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

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

(2011) Tim Mueller et al.   CHEMISTRY OF MATERIALS

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

Computational screening of perovskite metal oxides for optimal solar light capture

(2011) Ivano E. Castelli et al.   Energy & Environmental Science

First-Principles Study of Lattice Dynamics and Thermodynamics of TiO2Polymorphs

(2011) Zhi-Gang Mei et al.   INORGANIC CHEMISTRY

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

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

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

Computationally driven experimental discovery of the CeIr4In compound

(2011) D. J. Fredeman et al.   PHYSICAL REVIEW B

Formation enthalpies by mixing GGA and GGA+Ucalculations

(2011) Anubhav Jain et al.   PHYSICAL REVIEW B

First-principles study of the oxygen evolution reaction of lithium peroxide in the lithium-air battery

(2011) Yifei Mo et al.   PHYSICAL REVIEW B

Relativity and the Lead-Acid Battery

(2011) Rajeev Ahuja et al.   PHYSICAL REVIEW LETTERS

High-Throughput Combinatorial Database of Electronic Band Structures for Inorganic Scintillator Materials

(2011) Wahyu Setyawan et al.   ACS Combinatorial Science

Trends in Stability of Perovskite Oxides

(2010) Federico Calle-Vallejo et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Ab initio screening of metal sorbents for elemental mercury capture in syngas streams

(2010) Anubhav Jain et al.   CHEMICAL ENGINEERING SCIENCE

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

(2010) Geoffroy Hautier et al.   CHEMISTRY OF MATERIALS

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

Structure prediction and targeted synthesis: A new NanN2 diazenide crystalline structure

(2010) Xiuwen Zhang et al.   JOURNAL OF CHEMICAL PHYSICS

CO2 capture properties of alkaline earth metal oxides and hydroxides: A combined density functional theory and lattice phonon dynamics study

(2010) Yuhua Duan et al.   JOURNAL OF CHEMICAL PHYSICS

CO2 capture properties of M–C–O–H (M=Li, Na, K) systems: A combined density functional theory and lattice phonon dynamics study

(2010) Yuhua Duan et al.   JOURNAL OF SOLID STATE CHEMISTRY

Hybrid density functional calculations of redox potentials and formation energies of transition metal compounds

(2010) V. L. Chevrier et al.   PHYSICAL REVIEW B

New Superconducting and Semiconducting Fe-B Compounds Predicted with anAb InitioEvolutionary Search

(2010) A. N. Kolmogorov et al.   PHYSICAL REVIEW LETTERS

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

The New Face of Rhodium Alloys: Revealing Ordered Structures from First Principles

(2009) Ohad Levy et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

First-principles determination of crystal structures, phase stability, and reaction thermodynamics in the Li-Mg-Al-H hydrogen storage system

(2009) A. R. Akbarzadeh et al.   PHYSICAL REVIEW B

Implementing and testing the AM05 spin density functional

(2009) Ann E. Mattsson et al.   PHYSICAL REVIEW B

First-principles thermodynamic framework for the evaluation of thermochemicalH2O- orCO2-splitting materials

(2009) B. Meredig et al.   PHYSICAL REVIEW B

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

Emergent reduction of electronic state dimensionality in dense ordered Li-Be alloys

(2008) Ji Feng et al.   NATURE

Algorithm for generating derivative structures

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

Thermodynamic stabilities of ternary metal borides: Anab initioguide for synthesizing layered superconductors

(2008) Aleksey N. Kolmogorov et al.   PHYSICAL REVIEW B

Semiconductor thermochemistry in density functional calculations

(2008) Stephan Lany   PHYSICAL REVIEW B