4.7 Article

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

Related references

Note: Only part of the references are listed.
Article Materials Science, Multidisciplinary

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

Shyue Ping Ong et al.

COMPUTATIONAL MATERIALS SCIENCE (2013)

Article Materials Science, Multidisciplinary

Phase stability of chromium based compensated ferrimagnets with inverse Heusler structure

Markus Meinert et al.

JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS (2013)

Article Materials Science, Multidisciplinary

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

Jun Yan et al.

PHYSICAL REVIEW B (2013)

Article Materials Science, Multidisciplinary

Approaching chemical accuracy with density functional calculations: Diatomic energy corrections

Scott Grindy et al.

PHYSICAL REVIEW B (2013)

Article Geochemistry & Geophysics

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

James R. Rustad

AMERICAN MINERALOGIST (2012)

Article Chemistry, Multidisciplinary

CatApp: A Web Application for Surface Chemistry and Heterogeneous Catalysis

Jens S. Hummelshoj et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2012)

Article Materials Science, Multidisciplinary

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

Stefano Curtarolo et al.

COMPUTATIONAL MATERIALS SCIENCE (2012)

Article Chemistry, Multidisciplinary

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

Ivano E. Castelli et al.

ENERGY & ENVIRONMENTAL SCIENCE (2012)

Article Chemistry, Multidisciplinary

Computational screening of perovskite metal oxides for optimal solar light capture

Ivano E. Castelli et al.

ENERGY & ENVIRONMENTAL SCIENCE (2012)

Article Materials Science, Multidisciplinary

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

Geoffroy Hautier et al.

JOURNAL OF MATERIALS SCIENCE (2012)

Article Chemistry, Multidisciplinary

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

Hailong Chen et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2012)

Article Electrochemistry

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

Anubhav Jain et al.

JOURNAL OF THE ELECTROCHEMICAL SOCIETY (2012)

Article Chemistry, Physical

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

Kesong Yang et al.

NATURE MATERIALS (2012)

Article Chemistry, Physical

In silico screening of carbon-capture materials

Li-Chiang Lin et al.

NATURE MATERIALS (2012)

Article Chemistry, Inorganic & Nuclear

Data Mined Ionic Substitutions for the Discovery of New Compounds

Geoffroy Hautier et al.

INORGANIC CHEMISTRY (2011)

Article Chemistry, Physical

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

Geoffroy Hautier et al.

JOURNAL OF MATERIALS CHEMISTRY (2011)

Article Electrochemistry

Synthesis and Electrochemical Properties of Monoclinic LiMnBO3 as a Li Intercalation Material

Jae Chul Kim et al.

JOURNAL OF THE ELECTROCHEMICAL SOCIETY (2011)

Article Electrochemistry

Alloy Negative Electrodes for High Energy Density Metal-Ion Cells

Tuan T. Tran et al.

JOURNAL OF THE ELECTROCHEMICAL SOCIETY (2011)

Article Materials Science, Multidisciplinary

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

Rickard Armiento et al.

PHYSICAL REVIEW B (2011)

Article Materials Science, Multidisciplinary

Formation enthalpies by mixing GGA and GGA plus U calculations

Anubhav Jain et al.

PHYSICAL REVIEW B (2011)

Article Materials Science, Multidisciplinary

Van der Waals density functionals applied to solids

Jiri Klimes et al.

PHYSICAL REVIEW B (2011)

Article Chemistry, Applied

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

Wahyu Setyawan et al.

ACS COMBINATORIAL SCIENCE (2011)

Article Chemistry, Physical

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

Geoffroy Hautier et al.

CHEMISTRY OF MATERIALS (2010)

Article Physics, Multidisciplinary

Efficient Band Gap Prediction for Solids

M. K. Y. Chan et al.

PHYSICAL REVIEW LETTERS (2010)

Article Materials Science, Multidisciplinary

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

C. Ortiz et al.

COMPUTATIONAL MATERIALS SCIENCE (2009)

Article Physics, Multidisciplinary

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

Fabien Tran et al.

PHYSICAL REVIEW LETTERS (2009)

Article Chemistry, Physical

Li-Fe-P-O2 phase diagram from first principles calculations

Shyue Ping Ong et al.

CHEMISTRY OF MATERIALS (2008)

Review Chemistry, Physical

Crystal structure prediction from first principles

Scott M. Woodley et al.

NATURE MATERIALS (2008)

Article Materials Science, Multidisciplinary

Semiconductor thermochemistry in density functional calculations

Stephan Lany

PHYSICAL REVIEW B (2008)

Article Chemistry, Physical

Potential of binary lithium magnesium nitride for hydrogen storage applications

Jun Lu et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2007)

Article Materials Science, Multidisciplinary

Toward computational materials design: The impact of density functional theory on materials research

Jurgen Hafner et al.

MRS BULLETIN (2006)

Article Chemistry, Physical

Predicting crystal structure by merging data mining with quantum mechanics

Christopher C. Fischer et al.

NATURE MATERIALS (2006)

Article Chemistry, Physical

Crystal structure prediction using ab initio evolutionary techniques:: Principles and applications

Artem R. Oganov et al.

JOURNAL OF CHEMICAL PHYSICS (2006)

Article Chemistry, Physical

Identification of destabilized metal hydrides for hydrogen storage using first principles calculations

SV Alapati et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2006)

Article Materials Science, Multidisciplinary

Oxidation energies of transition metal oxides within the GGA+U framework

Lei Wang et al.

PHYSICAL REVIEW B (2006)

Article Physics, Multidisciplinary

Van der Waals density functional for layered structures -: art. no. 126402

H Rydberg et al.

PHYSICAL REVIEW LETTERS (2003)

Article Materials Science, Multidisciplinary

First-principles computation of material properties: the ABINIT software project

X Gonze et al.

COMPUTATIONAL MATERIALS SCIENCE (2002)

Article Chemistry, Multidisciplinary

New developments in the Inorganic Crystal Structure Database (ICSD): accessibility in support of materials research and design

A Belsky et al.

ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE (2002)

Review Physics, Multidisciplinary

Theoretical approaches to x-ray absorption fine structure

JJ Rehr et al.

REVIEWS OF MODERN PHYSICS (2000)