Calculated optical absorption of different perovskite phases

2-Photon tandem device for water splitting: comparing photocathode first versus photoanode first designs

(2014) Brian Seger et al.   Energy & Environmental Science

Designing rules and probabilistic weighting for fast materials discovery in the Perovskite structure

(2014) I E Castelli et al.   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

New Light-Harvesting Materials Using Accurate and Efficient Bandgap Calculations

(2014) Ivano E. Castelli et al.   Advanced Energy Materials

Bandgap calculations and trends of organometal halide perovskites

(2014) Ivano E. Castelli et al.   APL 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

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

(2013) Ivano E. Castelli et al.   TOPICS IN CATALYSIS

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

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

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

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

All-solid-state dye-sensitized solar cells with high efficiency

(2012) In Chung et al.   NATURE

In silico screening of carbon-capture materials

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

Identification of Potential Photovoltaic Absorbers Based on First-Principles Spectroscopic Screening of Materials

(2012) Liping Yu et al.   PHYSICAL REVIEW LETTERS

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

Lead Iodide Perovskite Sensitized All-Solid-State Submicron Thin Film Mesoscopic Solar Cell with Efficiency Exceeding 9%

(2012) Hui-Seon Kim et al.   Scientific Reports

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

Linear density response function in the projector augmented wave method: Applications to solids, surfaces, and interfaces

(2011) Jun Yan et al.   PHYSICAL REVIEW B

Kohn-Sham potential with discontinuity for band gap materials

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

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

(2008) Ivo Borriello et al.   PHYSICAL REVIEW B

Combined experimental and theoretical investigation of optical, structural, and electronic properties ofCH3NH3SnX3thin films(X=Cl,Br)

(2008) Fabio Chiarella et al.   PHYSICAL REVIEW B