A high-throughput framework for determining adsorption energies on solid surfaces

Automated Discovery and Construction of Surface Phase Diagrams Using Machine Learning

(2016) Zachary W. Ulissi et al.   Journal of Physical Chemistry Letters

Surface energies of elemental crystals

(2016) Richard Tran et al.   Scientific Data

FireWorks: a dynamic workflow system designed for high-throughput applications

(2015) Anubhav Jain et al.   CONCURRENCY AND COMPUTATION-PRACTICE & EXPERIENCE

Introducing structural sensitivity into adsorption–energy scaling relations by means of coordination numbers

(2015) Federico Calle-Vallejo et al.   Nature Chemistry

Charting the complete elastic properties of inorganic crystalline compounds

(2015) Maarten de Jong et al.   Scientific Data

Discovery of a Ni-Ga catalyst for carbon dioxide reduction to methanol

(2014) Felix Studt et al.   Nature Chemistry

Global Optimization of Adsorbate–Surface Structures While Preserving Molecular Identity

(2013) Andrew A. Peterson   TOPICS IN CATALYSIS

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

Density functionals for surface science: Exchange-correlation model development with Bayesian error estimation

(2012) Jess Wellendorff et al.   PHYSICAL REVIEW B

Electronic structure calculations with GPAW: a real-space implementation of the projector augmented-wave method

(2010) J Enkovaara et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Towards the computational design of solid catalysts

(2009) J. K. Nørskov et al.   Nature Chemistry

Microcalorimetry of O2 and NO on flat and stepped platinum surfaces

(2009) Vittorio Fiorin et al.   SURFACE SCIENCE