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

First-Principles Calculations of Lithium-Ion Migration at a Coherent Grain Boundary in a Cathode Material, LiCoO2

(2012) Hiroki Moriwake et al.   ADVANCED MATERIALS

One-dimensional stringlike cooperative migration of lithium ions in an ultrafast ionic conductor

(2012) M. Xu et al.   APPLIED 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

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

Cooperative Mechanism for the Diffusion of Li+ Ions in LiMgSO4F

(2012) Mathieu Salanne et al.   Journal of Physical Chemistry C

LIBSVM

(2012) Chih-Chung Chang et al.   ACM Transactions on Intelligent Systems and Technology

First Principles Study of the Li10GeP2S12 Lithium Super Ionic Conductor Material

(2011) Yifei Mo et al.   CHEMISTRY OF MATERIALS

Evaluation of Tavorite-Structured Cathode Materials for Lithium-Ion Batteries Using High-Throughput Computing

(2011) Tim Mueller et al.   CHEMISTRY OF MATERIALS

Novel mixed polyanions lithium-ion battery cathode materials predicted by high-throughput ab initio computations

(2011) Geoffroy Hautier et al.   JOURNAL OF MATERIALS CHEMISTRY

Li Ion Diffusion Mechanisms in LiFePO4: An ab Initio Molecular Dynamics Study

(2011) Jianjun Yang et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Grouping of structures for cluster expansion of multicomponent systems with controlled accuracy

(2011) Atsuto Seko et al.   PHYSICAL REVIEW B

Fast-ionic conductivity of Li+in LiBH4

(2011) Tamio Ikeshoji et al.   PHYSICAL REVIEW B

Data Mined Ionic Substitutions for the Discovery of New Compounds

(2010) Geoffroy Hautier et al.   INORGANIC CHEMISTRY

Crystal structure and phase transitions of the lithium ionic conductor Li3PS4

(2010) Kenji Homma et al.   SOLID STATE IONICS

Lithium Insertion and Transport in the TiO2−B Anode Material: A Computational Study

(2009) Corinne Arrouvel et al.   CHEMISTRY OF MATERIALS

A first principles investigation of lithium intercalation in TiO2-B

(2009) Dwi Panduwinata et al.   JOURNAL OF MATERIALS CHEMISTRY

First-principles approach to chemical diffusion of lithium atoms in a graphite intercalation compound

(2008) Kazuaki Toyoura et al.   PHYSICAL REVIEW B