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

Hydrogen Production Using a Molybdenum Sulfide Catalyst on a Titanium-Protected n+p-Silicon Photocathode

(2012) Brian Seger et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Molybdenum sulfides—efficient and viable materials for electro - and photoelectrocatalytic hydrogen evolution

(2012) Anders B. Laursen et al.   Energy & Environmental Science

Towards practical implementation

(2012) Søren Dahl et al.   NATURE MATERIALS

Genetic-Algorithm Discovery of a Direct-Gap and Optically Allowed Superstructure from Indirect-Gap Si and Ge Semiconductors

(2012) Mayeul d’Avezac et al.   PHYSICAL REVIEW LETTERS

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

Visible light-driven water oxidation—from molecular catalysts to photoelectrochemical cells

(2011) Lele Duan 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

Bioinspired molecular co-catalysts bonded to a silicon photocathode for solar hydrogen evolution

(2011) Yidong Hou et al.   NATURE MATERIALS

Atomic layer-deposited tunnel oxide stabilizes silicon photoanodes for water oxidation

(2011) Yi Wei Chen et al.   NATURE MATERIALS

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

Solar Water Splitting Cells

(2010) Michael G. Walter et al.   CHEMICAL REVIEWS

Synthesis and Photocatalytic Activity of Perovskite Niobium Oxynitrides with Wide Visible-Light Absorption Bands

(2010) Bhavin Siritanaratkul et al.   ChemSusChem

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

Kohn-Sham potential with discontinuity for band gap materials

(2010) M. Kuisma et al.   PHYSICAL REVIEW B

Band structure engineering of semiconductors for enhanced photoelectrochemical water splitting: The case ofTiO2

(2010) Wan-Jian Yin et al.   PHYSICAL REVIEW B

First-Principles Prediction of Thermodynamically Reversible Hydrogen Storage Reactions in the Li-Mg-Ca-B-H System

(2008) V. Ozolins et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY