Calculated Pourbaix Diagrams of Cubic Perovskites for Water Splitting: Stability Against Corrosion

The high-throughput highway to computational materials design

(2013) Stefano Curtarolo et al.   NATURE MATERIALS

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

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

Suppression of the water splitting back reaction on GaN:ZnO photocatalysts loaded with core/shell cocatalysts, investigated using a μ-reactor

(2012) Fabio Dionigi et al.   JOURNAL OF CATALYSIS

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

Gas phase photocatalytic water splitting with Rh2−yCryO3/GaN:ZnO in μ-reactors

(2011) Fabio Dionigi et al.   Energy & Environmental Science

Accelerated computational discovery of high-performance materials for organic photovoltaics by means of cheminformatics

(2011) Roberto Olivares-Amaya et al.   Energy & Environmental Science

Computational screening of perovskite metal oxides for optimal solar light capture

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

Computational Design and Selection of Optimal Organic Photovoltaic Materials

(2011) Noel M. O’Boyle et al.   Journal of Physical Chemistry C

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

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

(2011) Rickard Armiento 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

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