Materials space of solid-state electrolytes: unraveling chemical composition–structure–ionic conductivity relationships in garnet-type metal oxides using cheminformatics virtual screening approaches

High lithium ionic conductivity in the garnet-type oxide Li7−2x La3 Zr2−x Mo x O12 (x =0-0.3) ceramics by sol-gel method

(2017) Xiaoting Liu et al.   JOURNAL OF THE AMERICAN CERAMIC SOCIETY

Structural and Electrochemical Consequences of Al and Ga Cosubstitution in Li7La3Zr2O12 Solid Electrolytes

(2016) Daniel Rettenwander et al.   CHEMISTRY OF MATERIALS

Fast Li-Ion-Conducting Garnet-Related Li7–3xFexLa3Zr2O12 with Uncommon I4̅3d Structure

(2016) Reinhard Wagner et al.   CHEMISTRY OF MATERIALS

High-Throughput Machine-Learning-Driven Synthesis of Full-Heusler Compounds

(2016) Anton O. Oliynyk et al.   CHEMISTRY OF MATERIALS

Instability of the Ionic Conductor Li6BaLa2B2O12 (B = Nb, Ta): Barium Exsolution from the Garnet Network Leading to CO2 Capture

(2016) Cyrille Galven et al.   INORGANIC CHEMISTRY

Chemical Space Mapping and Structure–Activity Analysis of the ChEMBL Antiviral Compound Set

(2016) Kyrylo Klimenko et al.   Journal of Chemical Information and Modeling

Trust, but Verify II: A Practical Guide to Chemogenomics Data Curation

(2016) Denis Fourches et al.   Journal of Chemical Information and Modeling

Microstructural informatics for accelerating the discovery of processing–microstructure–property relationships

(2016) Olga Wodo et al.   MRS BULLETIN

Conformal, Nanoscale ZnO Surface Modification of Garnet-Based Solid-State Electrolyte for Lithium Metal Anodes

(2016) Chengwei Wang et al.   NANO LETTERS

Design of efficient molecular organic light-emitting diodes by a high-throughput virtual screening and experimental approach

(2016) Rafael Gómez-Bombarelli et al.   NATURE MATERIALS

Negating interfacial impedance in garnet-based solid-state Li metal batteries

(2016) Xiaogang Han et al.   NATURE MATERIALS

A search map for organic additives and solvents applicable in high-voltage rechargeable batteries

(2016) Min Sik Park et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Prediction of new halo-elpasolites

(2016) N. N. Kiselyova et al.   RUSSIAN JOURNAL OF INORGANIC CHEMISTRY

An Experimental and Computational Approach to the Development of ZnO Nanoparticles that are Safe by Design

(2016) Tu C. Le et al.   Small

Recent advances, and unresolved issues, in the application of computational modelling to the prediction of the biological effects of nanomaterials

(2016) David A. Winkler   TOXICOLOGY AND APPLIED PHARMACOLOGY

Machine learning exciton dynamics

(2016) Florian Häse et al.   Chemical Science

Computational studies of solid-state alkali conduction in rechargeable alkali-ion batteries

(2016) Zhi Deng et al.   NPG Asia Materials

Phase transition, lithium ion conductivity and structural stability of tin substituted lithium garnets

(2016) C. Deviannapoorani et al.   RSC Advances

Machine learning scheme for fast extraction of chemically interpretable interatomic potentials

(2016) Pavel E. Dolgirev et al.   AIP Advances

Perovskite solar cell powered electrochromic batteries for smart windows

(2016) Xinhui Xia et al.   Materials Horizons

A Bayesian approach to calibrating high-throughput virtual screening results and application to organic photovoltaic materials

(2016) Edward O. Pyzer-Knapp et al.   Materials Horizons

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

(2016) Renjie Chen et al.   Materials Horizons

A Statistical Learning Framework for Materials Science: Application to Elastic Moduli of k-nary Inorganic Polycrystalline Compounds

(2016) Maarten de Jong et al.   Scientific Reports

The Chemical Space Project

(2015) Jean-Louis Reymond   ACCOUNTS OF CHEMICAL RESEARCH

Learning from the Harvard Clean Energy Project: The Use of Neural Networks to Accelerate Materials Discovery

(2015) Edward O. Pyzer-Knapp et al.   ADVANCED FUNCTIONAL MATERIALS

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

Site Occupation of Ga and Al in Stabilized Cubic Li7–3(x+y)GaxAlyLa3Zr2O12 Garnets As Deduced from 27Al and 71Ga MAS NMR at Ultrahigh Magnetic Fields

