal strategy for the creation of machine learning-based atomistic force fields

(2017) Tran Doan Huan et al.   npj Computational Materials

Neural network potential for Al-Mg-Si alloys

(2017) Ryo Kobayashi et al.   PHYSICAL REVIEW MATERIALS

Energy-free machine learning force field for aluminum

(2017) Ivan Kruglov et al.   Scientific Reports

Graphitization of amorphous carbons: A comparative study of interatomic potentials

(2016) Carla de Tomas et al.   CARBON

Materials’ Methods: NMR in Battery Research

(2016) Oliver Pecher et al.   CHEMISTRY OF MATERIALS

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

Moment Tensor Potentials: A Class of Systematically Improvable Interatomic Potentials

(2016) Alexander V. Shapeev   MULTISCALE MODELING & SIMULATION

Comparing molecules and solids across structural and alchemical space

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

Machine learning for quantum mechanics in a nutshell

(2015) Matthias Rupp   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Gaussian approximation potentials: A brief tutorial introduction

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

Reactive Force Field Study of Li/C Systems for Electrical Energy Storage

(2015) Muralikrishna Raju et al.   Journal of Chemical Theory and Computation

Heterogeneous Crystallization of the Phase Change Material GeTe via Atomistic Simulations

(2015) Gabriele C. Sosso et al.   Journal of Physical Chemistry C

Learning scheme to predict atomic forces and accelerate materials simulations

(2015) V. Botu et al.   PHYSICAL REVIEW B

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

Binding and Diffusion of Lithium in Graphite: Quantum Monte Carlo Benchmarks and Validation of van der Waals Density Functional Methods

(2014) P. Ganesh et al.   Journal of Chemical Theory and Computation

First-Principles Studies of Li Nucleation on Graphene

(2014) Mingjie Liu et al.   Journal of Physical Chemistry Letters

Accuracy and transferability of Gaussian approximation potential models for tungsten

(2014) Wojciech J. Szlachta et al.   PHYSICAL REVIEW B

Lithiation induced corrosive fracture in defective carbon nanotubes

(2013) Xu Huang et al.   APPLIED PHYSICS LETTERS

Self-weakening in lithiated graphene electrodes

(2013) Hui Yang et al.   CHEMICAL PHYSICS LETTERS

Lithium and sodium battery cathode materials: computational insights into voltage, diffusion and nanostructural properties

(2013) M. Saiful Islam et al.   CHEMICAL SOCIETY REVIEWS

Feasibility of Lithium Storage on Graphene and Its Derivatives

(2013) Yuanyue Liu et al.   Journal of Physical Chemistry Letters

Fast Crystallization of the Phase Change Compound GeTe by Large-Scale Molecular Dynamics Simulations

(2013) Gabriele C. Sosso et al.   Journal of Physical Chemistry Letters

Machine-learning approach for one- and two-body corrections to density functional theory: Applications to molecular and condensed water

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

On representing chemical environments

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

Scaling laws for van der Waals interactions in nanostructured materials

(2013) Vivekanand V. Gobre et al.   Nature Communications

Adsorption and Diffusion of Li on Pristine and Defective Graphene

(2012) Xiaofeng Fan et al.   ACS Applied Materials & Interfaces

First-Principles Study of Lithium Adsorption and Diffusion on Graphene with Point Defects

(2012) Liu-Jiang Zhou et al.   Journal of Physical Chemistry C

Bond order potentials for fracture, wear, and plasticity

(2012) Lars Pastewka et al.   MRS BULLETIN

Li Absorption and Intercalation in Single Layer Graphene and Few Layer Graphene by First Principles

(2012) Eunseok Lee et al.   NANO LETTERS

Neural network interatomic potential for the phase change material GeTe

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

Microscopic Origins of the Anomalous Melting Behavior of Sodium under High Pressure

(2012) Hagai Eshet et al.   PHYSICAL REVIEW LETTERS

Challenges in the development of advanced Li-ion batteries: a review

(2011) Vinodkumar Etacheri et al.   Energy & Environmental Science

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

Lithium Diffusion in Graphitic Carbon

(2010) Kristin Persson et al.   Journal of Physical Chemistry Letters

Nanoscale mapping of ion diffusion in a lithium-ion battery cathode

(2010) N. Balke et al.   Nature Nanotechnology

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

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

Lithium Storage in Carbon Nanostructures

(2009) Nitin A. Kaskhedikar et al.   ADVANCED MATERIALS

First principles computational materials design for energy storage materials in lithium ion batteries

(2009) Ying Shirley Meng et al.   Energy & Environmental Science

Self-assembly ofsp2-bonded carbon nanostructures from amorphous precursors

(2009) R. C. Powles et al.   PHYSICAL REVIEW B

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

Experimental visualization of lithium diffusion in Li x FePO4

(2008) Shin-ichi Nishimura et al.   NATURE MATERIALS

Describing bond-breaking processes by reactive potentials: Importance of an environment-dependent interaction range

(2008) Lars Pastewka et al.   PHYSICAL REVIEW B

First-principles approach to chemical diffusion of lithium atoms in a graphite intercalation compound

(2008) Kazuaki Toyoura et al.   PHYSICAL REVIEW B

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

(2008) Jörg Behler et al.   PHYSICAL REVIEW LETTERS