Water adsorption on rutile TiO2(110) for applications in solar hydrogen production: A systematic hybrid-exchange density functional study

On the True Photoreactivity Order of {001}, {010}, and {101} Facets of Anatase TiO2 Crystals

(2011) Jian Pan et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

An efficient method for computing the binding energy of an adsorbed molecule within a periodic approach. The application to vinyl fluoride at rutile TiO2(110) surface

(2011) J. Scaranto et al.   COMPUTATIONAL MATERIALS SCIENCE

Fundamental aspects of surface engineering of transition metal oxide photocatalysts

(2011) Matthias Batzill   Energy & Environmental Science

Chemistry of defect induced photoluminescence in chalcopyrites: The case of CuAlS2

(2011) Leandro M. Liborio et al.   JOURNAL OF APPLIED PHYSICS

Thermodynamic stability of LaMnO3and its competing oxides: A hybrid density functional study of an alkaline fuel cell catalyst

(2011) E. A. Ahmad et al.   PHYSICAL REVIEW B

Parallel implementation of the ab initio CRYSTAL program: electronic structure calculations for periodic systems

(2011) I. J. Bush et al.   PROCEEDINGS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES

Investigation of hydrogen bonds and temperature effects on the water monolayer adsorption on rutile TiO2 (110) by first-principles molecular dynamics simulations

(2011) K. Sebbari et al.   SURFACE SCIENCE

Solar Energy and Nanomaterials for Clean Energy Development

(2010) M. S. A. Abdel-Mottaleb et al.   INTERNATIONAL JOURNAL OF PHOTOENERGY

Titania-water interactions: a review of theoretical studies

(2010) Chenghua Sun et al.   JOURNAL OF MATERIALS CHEMISTRY

Water Splitting by Nanocrystalline TiO2 in a Complete Photoelectrochemical Cell Exhibits Efficiencies Limited by Charge Recombination

(2010) Alexander J. Cowan et al.   Journal of Physical Chemistry C

Photoelectrolysis of water:Solar hydrogen - achievements and perspectives

(2010) Kestutis Juodkazis et al.   OPTICS EXPRESS

Experimental evidence for mixed dissociative and molecular adsorption of water on a rutileTiO2(110)surface without oxygen vacancies

(2010) L. E. Walle et al.   PHYSICAL REVIEW B

Half-metallicity in the ferrimagnetNb(TCNE)2from first principles

(2010) Giulia C. De Fusco et al.   PHYSICAL REVIEW B

Defect physics ofCuGaS2

(2010) Christine L. Bailey et al.   PHYSICAL REVIEW B

Mechanisms of water photooxidation at n-TiO2 rutile single crystal oriented electrodes under UV illumination in competition with photocorrosion

(2010) Pedro Salvador   PROGRESS IN SURFACE SCIENCE

Effects of Doping on Electronic Structure and Correlations in Carbon Peapods

(2009) Ling Ge et al.   ACS Nano

Solar to fuel

(2009) Andrea Listorti et al.   NATURE MATERIALS

Density functional study of the magnetic coupling inV(TCNE)2

(2009) Giulia C. De Fusco et al.   PHYSICAL REVIEW B

Electronic structure of theTi4O7Magnéli phase

(2009) Leandro Liborio et al.   PHYSICAL REVIEW B

Nanotechnology for sustainable energy

(2009) Elena Serrano et al.   RENEWABLE & SUSTAINABLE ENERGY REVIEWS

Mechanism of Photocatalytic Water Splitting in TiO2. Reaction of Water with Photoholes, Importance of Charge Carrier Dynamics, and Evidence for Four-Hole Chemistry

(2008) Junwang Tang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY