Improved Capacity Retention for LiVO2by Cr Substitution

Accuracy of density functional theory in predicting formation energies of ternary oxides from binary oxides and its implication on phase stability

(2012) Geoffroy Hautier et al.   PHYSICAL REVIEW B

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

Formation enthalpies by mixing GGA and GGA+Ucalculations

(2011) Anubhav Jain et al.   PHYSICAL REVIEW B

High-throughput electronic band structure calculations: Challenges and tools

(2010) Wahyu Setyawan et al.   COMPUTATIONAL MATERIALS SCIENCE

Thermal stabilities of delithiated olivine MPO4 (M=Fe, Mn) cathodes investigated using first principles calculations

(2010) Shyue Ping Ong et al.   ELECTROCHEMISTRY COMMUNICATIONS

Data Mined Ionic Substitutions for the Discovery of New Compounds

(2010) Geoffroy Hautier et al.   INORGANIC CHEMISTRY

Electrochemical intercalation activity of layered NaCrO2 vs. LiCrO2

(2009) Shinichi Komaba et al.   ELECTROCHEMISTRY COMMUNICATIONS

Thermal instability of Olivine-type LiMnPO4 cathodes

(2009) Guoying Chen et al.   JOURNAL OF POWER SOURCES

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