An investigation of the structural properties of Li and Na fast ion conductors using high-throughput bond-valence calculations and machine learning

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

(2017) Natalia Kireeva et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Bond softness sensitive bond-valence parameters for crystal structure plausibility tests

(2017) Haomin Chen et al.   IUCrJ

Sodium Ion Diffusion in Nasicon (Na3Zr2Si2PO12) Solid Electrolytes: Effects of Excess Sodium

(2016) Heetaek Park et al.   ACS Applied Materials & Interfaces

Data-Driven First-Principles Methods for the Study and Design of Alkali Superionic Conductors

(2016) Zhi Deng et al.   CHEMISTRY OF MATERIALS

Origins of Bistability and Na Ion Mobility Difference in P2- and O3-Na2/3Fe2/3Mn1/3O2Cathode Polymorphs

(2016) Nebil A. Katcho et al.   Advanced Energy Materials

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

(2016) Zhi Deng et al.   NPG Asia Materials

Computational predictions of energy materials using density functional theory

(2016) Anubhav Jain et al.   Nature Reviews Materials

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

(2015) John Christopher Bachman et al.   CHEMICAL REVIEWS

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

(2015) Xiaohui Qu et al.   COMPUTATIONAL MATERIALS SCIENCE

Efficient automatic screening for Li ion conductive inorganic oxides with bond valence pathway models and percolation algorithm

(2015) Masanobu Nakayama et al.   JAPANESE JOURNAL OF APPLIED PHYSICS

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

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

Accelerating Electrolyte Discovery for Energy Storage with High-Throughput Screening

(2015) Lei Cheng et al.   Journal of Physical Chemistry Letters

Towards high throughput screening of electrochemical stability of battery electrolytes

(2015) Oleg Borodin et al.   NANOTECHNOLOGY

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

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

High-throughput design and optimization of fast lithium ion conductors by the combination of bond-valence method and density functional theory

(2015) Ruijuan Xiao et al.   Scientific Reports

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

(2014) Venkataraman Thangadurai et al.   CHEMICAL SOCIETY REVIEWS

Screening possible solid electrolytes by calculating the conduction pathways using Bond Valence method

(2014) Jian Gao et al.   Science China-Physics Mechanics & Astronomy

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

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

3DBVSMAPPER: a program for automatically generating bond-valence sum landscapes

(2012) Matthew Sale et al.   JOURNAL OF APPLIED CRYSTALLOGRAPHY

From the computer to the laboratory: materials discovery and design using first-principles calculations

(2012) Geoffroy Hautier et al.   JOURNAL OF MATERIALS SCIENCE

A hybrid computational–experimental approach for automated crystal structure solution

(2012) Bryce Meredig et al.   NATURE MATERIALS

Screening of the alkali-metal ion containing materials from the Inorganic Crystal Structure Database (ICSD) for high ionic conductivity pathways using the bond valence method

(2012) Max Avdeev et al.   SOLID STATE IONICS

High-Throughput Computational Screening of New Li-Ion Battery Anode Materials

(2012) Scott Kirklin et al.   Advanced Energy Materials

Phosphates as Lithium-Ion Battery Cathodes: An Evaluation Based on High-Throughputab InitioCalculations

(2011) Geoffroy Hautier et al.   CHEMISTRY OF MATERIALS

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

(2011) Gerbrand Ceder   MRS BULLETIN

A lithium superionic conductor

(2011) Noriaki Kamaya et al.   NATURE MATERIALS

High power lithium ion battery materials by computational design

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

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

(2009) Ian David Brown   CHEMICAL REVIEWS

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

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

Advanced materials for sodium-beta alumina batteries: Status, challenges and perspectives

(2009) Xiaochuan Lu et al.   JOURNAL OF POWER SOURCES

Li6PS5X: A Class of Crystalline Li-Rich Solids With an Unusually High Li+ Mobility

(2007) Hans-Jörg Deiseroth et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION