Materials discovery by chemical analogy: role of oxidation states in structure prediction

Computer-aided design of metal chalcohalide semiconductors: from chemical composition to crystal structure

(2018) Daniel W. Davies et al.   Chemical Science

Electron Counting in Solids: Oxidation States, Partial Charges, and Ionicity

(2017) Aron Walsh et al.   Journal of Physical Chemistry Letters

Universal fragment descriptors for predicting properties of inorganic crystals

(2017) Olexandr Isayev et al.   Nature Communications

Computational Screening of All Stoichiometric Inorganic Materials

(2016) Daniel W. Davies et al.   Chem

The thermodynamic scale of inorganic crystalline metastability

(2016) W. Sun et al.   Science Advances

Oxidation State, A Long-Standing Issue!

(2015) Pavel Karen   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Cation-Mutation Design of Quaternary Nitride Semiconductors Lattice-Matched to GaN

(2015) Zeng-Hua Cai 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

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

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

(2012) Geoffroy Hautier et al.   PHYSICAL REVIEW B

Rigorous Definition of Oxidation States of Ions in Solids

(2012) Lai Jiang et al.   PHYSICAL REVIEW LETTERS

Data Mined Ionic Substitutions for the Discovery of New Compounds

(2010) Geoffroy Hautier et al.   INORGANIC CHEMISTRY

Expanded Definition of the Oxidation State

(2010) Hans-Peter Loock   JOURNAL OF CHEMICAL EDUCATION

A Piece of the Picture-Misunderstanding of Chemical Concepts

(2008) Martin Jansen et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces

(2008) John P. Perdew et al.   PHYSICAL REVIEW LETTERS