(2015) Daniel Rettenwander et al.   CHEMISTRY OF MATERIALS

Effects of Gallium Doping in Garnet-Type Li7La3Zr2O12 Solid Electrolytes

(2015) Randy Jalem et al.   CHEMISTRY OF MATERIALS

How Consistent are Publicly Reported Cytotoxicity Data? Large-Scale Statistical Analysis of the Concordance of Public Independent Cytotoxicity Measurements

(2015) Isidro Cortés-Ciriano et al.   ChemMedChem

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

A Machine Learning-Based Design Representation Method for Designing Heterogeneous Microstructures

(2015) Hongyi Xu et al.   JOURNAL OF MECHANICAL DESIGN

Review—Solid Electrolytes in Rechargeable Electrochemical Cells

(2015) John B. Goodenough et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

Curation of chemogenomics data

(2015) Denis Fourches et al.   Nature Chemical Biology

Design principles for solid-state lithium superionic conductors

(2015) Yan Wang et al.   NATURE MATERIALS

Origin of the enhanced Li+ ionic conductivity in Gd+3 substituted Li5+2xLa3Nb2−xGdxO12 lithium conducting garnets

(2015) Mohamad M. Ahmad et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Defect chemistry and lithium transport in Li3OCl anti-perovskite superionic conductors

(2015) Ziheng Lu et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A Tale of Two Sites: On Defining the Carrier Concentration in Garnet-Based Ionic Conductors for Advanced Li Batteries

(2015) Travis Thompson et al.   Advanced Energy Materials

The Nanomaterial Data Curation Initiative: A collaborative approach to assessing, evaluating, and advancing the state of the field

(2015) Christine Ogilvie Hendren et al.   Beilstein Journal of Nanotechnology

Nanocuration workflows: Establishing best practices for identifying, inputting, and sharing data to inform decisions on nanomaterials

(2015) Christina M Powers et al.   Beilstein Journal of Nanotechnology

Towards computational design of zeolite catalysts for CO2 reduction

(2015) A. W. Thornton et al.   RSC Advances

Mapping Chemical Selection Pathways for Designing Multicomponent Alloys: an informatics framework for materials design

(2015) Srikant Srinivasan et al.   Scientific Reports

Materials Prediction via Classification Learning

(2015) Prasanna V. Balachandran et al.   Scientific Reports

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

From the Bottom Up - Flexible Solid State Electrochromic Devices

(2014) Jacob Jensen et al.   ADVANCED MATERIALS

Garnet-type solid-state fast Li ion conductors for Li batteries: critical review

(2014) Venkataraman Thangadurai et al.   CHEMICAL SOCIETY REVIEWS

Atmosphere Controlled Processing of Ga-Substituted Garnets for High Li-Ion Conductivity Ceramics

(2014) Carlos Bernuy-Lopez et al.   CHEMISTRY OF MATERIALS

Effect of V-doping on the structure and conductivity of garnet-type Li5La3Nb2O12

(2014) Wang Hay Kan et al.   IONICS

Probing enzyme-nanoparticle interactions using combinatorial gold nanoparticle libraries

(2014) Yanyan Liu et al.   Nano Research

Relationship between lithium content and ionic conductivity in the Li5+2xLa3Nb2−xScxO12 system

(2014) H. Nemori et al.   SOLID STATE IONICS

Modelling and Prediction of Bacterial Attachment to Polymers

(2013) V. C. Epa et al.   ADVANCED FUNCTIONAL MATERIALS

Fabrication of all-solid-state battery using Li 5 La 3 Ta 2 O 12 ceramic electrolyte

(2013) Masashi Kotobuki et al.   CERAMICS INTERNATIONAL

Informatics-aided bandgap engineering for solar materials

(2013) Partha Dey et al.   COMPUTATIONAL MATERIALS SCIENCE

Improvement of Quality in Publication of Experimental Thermophysical Property Data: Challenges, Assessment Tools, Global Implementation, and Online Support

(2013) Robert D. Chirico et al.   JOURNAL OF CHEMICAL AND ENGINEERING DATA

Lithium ion conduction in Li5La3Ta2O12 and Li7La3Ta2O13 garnet-type materials

(2013) C. R. Mariappan et al.   JOURNAL OF ELECTROCERAMICS

Low temperature synthesis of Li5La3Nb2O12 with cubic garnet-type structure by sol–gel process

(2013) Hongjian Peng et al.   JOURNAL OF SOL-GEL SCIENCE AND TECHNOLOGY

The high-throughput highway to computational materials design

(2013) Stefano Curtarolo et al.   NATURE MATERIALS

Structure and Li+ dynamics of Sb-doped Li7La3Zr2O12 fast lithium ion conductors

(2013) S. Ramakumar 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

The role of yttrium content in improving electrochemical performance of layered lithium-rich cathode materials for Li-ion batteries

(2013) Ning Li et al.   Journal of Materials Chemistry A

Can we predict the formability of perovskite oxynitrides from tolerance and octahedral factors?

(2013) Wenjie Li et al.   Journal of Materials Chemistry A

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

Effect of microstructure and surface impurity segregation on the electrical and electrochemical properties of dense Al-substituted Li7La3Zr2O12

(2013) Lei Cheng et al.   Journal of Materials Chemistry A

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

Effect of Ga incorporation on the structure and Li ion conductivity of La3Zr2Li7O12

(2012) M. A. Howard et al.   DALTON TRANSACTIONS

High Ionic Conductivity Lithium Garnet Oxides of Li7−xLa3Zr2−xTaxO12 Compositions

(2012) Yuxing Wang et al.   ELECTROCHEMICAL AND SOLID STATE LETTERS

Toward Navigating Chemical Space of Ionic Liquids: Prediction of Melting Points Using Generative Topographic Maps

(2012) Natalia Kireeva et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Information-Theoretic Approach for the Discovery of Design Rules for Crystal Chemistry

(2012) Chang Sun Kong et al.   Journal of Chemical Information and Modeling

Nonlinear dimensionality reduction and mapping of compound libraries for drug discovery

(2012) Michael Reutlinger et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Optimum lithium-ion conductivity in cubic Li7−xLa3Hf2−xTaxO12

(2012) Asha Gupta et al.   JOURNAL OF POWER SOURCES

The effect of 24c-site (A) cation substitution on the tetragonal–cubic phase transition in Li7−xLa3−xAxZr2O12 garnet-based ceramic electrolyte

(2012) Ezhiylmurugan Rangasamy et al.   JOURNAL OF POWER SOURCES

Synthesis and high Li-ion conductivity of Ga-stabilized cubic Li7La3Zr2O12

(2012) Jeff Wolfenstine et al.   MATERIALS CHEMISTRY AND PHYSICS

Sol–gel synthesis and lithium ion conduction properties of garnet-type Li6BaLa2Ta2O12

(2012) I. Kokal et al.   MATERIALS RESEARCH BULLETIN

Generative Topographic Mapping (GTM): Universal Tool for Data Visualization, Structure-Activity Modeling and Dataset Comparison

(2012) N. Kireeva et al.   Molecular Informatics

Statistical Analysis of Past Catalytic Data on Oxidative Methane Coupling for New Insights into the Composition of High-Performance Catalysts

(2011) Ulyana Zavyalova et al.   ChemCatChem

Electrolytes for solid-state lithium rechargeable batteries: recent advances and perspectives

(2011) Eliana Quartarone et al.   CHEMICAL SOCIETY REVIEWS

Soft-Chemistry of Garnet-Type Li5+xBaxLa3–xNb2O12(x= 0, 0.5, 1): Reversible H+↔ Li+Ion-Exchange Reaction and Their X-ray,7Li MAS NMR, IR, and AC Impedance Spectroscopy Characterization

(2011) Lina Truong et al.   CHEMISTRY OF MATERIALS

Effect of Y substitution for Nb in Li5La3Nb2O12 on Li ion conductivity of garnet-type solid electrolytes

(2011) Sumaletha Narayanan et al.   JOURNAL OF POWER SOURCES

Fast ionic conduction in cubic hafnium garnet Li7La3Hf2O12

(2010) Torsten Zaiß et al.   IONICS

Trust, But Verify: On the Importance of Chemical Structure Curation in Cheminformatics and QSAR Modeling Research

(2010) Denis Fourches et al.   Journal of Chemical Information and Modeling

All-Solid-State Lithium-Ion Microbatteries: A Review of Various Three-Dimensional Concepts

(2010) Jos F. M. Oudenhoven et al.   Advanced Energy Materials

Challenges for Rechargeable Li Batteries†

(2009) John B. Goodenough et al.   CHEMISTRY OF MATERIALS

Inorganic solid Li ion conductors: An overview

(2009) Philippe Knauth   SOLID STATE IONICS

Sol–gel synthesis and electrical properties of Li5La3Ta2O12 lithium ionic conductors

(2009) Y.X. Gao et al.   SOLID STATE IONICS

Effect of lithium ion content on the lithium ion conductivity of the garnet-like structure Li5+xBaLa2Ta2O11.5+0.5x (x = 0–2)

(2008) R. Murugan et al.   APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING

Synthesis and crystallographic studies of garnet-related lithium-ion conductors Li6CaLa2Ta2O12 and Li6BaLa2Ta2O12

(2008) Junji Awaka et al.   SOLID STATE IONICS

Lattice Parameter and Sintering Temperature Dependence of Bulk and Grain-Boundary Conduction of Garnet-like Solid Li-Electrolytes

(2007) Ramaswamy Murugan et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY