New Light-Harvesting Materials Using Accurate and Efficient Bandgap Calculations

Bandgap calculations and trends of organometal halide perovskites

(2014) Ivano E. Castelli et al.   APL Materials

Correlation of crystal structures and electronic structures with visible light photocatalytic properties of NaBiO3

(2013) Jianjun Liu et al.   CHEMICAL PHYSICS LETTERS

Technical and economic feasibility of centralized facilities for solar hydrogen production via photocatalysis and photoelectrochemistry

(2013) Blaise A. Pinaud et al.   Energy & Environmental Science

The high-throughput highway to computational materials design

(2013) Stefano Curtarolo et al.   NATURE MATERIALS

Stability and bandgaps of layered perovskites for one- and two-photon water splitting

(2013) Ivano E Castelli et al.   NEW JOURNAL OF PHYSICS

Computational screening of functionalized zinc porphyrins for dye sensitized solar cells

(2013) Kristian B. Ørnsø et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Quasiparticle GW calculations for solids, molecules, and two-dimensional materials

(2013) Falco Hüser et al.   PHYSICAL REVIEW B

Commentary: The Materials Project: A materials genome approach to accelerating materials innovation

(2013) Anubhav Jain et al.   APL Materials

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

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

AFLOW: An automatic framework for high-throughput materials discovery

(2012) Stefano Curtarolo et al.   COMPUTATIONAL MATERIALS SCIENCE

The Computational Materials Repository

(2012) David D. Landis et al.   COMPUTING IN SCIENCE & ENGINEERING

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

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

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

(2012) Yabi Wu et al.   Energy & Environmental Science

Analysis of the Heyd-Scuseria-Ernzerhof density functional parameter space

(2012) Jonathan E. Moussa et al.   JOURNAL OF CHEMICAL PHYSICS

In silico screening of carbon-capture materials

(2012) Li-Chiang Lin et al.   NATURE MATERIALS

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

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

LaTiO2N/In2O3photoanodes with improved performance for solar water splitting

(2011) Céline M. Leroy et al.   CHEMICAL COMMUNICATIONS

Computational screening of perovskite metal oxides for optimal solar light capture

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

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

First-principles study of surface plasmons on Ag(111) and H/Ag(111)

(2011) Jun Yan 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

Band bowing and band alignment in InGaN alloys

(2010) Poul Georg Moses et al.   APPLIED PHYSICS LETTERS

Density functional theory and the band gap problem

(2010) John P. Perdew   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Synthesis and Photocatalytic Activities of NaNbO3 Rods Modified by In2O3 Nanoparticles

(2010) Jun Lv et al.   Journal of Physical Chemistry C

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

A Systematical Study on Photocatalytic Properties of AgMO2 (M = Al, Ga, In): Effects of Chemical Compositions, Crystal Structures, and Electronic Structures

(2009) Shuxin Ouyang et al.   Journal of Physical Chemistry C

Preparation of calcium plumbate via different route

(2008) Kateřina Rubešová et al.   JOURNAL OF SOL-GEL SCIENCE AND TECHNOLOGY

Ab initioinvestigation of hybrid organic-inorganic perovskites based on tin halides

(2008) Ivo Borriello et al.   PHYSICAL REVIEW B