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

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

(2011) Geoffroy Hautier et al.   CHEMISTRY OF MATERIALS

A high-throughput infrastructure for density functional theory calculations

(2011) Anubhav Jain et al.   COMPUTATIONAL MATERIALS SCIENCE

Synthesis and Electrochemical Properties of Monoclinic LiMnBO[sub 3] as a Li Intercalation Material

(2011) Jae Chul Kim et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

MRS volume 37 issue 2 Cover and Back matter

(2011)   MRS BULLETIN

Formation enthalpies by mixing GGA and GGA+Ucalculations

(2011) Anubhav Jain et al.   PHYSICAL REVIEW B

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

(2010) Geoffroy Hautier et al.   CHEMISTRY OF MATERIALS

Positive Electrode Materials for Li-Ion and Li-Batteries†

(2010) Brian L. Ellis et al.   CHEMISTRY OF MATERIALS

Iron and Manganese Pyrophosphates as Cathodes for Lithium-Ion Batteries

(2010) Hui Zhou et al.   CHEMISTRY OF MATERIALS

Data Mined Ionic Substitutions for the Discovery of New Compounds

(2010) Geoffroy Hautier et al.   INORGANIC CHEMISTRY

New Lithium Iron Pyrophosphate as 3.5 V Class Cathode Material for Lithium Ion Battery

(2010) Shin-ichi Nishimura et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

(2009) Corinne Arrouvel et al.   CHEMISTRY OF MATERIALS

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

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

Li−Fe−P−O2 Phase Diagram from First Principles Calculations

(2008) Shyue Ping Ong et al.   CHEMISTRY OF MATERIALS

Algorithm for generating derivative structures

(2008) Gus L. W. Hart et al.   PHYSICAL REVIEW B