A map of the inorganic ternary metal nitrides

Redox-Mediated Stabilization in Zinc Molybdenum Nitrides

(2018) Elisabetta Arca et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Alloy Engineering of Topological Semimetal Phase Transition in MgTa2−xNbxN3

(2018) Huaqing Huang et al.   PHYSICAL REVIEW LETTERS

Fe-N system at high pressure reveals a compound featuring polymeric nitrogen chains

(2018) M. Bykov et al.   Nature Communications

Thermodynamic limit for synthesis of metastable inorganic materials

(2018) Muratahan Aykol et al.   Science Advances

Oxidation states and ionicity

(2018) Aron Walsh et al.   NATURE MATERIALS

High-Throughput Identification of Electrides from All Known Inorganic Materials

(2018) Lee A. Burton et al.   CHEMISTRY OF MATERIALS

Physical descriptor for the Gibbs energy of inorganic crystalline solids and temperature-dependent materials chemistry

(2018) Christopher J. Bartel et al.   Nature Communications

Mixed ternary transition metal nitrides: A comprehensive review of synthesis, electronic structure, and properties of engineering relevance

(2018) Ayesha Khan Tareen et al.   PROGRESS IN SOLID STATE CHEMISTRY

Highly Coordinated Iron and Cobalt Nitrides Synthesized at High Pressures and High Temperatures

(2017) Ken Niwa et al.   INORGANIC CHEMISTRY

Theoretical study of phase stability, crystal and electronic structure of MeMgN2 (Me = Ti, Zr, Hf) compounds

(2017) M. A. Gharavi et al.   JOURNAL OF MATERIALS SCIENCE

Emergence of Novel Polynitrogen Molecule-like Species, Covalent Chains, and Layers in Magnesium–Nitrogen MgxNy Phases under High Pressure

(2017) Shuyin Yu et al.   Journal of Physical Chemistry C

Accelerated discovery of two crystal structure types in a complex inorganic phase field

(2017) C. Collins et al.   NATURE

Introducing DDEC6 atomic population analysis: part 3. Comprehensive method to compute bond orders

(2017) Thomas A. Manz   RSC Advances

High-Pressure Synthesis and Characterization of Incompressible Titanium Pernitride

(2016) Venkata S. Bhadram et al.   CHEMISTRY OF MATERIALS

LOBSTER: A tool to extract chemical bonding from plane-wave based DFT

(2016) Stefan Maintz et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

New opportunities for materials informatics: Resources and data mining techniques for uncovering hidden relationships

(2016) Anubhav Jain et al.   JOURNAL OF MATERIALS RESEARCH

Discovery of earth-abundant nitride semiconductors by computational screening and high-pressure synthesis

(2016) Yoyo Hinuma et al.   Nature Communications

Design of nitride semiconductors for solar energy conversion

(2016) Andriy Zakutayev   Journal of Materials Chemistry A

Growth far from equilibrium: Examples from III-V semiconductors

(2016) Thomas F. Kuech et al.   Applied Physics Reviews

Computational predictions of energy materials using density functional theory

(2016) Anubhav Jain et al.   Nature Reviews Materials

The thermodynamic scale of inorganic crystalline metastability

(2016) W. Sun et al.   Science Advances

Materials Cartography: Representing and Mining Materials Space Using Structural and Electronic Fingerprints

(2015) Olexandr Isayev et al.   CHEMISTRY OF MATERIALS

Prediction of Stable Nitride Perovskites

(2015) Rafael Sarmiento-Pérez et al.   CHEMISTRY OF MATERIALS

The Materials Application Programming Interface (API): A simple, flexible and efficient API for materials data based on REpresentational State Transfer (REST) principles

(2015) Shyue Ping Ong et al.   COMPUTATIONAL MATERIALS SCIENCE

Prediction and accelerated laboratory discovery of previously unknown 18-electron ABX compounds

(2015) Romain Gautier et al.   Nature Chemistry

Band Gap Dependence on Cation Disorder in ZnSnN2 Solar Absorber

(2015) Tim D. Veal et al.   Advanced Energy Materials

Narrow-band red-emitting Sr[LiAl 3 N 4 ]:Eu2+ as a next-generation LED-phosphor material

(2014) Philipp Pust et al.   NATURE MATERIALS

Combinatorial screening for new materials in unconstrained composition space with machine learning

(2014) B. Meredig et al.   PHYSICAL REVIEW B

Thin film synthesis and properties of copper nitride, a metastable semiconductor

(2014) Christopher M. Caskey et al.   Materials Horizons

Strong optical absorption in CuTaN2 nitride delafossite

(2013) Minghui Yang et al.   Energy & Environmental Science

Dicalcium nitride as a two-dimensional electride with an anionic electron layer

(2013) Kimoon Lee et al.   NATURE

The high-throughput highway to computational materials design

(2013) Stefano Curtarolo et al.   NATURE MATERIALS

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

(2013) Anubhav Jain et al.   APL Materials

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

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

A high-throughput infrastructure for density functional theory calculations

(2011) Anubhav Jain et al.   COMPUTATIONAL MATERIALS SCIENCE

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

(2010) Geoffroy Hautier et al.   CHEMISTRY OF MATERIALS

Data Mined Ionic Substitutions for the Discovery of New Compounds

(2010) Geoffroy Hautier et al.   INORGANIC CHEMISTRY

Solvothermal Metal Azide Decomposition Routes to Nanocrystalline Metastable Nickel, Iron, and Manganese Nitrides

(2009) Jonglak Choi et al.   INORGANIC CHEMISTRY

The discovery of structural form

(2008) C. Kemp et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA