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

Rational design of new electrolyte materials for electrochemical double layer capacitors

(2016) Christoph Schütter et al.   JOURNAL OF POWER SOURCES

Machine-learning-assisted materials discovery using failed experiments

(2016) Paul Raccuglia et al.   NATURE

Interface Stability in Solid-State Batteries

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

The Electrolyte Genome project: A big data approach in battery materials discovery

(2015) Xiaohui Qu et al.   COMPUTATIONAL MATERIALS SCIENCE

Toward New Solvents for EDLCs: From Computational Screening to Electrochemical Validation

(2015) Christoph Schütter et al.   Journal of Physical Chemistry C

Attainable Gravimetric and Volumetric Energy Density of Li–S and Li Ion Battery Cells with Solid Separator-Protected Li Metal Anodes

(2015) Bryan D. McCloskey   Journal of Physical Chemistry Letters

Design principles for solid-state lithium superionic conductors

(2015) Yan Wang et al.   NATURE MATERIALS

Charting the known chemical space for non-aqueous lithium–air battery electrolyte solvents

(2015) Tamara Husch et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Structure–property relationships in lithium superionic conductors having a Li10GeP2S12-type structure

(2015) Satoshi Hori et al.   Acta Crystallographica Section B-Structural Science Crystal Engineering and Materials

Dependence of the Li-Ion Conductivity and Activation Energies on the Crystal Structure and Ionic Radii in Li6MLa2Ta2O12

(2014) Wolfgang G. Zeier et al.   ACS Applied Materials & Interfaces

On the origin of the significant difference in lithiation behavior between silicon and germanium

(2014) Chia-Yun Chou et al.   JOURNAL OF POWER SOURCES

Theory of Structural Transformation in Lithiated Amorphous Silicon

(2014) Ekin D. Cubuk et al.   NANO LETTERS

Combinatorial screening for new materials in unconstrained composition space with machine learning

(2014) B. Meredig et al.   PHYSICAL REVIEW B

Lithium Superionic Sulfide Cathode for All-Solid Lithium–Sulfur Batteries

(2013) Zhan Lin et al.   ACS Nano

First principles view on chemical compound space: Gaining rigorous atomistic control of molecular properties

(2013) O. Anatole von Lilienfeld   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Single-crystal X-ray structure analysis of the superionic conductor Li10GeP2S12

(2013) Alexander Kuhn et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

Structural, electronic and elastic properties of the new ternary alkali metal chalcogenides KLiX (X=S, Se and Te)

(2012) T. Seddik et al.   COMPUTATIONAL MATERIALS SCIENCE

Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis

(2012) Shyue Ping Ong et al.   COMPUTATIONAL MATERIALS SCIENCE

Superionic Conductivity in Lithium-Rich Anti-Perovskites

(2012) Yusheng Zhao et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Lithium-Ion Conducting Electrolyte Salts for Lithium Batteries

(2011) Vanchiappan Aravindan et al.   CHEMISTRY-A EUROPEAN JOURNAL

A lithium superionic conductor

(2011) Noriaki Kamaya et al.   NATURE MATERIALS

Li+ionic conductivities and diffusion mechanisms in Li-based imides and lithium amide

(2011) Wen Li et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Identifying the 'inorganic gene' for high-temperature piezoelectric perovskites through statistical learning

(2011) P. V. Balachandran et al.   PROCEEDINGS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES

Finding Nature’s Missing Ternary Oxide Compounds Using Machine Learning and Density Functional Theory

(2010) Geoffroy Hautier et al.   CHEMISTRY OF MATERIALS

Li+ ion conductivity and diffusion mechanism in α-Li3N and β-Li3N

(2010) Wen Li et al.   Energy & Environmental Science

Crystal Chemistry and Stability of “Li7La3Zr2O12” Garnet: A Fast Lithium-Ion Conductor

(2010) Charles A. Geiger et al.   INORGANIC CHEMISTRY

Lithium-ion conduction in complex hydrides LiAlH4 and Li3AlH6

(2010) H. Oguchi et al.   JOURNAL OF APPLIED PHYSICS

Efficient Band Gap Prediction for Solids

(2010) M. K. Y. Chan et al.   PHYSICAL REVIEW LETTERS

Crystal structure and phase transitions of the lithium ionic conductor Li3PS4

(2010) Kenji Homma et al.   SOLID STATE IONICS

Complex Hydrides with (BH4)−and (NH2)−Anions as New Lithium Fast-Ion Conductors

(2009) Motoaki Matsuo et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Li mobility in Li0.5−xNaxLa0.5TiO3 perovskites (0≤x≤0.5)Influence of structural and compositional parameters

(2009) R. Jimenez et al.   SOLID STATE IONICS

Determination of the diffusion coefficient of lithium ions in nano-Si

(2009) N. Ding et al.   SOLID STATE IONICS

Formation of Li+ superionic crystals from the Li2S–P2S5 melt-quenched glasses

(2008) Akitoshi Hayashi et al.   JOURNAL OF MATERIALS SCIENCE

Lithium Calcium Imide [Li2Ca(NH)2] for Hydrogen Storage: Structural and Thermodynamic Properties

(2008) S. Bhattacharya et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Substitution effect of ionic conductivity in lithium ion conductor, LI3INBR6−xCLx

(2008) Y. Tomita et al.   SOLID STATE IONICS

Migration maps of Li+ cations in oxygen-containing compounds

(2008) N ANUROVA et al.   SOLID STATE IONICS

Dense nanostructured solid electrolyte with high Li-ion conductivity by spark plasma sintering technique

(2007) Xiaoxiong Xu et al.   MATERIALS RESEARCH BULLETIN