A highly efficient and informative method to identify ion transport networks in fast ion conductors

High-throughput screening platform for solid electrolytes combining hierarchical ion-transport prediction algorithms

(2020) Bing He et al.   Scientific Data

CAVD, towards better characterization of void space for ionic transport analysis

(2020) Bing He et al.   Scientific Data

A combined theoretical approach for identifying battery materials: Al3+ mobility in oxides

(2019) Tina Nestler et al.   CHEMISTRY OF MATERIALS

SoftBV – a software tool for screening the materials genome of inorganic fast ion conductors

(2019) Haomin Chen et al.   Acta Crystallographica Section B-Structural Science Crystal Engineering and Materials

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

(2019) Nebil A. Katcho et al.   JOURNAL OF APPLIED CRYSTALLOGRAPHY

Ab initio phase stability and electronic conductivity of the doped-Li4Ti5O12 anode for Li-ion batteries

(2019) Ping-chun Tsai et al.   ACTA MATERIALIA

Stable Lithium Ion Conducting Thiophosphate Solid Electrolytes Lix(PS4)yXz (X = Cl, Br, I)

(2019) Rayavarapu Prasada Rao et al.   CHEMISTRY OF MATERIALS

Correlated Migration Invokes Higher Na + ‐Ion Conductivity in NaSICON‐Type Solid Electrolytes

(2019) Zhizhen Zhang et al.   Advanced Energy Materials

30 Years of Lithium-Ion Batteries

(2018) Matthew Li et al.   ADVANCED MATERIALS

Rotational motion of polyanion versus volume effect associated with ionic conductivity of several solid electrolytes

(2018) Qian Zhao et al.   RARE METALS

Evaluation of magnesium ion migration in inorganic oxides by the bond valence site energy method

(2018) Yu Nishitani et al.   SOLID STATE IONICS

Crystallochemical tools in the search for cathode materials of rechargeable Na-ion batteries and analysis of their transport properties

(2018) Stanislav S. Fedotov et al.   SOLID STATE IONICS

Statistical variances of diffusional properties from ab initio molecular dynamics simulations

(2018) Xingfeng He et al.   npj Computational Materials

High-throughput search for potential potassium ion conductors: A combination of geometrical-topological and density functional theory approaches

(2018) R.A. Eremin et al.   SOLID STATE IONICS

The atomic simulation environment—a Python library for working with atoms

(2017) Ask Hjorth Larsen et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

First-principles insight into the structural fundamental of super ionic conducting in NASICON M Ti 2 (PO 4 ) 3 ( M = Li, Na) materials for rechargeable batteries

(2017) Xia Lu et al.   Nano Energy

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

(2017) Haomin Chen et al.   IUCrJ

An efficient algorithm for finding the minimum energy path for cation migration in ionic materials

(2016) Ziqin Rong et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2015) John Christopher Bachman et al.   CHEMICAL REVIEWS

Materials Design Rules for Multivalent Ion Mobility in Intercalation Structures

(2015) Ziqin Rong et al.   CHEMISTRY OF MATERIALS

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

Integrated study of first principles calculations and experimental measurements for Li-ionic conductivity in Al-doped solid-state LiGe 2 (PO 4 ) 3 electrolyte

(2015) Joonhee Kang et al.   JOURNAL OF POWER SOURCES

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

Applied Topological Analysis of Crystal Structures with the Program Package ToposPro

(2014) Vladislav A. Blatov et al.   CRYSTAL GROWTH & DESIGN

Progress and prospective of solid-state lithium batteries

(2013) Kazunori Takada   ACTA MATERIALIA

Insights into structural stability and Li superionic conductivity of Li10GeP2S12 from first-principles calculations

(2013) C.H. Hu et al.   CHEMICAL PHYSICS LETTERS

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

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

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

Phase stability, electrochemical stability and ionic conductivity of the Li10±1MP2X12(M = Ge, Si, Sn, Al or P, and X = O, S or Se) family of superionic conductors

(2012) Shyue Ping Ong et al.   Energy & Environmental Science

Structural requirements for fast lithium ion migration in Li10GeP2S12

(2012) Stefan Adams et al.   JOURNAL OF MATERIALS CHEMISTRY

Direct Calculation of Li-Ion Transport in the Solid Electrolyte Interphase

(2012) Siqi Shi et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

First Principles Study of the Li10GeP2S12 Lithium Super Ionic Conductor Material

(2011) Yifei Mo et al.   CHEMISTRY OF MATERIALS

Algorithms and tools for high-throughput geometry-based analysis of crystalline porous materials

(2011) Thomas F. Willems et al.   MICROPOROUS AND MESOPOROUS MATERIALS

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

Structure validation in chemical crystallography

(2009) Anthony L. Spek   ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY

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

(2009) Ian David Brown   CHEMICAL REVIEWS

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

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