First principles high throughput screening of oxynitrides for water-splitting photocatalysts

Gallium oxide (Ga2O3) metal-semiconductor field-effect transistors on single-crystal β-Ga2O3 (010) substrates

(2012) Masataka Higashiwaki et al.   APPLIED PHYSICS LETTERS

Carbonophosphates: A New Family of Cathode Materials for Li-Ion Batteries Identified Computationally

(2012) Hailong Chen et al.   CHEMISTRY OF MATERIALS

A Computational Investigation of Li9M3(P2O7)3(PO4)2(M = V, Mo) as Cathodes for Li Ion Batteries

(2012) Anubhav Jain et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

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

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

Phosphates as Lithium-Ion Battery Cathodes: An Evaluation Based on High-Throughputab InitioCalculations

(2011) Geoffroy Hautier et al.   CHEMISTRY OF MATERIALS

A high-throughput infrastructure for density functional theory calculations

(2011) Anubhav Jain et al.   COMPUTATIONAL MATERIALS SCIENCE

Computational screening of perovskite metal oxides for optimal solar light capture

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

Device quality Sb-based compound semiconductor surface: A comparative study of chemical cleaning

(2011) Aneesh Nainani et al.   JOURNAL OF APPLIED PHYSICS

Novel mixed polyanions lithium-ion battery cathode materials predicted by high-throughput ab initio computations

(2011) Geoffroy Hautier et al.   JOURNAL OF MATERIALS CHEMISTRY

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

SrNbO2N as a Water-Splitting Photoanode with a Wide Visible-Light Absorption Band

(2011) Kazuhiko Maeda et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

(2011) Rickard Armiento et al.   PHYSICAL REVIEW B

Formation enthalpies by mixing GGA and GGA+Ucalculations

(2011) Anubhav Jain et al.   PHYSICAL REVIEW B

Prediction of semiconductor band edge positions in aqueous environments from first principles

(2011) Yabi Wu et al.   PHYSICAL REVIEW B

From computational discovery to experimental characterization of a high hole mobility organic crystal

(2011) Anatoliy N. Sokolov et al.   Nature Communications

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

Data Mined Ionic Substitutions for the Discovery of New Compounds

(2010) Geoffroy Hautier et al.   INORGANIC CHEMISTRY

Anion order in perovskite oxynitrides

(2010) Minghui Yang et al.   Nature Chemistry

Efficient Band Gap Prediction for Solids

(2010) M. K. Y. Chan et al.   PHYSICAL REVIEW LETTERS

Ta3N5 photoanodes for water splitting prepared by sputtering

(2010) Daisuke Yokoyama et al.   THIN SOLID FILMS

Impact of air exposure on the chemical and electronic structure of ZnO:Zn3N2 thin films

(2009) M. Bär et al.   APPLIED PHYSICS LETTERS

Electronic structure of In2O3 from resonant x-ray emission spectroscopy

(2009) L. F. J. Piper et al.   APPLIED PHYSICS LETTERS

Algorithm for generating derivative structures

(2008) Gus L. W. Hart et al.   PHYSICAL REVIEW B

Inorganic Materials as Catalysts for Photochemical Splitting of Water

(2007) Frank E. Osterloh   CHEMISTRY OF MATERIALS