High-throughput computational design of cathode coatings for Li-ion batteries

Lithium-Ion Cathode/Coating Pairs for Transition Metal Containment

(2016) David H. Snydacker et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

First principles study on electrochemical and chemical stability of solid electrolyte–electrode interfaces in all-solid-state Li-ion batteries

(2016) Yizhou Zhu et al.   Journal of Materials Chemistry A

Origin of Outstanding Stability in the Lithium Solid Electrolyte Materials: Insights from Thermodynamic Analyses Based on First-Principles Calculations

(2015) Yizhou Zhu et al.   ACS Applied Materials & Interfaces

First-Principles Studies on Cation Dopants and Electrolyte|Cathode Interphases for Lithium Garnets

(2015) Lincoln J. Miara et al.   CHEMISTRY OF MATERIALS

Spinel compounds as multivalent battery cathodes: a systematic evaluation based on ab initio calculations

(2015) Miao Liu et al.   Energy & Environmental Science

van der Waals Interactions in Layered Lithium Cobalt Oxides

(2015) Muratahan Aykol et al.   Journal of Physical Chemistry C

Aluminum Borate Coating on High-Voltage Cathodes for Li-Ion Batteries

(2015) Candace S. Seu et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

Surface Structure and High-Voltage Charge/Discharge Characteristics of Al-Oxide Coated LiNi1/3Co1/3Mn1/3O2 Cathodes

(2015) A. Yano et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

Relating voltage and thermal safety in Li-ion battery cathodes: a high-throughput computational study

(2015) Anubhav Jain et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Surface phase diagram and stability of (001) and (111)LiMn2O4spinel oxides

(2015) Soo Kim et al.   PHYSICAL REVIEW B

Reaction thermochemistry of metal sulfides with GGA andGGA+Ucalculations

(2015) Yang Yu et al.   PHYSICAL REVIEW B

Suppressing Manganese Dissolution from Lithium Manganese Oxide Spinel Cathodes with Single-Layer Graphene

(2015) Laila Jaber-Ansari et al.   Advanced Energy Materials

Lithium transport through lithium-ion battery cathode coatings

(2015) Shenzhen Xu et al.   Journal of Materials Chemistry A

The Open Quantum Materials Database (OQMD): assessing the accuracy of DFT formation energies

(2015) Scott Kirklin et al.   npj Computational Materials

Ultrathin Lithium-Ion Conducting Coatings for Increased Interfacial Stability in High Voltage Lithium-Ion Batteries

(2014) Joong Sun Park et al.   CHEMISTRY OF MATERIALS

High-throughput screening of high-capacity electrodes for hybrid Li-ion–Li–O2 cells

(2014) S. Kirklin et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Local environment dependentGGA+Umethod for accurate thermochemistry of transition metal compounds

(2014) Muratahan Aykol et al.   PHYSICAL REVIEW B

Thermodynamic Aspects of Cathode Coatings for Lithium-Ion Batteries

(2014) Muratahan Aykol et al.   Advanced Energy Materials

Data-Driven Review of Thermoelectric Materials: Performance and Resource Considerations

(2013) Michael W. Gaultois et al.   CHEMISTRY OF MATERIALS

Materials Design and Discovery with High-Throughput Density Functional Theory: The Open Quantum Materials Database (OQMD)

(2013) James E. Saal et al.   JOM

Effects of transition metal doping and surface treatment to improve the electrochemical performance of Li2MnO3

(2013) Soo Kim et al.   JOURNAL OF ELECTROCERAMICS

Lithium Transport in Amorphous Al2O3 and AlF3 for Discovery of Battery Coatings

(2013) Shiqiang Hao et al.   Journal of Physical Chemistry C

The high-throughput highway to computational materials design

(2013) Stefano Curtarolo et al.   NATURE MATERIALS

Approaching chemical accuracy with density functional calculations: Diatomic energy corrections

(2013) Scott Grindy et al.   PHYSICAL REVIEW B

Ranking the Stars: A Refined Pareto Approach to Computational Materials Design

(2013) Kurt Lejaeghere et al.   PHYSICAL REVIEW LETTERS

Commentary: The Materials Project: A materials genome approach to accelerating materials innovation

(2013) Anubhav Jain et al.   APL Materials

Electrical energy storage for transportation—approaching the limits of, and going beyond, lithium-ion batteries

(2012) Michael M. Thackeray et al.   Energy & Environmental Science

Surface modifications of Li-ion battery electrodes with various ultrathin amphoteric oxide coatings for enhanced cycleability

(2012) Jianqing Zhao et al.   JOURNAL OF SOLID STATE ELECTROCHEMISTRY

A Truncated Manganese Spinel Cathode for Excellent Power and Lifetime in Lithium-Ion Batteries

(2012) Joo-Seong Kim et al.   NANO LETTERS

Prediction of solid-aqueous equilibria: Scheme to combine first-principles calculations of solids with experimental aqueous states

(2012) Kristin A. Persson et al.   PHYSICAL REVIEW B

High-Throughput Computational Screening of New Li-Ion Battery Anode Materials

(2012) Scott Kirklin et al.   Advanced Energy Materials

Unexpected Improved Performance of ALD Coated LiCoO2/Graphite Li-Ion Batteries

(2012) Yoon Seok Jung et al.   Advanced Energy Materials

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

(2011) Geoffroy Hautier 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 battery materials with core–shell nanostructures

(2011) Liwei Su et al.   Nanoscale

Formation enthalpies by mixing GGA and GGA+Ucalculations

(2011) Anubhav Jain et al.   PHYSICAL REVIEW B

Role of surface coating on cathode materials for lithium-ion batteries

(2010) Zonghai Chen et al.   JOURNAL OF MATERIALS CHEMISTRY

RankAggreg, an R package for weighted rank aggregation

(2009) Vasyl Pihur et al.   BMC BIOINFORMATICS

Enhanced Stability of LiCoO[sub 2] Cathodes in Lithium-Ion Batteries Using Surface Modification by Atomic Layer Deposition

(2009) Yoon Seok Jung et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

The weighted sum method for multi-objective optimization: new insights

(2009) R. Timothy Marler et al.   STRUCTURAL AND MULTIDISCIPLINARY OPTIMIZATION

Free Energies for Acid Attack Reactions of Lithium Cobaltate

(2008) R. Benedek et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY