First-principles study of iron oxyfluorides and lithiation of FeOF

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

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

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

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

(2011) Tim Mueller et al.   CHEMISTRY OF MATERIALS

VESTA 3for three-dimensional visualization of crystal, volumetric and morphology data

(2011) Koichi Momma et al.   JOURNAL OF APPLIED CRYSTALLOGRAPHY

Structural properties and electrochemistry of α-LiFeO2

(2011) A.E. Abdel-Ghany et al.   JOURNAL OF POWER SOURCES

Challenges for Na-ion Negative Electrodes

(2011) V. L. Chevrier et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

Fe valence determination and Li elemental distribution in lithiated FeO0.7F1.3/C nanocomposite battery materials by electron energy loss spectroscopy (EELS)

(2011) F. Cosandey et al.   MICRON

Formation enthalpies by mixing GGA and GGA+Ucalculations

(2011) Anubhav Jain et al.   PHYSICAL REVIEW B

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

(2010) Shyue Ping Ong et al.   ELECTROCHEMISTRY COMMUNICATIONS

The Role of Surface and Interface Energy on Phase Stability of Nanosized Insertion Compounds

(2009) Marnix Wagemaker et al.   ADVANCED MATERIALS

First Principles Study of the Li–Bi–F Phase Diagram and Bismuth Fluoride Conversion Reactions with Lithium

(2009) Robert E. Doe et al.   ELECTROCHEMICAL AND SOLID STATE LETTERS

First Principles Model of Amorphous Silicon Lithiation

(2009) V. L. Chevrier et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

Iron Oxyfluorides as High Capacity Cathode Materials for Lithium Batteries

(2009) N. Pereira et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

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

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

First-Principles Investigation of the Li−Fe−F Phase Diagram and Equilibrium and Nonequilibrium Conversion Reactions of Iron Fluorides with Lithium

(2008) Robert E. Doe et al.   CHEMISTRY OF MATERIALS

Algorithm for generating derivative structures

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