An accurate machine-learning calculator for optimization of Li-ion battery cathodes

PiNN: A Python Library for Building Atomic Neural Networks of Molecules and Materials

(2020) Yunqi Shao et al.   Journal of Chemical Information and Modeling

Performance and Cost Assessment of Machine Learning Interatomic Potentials

(2020) Yunxing Zuo et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Performance Metrics Required of Next-Generation Batteries to Electrify Commercial Aircraft

(2020) Alexander Bills et al.   ACS Energy Letters

Unsupervised machine learning in atomistic simulations, between predictions and understanding

(2019) Michele Ceriotti   JOURNAL OF CHEMICAL PHYSICS

Uncertainty quantification of DFT-predicted finite temperature thermodynamic properties within the Debye model

(2019) Pin-Wen Guan 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

Updating the Structure and Electrochemistry of LixNiO2 for 0 ≤ x ≤ 1

(2018) Hongyang Li et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

Electronic Structure and Comparative Properties of LiNixMnyCozO2 Cathode Materials

(2017) Hong Sun et al.   Journal of Physical Chemistry C

Performance Metrics Required of Next-Generation Batteries to Make a Practical Electric Semi Truck

(2017) Shashank Sripad et al.   ACS Energy Letters

Amp : A modular approach to machine learning in atomistic simulations

(2016) Alireza Khorshidi et al.   COMPUTER PHYSICS COMMUNICATIONS

Perspective: Machine learning potentials for atomistic simulations

(2016) Jörg Behler   JOURNAL OF CHEMICAL PHYSICS

Unraveling the Origin of Instability in Ni-Rich LiNi1–2xCoxMnxO2 (NCM) Cathode Materials

(2016) Chaoping Liang et al.   Journal of Physical Chemistry C

A comparative study of structural changes in lithium nickel cobalt manganese oxide as a function of Ni content during delithiation process

(2016) Kyoungmin Min et al.   JOURNAL OF POWER SOURCES

Review—Recent Advances and Remaining Challenges for Lithium Ion Battery Cathodes

(2016) Florian Schipper et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

The Development and Future of Lithium Ion Batteries

(2016) George E. Blomgren   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

Identifying systematic DFT errors in catalytic reactions

(2015) Rune Christensen et al.   Catalysis Science & Technology

Density functionals for surface science: Exchange-correlation model development with Bayesian error estimation

(2012) Jess Wellendorff et al.   PHYSICAL REVIEW B

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

(2011) Jörg Behler   JOURNAL OF CHEMICAL PHYSICS

Communications: Elementary oxygen electrode reactions in the aprotic Li-air battery

(2010) J. S. Hummelshøj et al.   JOURNAL OF CHEMICAL PHYSICS

Electronic structure calculations with GPAW: a real-space implementation of the projector augmented-wave method

(2010) J Enkovaara et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Changes in the crystal and electronic structure of LiCoO2 and LiNiO2 upon Li intercalation and de-intercalation

(2009) Sonja Laubach et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS