Data-Driven Materials Exploration for Li-ion Conductive Ceramics by Exhaustive and Informatics-Aided Computations

A general representation scheme for crystalline solids based on Voronoi-tessellation real feature values and atomic property data

(2018) Randy Jalem et al.   SCIENCE AND TECHNOLOGY OF ADVANCED MATERIALS

Bayesian-Driven First-Principles Calculations for Accelerating Exploration of Fast Ion Conductors for Rechargeable Battery Application

(2018) Randy Jalem et al.   Scientific Reports

Research Update: Ca doping effect on the Li-ion conductivity in NASICON-type solid electrolyte LiZr2(PO4)3: A first-principles molecular dynamics study

(2018) Yusuke Noda et al.   APL Materials

Holistic computational structure screening of more than 12 000 candidates for solid lithium-ion conductor materials

(2017) Austin D. Sendek et al.   Energy & Environmental Science

Review—Practical Challenges Hindering the Development of Solid State Li Ion Batteries

(2017) Kian Kerman et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

Lithium battery chemistries enabled by solid-state electrolytes

(2017) Arumugam Manthiram et al.   Nature Reviews Materials

First-Principles Investigation of the Na+ Ion Transport Property in Oxyfluorinated Titanium(IV) Phosphate Na3Ti2P2O10F

(2016) Randy Jalem et al.   Journal of Physical Chemistry C

Density functional studies of olivine-type LiFePO 4 and NaFePO 4 as positive electrode materials for rechargeable lithium and sodium ion batteries

(2016) Masanobu Nakayama et al.   SOLID STATE IONICS

The pursuit of solid-state electrolytes for lithium batteries: from comprehensive insight to emerging horizons

(2016) Renjie Chen et al.   Materials Horizons

Inorganic Solid-State Electrolytes for Lithium Batteries: Mechanisms and Properties Governing Ion Conduction

(2015) John Christopher Bachman et al.   CHEMICAL REVIEWS

Materials Cartography: Representing and Mining Materials Space Using Structural and Electronic Fingerprints

(2015) Olexandr Isayev et al.   CHEMISTRY OF MATERIALS

Interface Stability in Solid-State Batteries

(2015) William D. Richards et al.   CHEMISTRY OF MATERIALS

Spinel compounds as multivalent battery cathodes: a systematic evaluation based on ab initio calculations

(2015) Miao Liu et al.   Energy & Environmental Science

Informatics-Aided Density Functional Theory Study on the Li Ion Transport of Tavorite-Type LiMTO4F (M3+–T5+, M2+–T6+)

(2015) Randy Jalem et al.   Journal of Chemical Information and Modeling

Insights into the Lithium-Ion Conduction Mechanism of Garnet-Type Cubic Li5La3Ta2O12 by ab-Initio Calculations

(2015) Randy Jalem et al.   Journal of Physical Chemistry C

Understanding Oxygen-Vacancy Migration in the Fluorite Oxide CeO2: An Ab Initio Study of Impurity-Anion Migration

(2015) Annalena R. Genreith-Schriever et al.   Journal of Physical Chemistry C

Design principles for solid-state lithium superionic conductors

(2015) Yan Wang et al.   NATURE MATERIALS

Prediction of Low-Thermal-Conductivity Compounds with First-Principles Anharmonic Lattice-Dynamics Calculations and Bayesian Optimization

(2015) Atsuto Seko et al.   PHYSICAL REVIEW LETTERS

Proposed definition of crystal substructure and substructural similarity

(2014) Lusann Yang et al.   PHYSICAL REVIEW B

Machine learning with systematic density-functional theory calculations: Application to melting temperatures of single- and binary-component solids

(2014) Atsuto Seko et al.   PHYSICAL REVIEW B

How to represent crystal structures for machine learning: Towards fast prediction of electronic properties

(2014) K. T. Schütt et al.   PHYSICAL REVIEW B

Concerted Migration Mechanism in the Li Ion Dynamics of Garnet-Type Li7La3Zr2O12

(2013) Randy Jalem et al.   CHEMISTRY OF MATERIALS

Accelerated Materials Design of Lithium Superionic Conductors Based on First-Principles Calculations and Machine Learning Algorithms

(2013) Koji Fujimura et al.   Advanced Energy Materials

An efficient rule-based screening approach for discovering fast lithium ion conductors using density functional theory and artificial neural networks

(2013) Randy Jalem et al.   Journal of Materials Chemistry A

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

(2013) Anubhav Jain et al.   APL Materials

Multivariate Method-Assisted Ab Initio Study of Olivine-Type LiMXO4 (Main Group M2+–X5+ and M3+–X4+) Compositions as Potential Solid Electrolytes

(2012) Randy Jalem et al.   CHEMISTRY OF MATERIALS

First-principles density functional calculation of electrochemical stability of fast Li ion conducting garnet-type oxides

(2012) Masanobu Nakayama et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A concerted migration mechanism of mixed oxide ion and electron conduction in reduced ceria studied by first-principles density functional theory

(2012) Masanobu Nakayama et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning

(2012) Matthias Rupp et al.   PHYSICAL REVIEW LETTERS

Opportunities and challenges for first-principles materials design and applications to Li battery materials

(2011) Gerbrand Ceder   MRS BULLETIN

High power lithium ion battery materials by computational design

(2011) Stefan Adams et al.   PHYSICA STATUS SOLIDI A-APPLICATIONS AND MATERIALS SCIENCE

Formation enthalpies by mixing GGA and GGA+Ucalculations

(2011) Anubhav Jain et al.   PHYSICAL REVIEW B

Data Mined Ionic Substitutions for the Discovery of New Compounds

(2010) Geoffroy Hautier et al.   INORGANIC CHEMISTRY

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

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

Ionic conductivity of lithium in spinel-type Li4/3Ti5/3O4–LiMg1/2Ti3/2O4 solid-solution system

(2010) Hiromasa Shiiba et al.   SOLID STATE IONICS

Recent Developments in the Methods and Applications of the Bond Valence Model

(2009) Ian David Brown   CHEMICAL REVIEWS

Transport pathways for mobile ions in disordered solids from the analysis of energy-scaled bond-valence mismatch landscapes

(2009) Stefan Adams et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Bayesian approach to cluster expansions

(2009) Tim Mueller et al.   PHYSICAL REVIEW B

VESTA: a three-dimensional visualization system for electronic and structural analysis

(2008) Koichi Momma et al.   JOURNAL OF APPLIED CRYSTALLOGRAPHY

Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces

(2008) John P. Perdew et al.   PHYSICAL REVIEW LETTERS

Pathways for ion transport in nanostructured BaF2:CaF2

(2008) S ADAMS   SOLID STATE IONICS