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

Phase stability of chromium based compensated ferrimagnets with inverse Heusler structure

(2013) Markus Meinert et al.   JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS

Formation energies of group I and II metal oxides using random phase approximation

(2013) Jun Yan et al.   PHYSICAL REVIEW B

Approaching chemical accuracy with density functional calculations: Diatomic energy corrections

(2013) Scott Grindy et al.   PHYSICAL REVIEW B

Density functional calculations of the enthalpies of formation of rare-earth orthophosphates

(2012) J. R. Rustad   AMERICAN MINERALOGIST

Carbonophosphates: A New Family of Cathode Materials for Li-Ion Batteries Identified Computationally

(2012) Hailong Chen et al.   CHEMISTRY OF MATERIALS

AFLOWLIB.ORG: A distributed materials properties repository from high-throughput ab initio calculations

(2012) Stefano Curtarolo et al.   COMPUTATIONAL MATERIALS SCIENCE

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

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

New cubic perovskites for one- and two-photon water splitting using the computational materials repository

(2012) Ivano E. Castelli et al.   Energy & Environmental Science

From the computer to the laboratory: materials discovery and design using first-principles calculations

(2012) Geoffroy Hautier et al.   JOURNAL OF MATERIALS SCIENCE

Synthesis, Computed Stability, and Crystal Structure of a New Family of Inorganic Compounds: Carbonophosphates

(2012) Hailong Chen et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

A Computational Investigation of Li9M3(P2O7)3(PO4)2(M = V, Mo) as Cathodes for Li Ion Batteries

(2012) Anubhav Jain et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

A search model for topological insulators with high-throughput robustness descriptors

(2012) Kesong Yang et al.   NATURE MATERIALS

In silico screening of carbon-capture materials

(2012) Li-Chiang Lin et al.   NATURE MATERIALS

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

Identification of Potential Photovoltaic Absorbers Based on First-Principles Spectroscopic Screening of Materials

(2012) Liping Yu et al.   PHYSICAL REVIEW LETTERS

Genetic-Algorithm Discovery of a Direct-Gap and Optically Allowed Superstructure from Indirect-Gap Si and Ge Semiconductors

(2012) Mayeul d’Avezac et al.   PHYSICAL REVIEW LETTERS

CatApp: A Web Application for Surface Chemistry and Heterogeneous Catalysis

(2011) Jens S. Hummelshøj et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Computational screening of perovskite metal oxides for optimal solar light capture

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

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

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

The Harvard Clean Energy Project: Large-Scale Computational Screening and Design of Organic Photovoltaics on the World Community Grid

(2011) Johannes Hachmann et al.   Journal of Physical Chemistry Letters

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

Alloy Negative Electrodes for High Energy Density Metal-Ion Cells

(2011) Tuan T. Tran et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

Screening for high-performance piezoelectrics using high-throughput density functional theory

(2011) Rickard Armiento et al.   PHYSICAL REVIEW B

Formation enthalpies by mixing GGA and GGA+Ucalculations

(2011) Anubhav Jain et al.   PHYSICAL REVIEW B

Van der Waals density functionals applied to solids

(2011) Jiří Klimeš et al.   PHYSICAL REVIEW B

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

(2011) Wahyu Setyawan et al.   ACS Combinatorial Science

Assessing the Thermoelectric Properties of Sintered Compounds via High-ThroughputAb-InitioCalculations

(2011) Shidong Wang et al.   Physical Review X

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

(2010) Geoffroy Hautier et al.   CHEMISTRY OF MATERIALS

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

Efficient Band Gap Prediction for Solids

(2010) M. K. Y. Chan et al.   PHYSICAL REVIEW LETTERS

Accurate Band Gaps of Semiconductors and Insulators with a Semilocal Exchange-Correlation Potential

(2009) Fabien Tran et al.   PHYSICAL REVIEW LETTERS

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

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

Data mining and accelerated electronic structure theory as a tool in the search for new functional materials

(2008) C. Ortiz et al.   COMPUTATIONAL MATERIALS SCIENCE

Crystal structure prediction from first principles

(2008) Scott M. Woodley et al.   NATURE MATERIALS

Semiconductor thermochemistry in density functional calculations

(2008) Stephan Lany   PHYSICAL REVIEW B