Optical properties of tungsten trioxide from first-principles calculations

Electronic excitations in light absorbers for photoelectrochemical energy conversion: first principles calculations based on many body perturbation theory

(2013) Yuan Ping et al.   CHEMICAL SOCIETY REVIEWS

Tungsten Oxide Clathrates for Water Oxidation: A First Principles Study

(2012) Yuan Ping et al.   CHEMISTRY OF MATERIALS

Thermodynamic Oxidation and Reduction Potentials of Photocatalytic Semiconductors in Aqueous Solution

(2012) Shiyou Chen et al.   CHEMISTRY OF MATERIALS

Effect of Electrolytes on the Selectivity and Stability of n-type WO3 Photoelectrodes for Use in Solar Water Oxidation

(2012) James C. Hill et al.   Journal of Physical Chemistry C

Thermally Stable N2-Intercalated WO3 Photoanodes for Water Oxidation

(2012) Qixi Mi et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Computational design of low-band-gap double perovskites

(2012) Robert F. Berger et al.   PHYSICAL REVIEW B

Solution of the Bethe-Salpeter equation without empty electronic states: Application to the absorption spectra of bulk systems

(2012) Dario Rocca et al.   PHYSICAL REVIEW B

Improving accuracy and efficiency of calculations of photoemission spectra within the many-body perturbation theory

(2012) Huy-Viet Nguyen et al.   PHYSICAL REVIEW B

Effect of a Cobalt-Based Oxygen Evolution Catalyst on the Stability and the Selectivity of Photo-Oxidation Reactions of a WO3Photoanode

(2011) Jason A. Seabold et al.   CHEMISTRY OF MATERIALS

Electronic and Structural Properties of WO3: A Systematic Hybrid DFT Study

(2011) Fenggong Wang et al.   Journal of Physical Chemistry C

Probing bulk electronic structure with hard X-ray angle-resolved photoemission

(2011) A. X. Gray et al.   NATURE MATERIALS

First principles scheme to evaluate band edge positions in potential transition metal oxide photocatalysts and photoelectrodes

(2011) Maytal Caspary Toroker et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

G0W0band gap of ZnO: Effects of plasmon-pole models

(2011) M. Stankovski et al.   PHYSICAL REVIEW B

GWcalculations including spin-orbit coupling: Application to Hg chalcogenides

(2011) R. Sakuma et al.   PHYSICAL REVIEW B

Effect of the Quantum Zero-Point Atomic Motion on the Optical and Electronic Properties of Diamond and Trans-Polyacetylene

(2011) Elena Cannuccia et al.   PHYSICAL REVIEW LETTERS

Charge generation layers comprising transition metal-oxide/organic interfaces: Electronic structure and charge generation mechanism

(2010) J. Meyer et al.   APPLIED PHYSICS LETTERS

Solar Water Splitting Cells

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

Ab initio calculations of optical absorption spectra: Solution of the Bethe–Salpeter equation within density matrix perturbation theory

(2010) Dario Rocca et al.   JOURNAL OF CHEMICAL PHYSICS

Electronic properties of interfaces and defects from many-body perturbation theory: Recent developments and applications

(2010) M. Giantomassi et al.   PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

Quasiparticle self-consistentGWcalculations for PbS, PbSe, and PbTe: Band structure and pressure coefficients

(2010) A. Svane et al.   PHYSICAL REVIEW B

Higher-accuracy van der Waals density functional

(2010) Kyuho Lee et al.   PHYSICAL REVIEW B

Quasiparticle and optical properties of rutile and anataseTiO2

(2010) Wei Kang et al.   PHYSICAL REVIEW B

Fully self-consistent GW calculations for molecules

(2010) C. Rostgaard et al.   PHYSICAL REVIEW B

Hybrid functional studies of the oxygen vacancy inTiO2

(2010) A. Janotti et al.   PHYSICAL REVIEW B

Electron-Phonon Renormalization of the Direct Band Gap of Diamond

(2010) Feliciano Giustino et al.   PHYSICAL REVIEW LETTERS

Efficient Band Gap Prediction for Solids

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

ABINIT: First-principles approach to material and nanosystem properties

(2009) X. Gonze et al.   COMPUTER PHYSICS COMMUNICATIONS

yambo: An ab initio tool for excited state calculations

(2009) Andrea Marini et al.   COMPUTER PHYSICS COMMUNICATIONS

Energy Level Alignment of a Zinc(II) Tetraphenylporphyrin Dye Adsorbed onto TiO2(110) and ZnO(112̅0) Surfaces

(2009) Sylvie Rangan et al.   Journal of Physical Chemistry C

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

(2009) Paolo Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Electronic Surface Level Positions of WO3Thin Films for Photoelectrochemical Hydrogen Production

(2008) L. Weinhardt et al.   Journal of Physical Chemistry C

Evaluation of Nitrogen Doping of Tungsten Oxide for Photoelectrochemical Water Splitting

(2008) Brian Cole et al.   Journal of Physical Chemistry C

Density-functional theory study of the effects of atomic impurity on the band edges of monoclinicWO3

(2008) Muhammad N. Huda et al.   PHYSICAL REVIEW B

Inorganic Materials as Catalysts for Photochemical Splitting of Water

(2007) Frank E. Osterloh   CHEMISTRY OF MATERIALS

Opportunities and challenges in science and technology of WO3 for electrochromic and related applications

(2007) Satyen K. Deb   SOLAR ENERGY MATERIALS AND SOLAR CELLS