Comparison of the defective pyrochlore and ilmenite polymorphs of AgSbO3using GGA and hybrid DFT

Thermoelectric properties of AgSbO3 with defect pyrochlore structure

(2010) Hong-Yi Sang et al.   JOURNAL OF ALLOYS AND COMPOUNDS

Understanding conductivity anomalies in CuI-based delafossite transparent conducting oxides: Theoretical insights

(2010) David O. Scanlon et al.   JOURNAL OF CHEMICAL PHYSICS

Synergistic effect of different phase on the photocatalytic activity of visible light sensitive silver antimonates

(2010) Tetsuya Kako et al.   JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL

Theoretical and Experimental Study of the Electronic Structures of MoO3and MoO2

(2010) David O. Scanlon et al.   Journal of Physical Chemistry C

Conductivity Limits in CuAlO2 from Screened-Hybrid Density Functional Theory

(2010) David O. Scanlon et al.   Journal of Physical Chemistry Letters

Undoped n-Type Cu2O: Fact or Fiction?

(2010) David O. Scanlon et al.   Journal of Physical Chemistry Letters

Composition dependence of surface photoelectric and photodegradation activities of silver antimonates with pyrochlore-like structure

(2010) Wanling Wang et al.   MATERIALS CHEMISTRY AND PHYSICS

Hybrid functional study of proper and improper multiferroics

(2010) A. Stroppa et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Electronic structure of mixed-valence silver oxide AgO from hybrid density-functional theory

(2010) Jeremy P. Allen et al.   PHYSICAL REVIEW B

Crystal and electronic band structure of Cu2ZnSnX4 (X=S and Se) photovoltaic absorbers: First-principles insights

(2009) Shiyou Chen et al.   APPLIED PHYSICS LETTERS

Photocatalysis. A multi-faceted concept for green chemistry

(2009) Davide Ravelli et al.   CHEMICAL SOCIETY REVIEWS

(Cu2S2)(Sr3Sc2O5)−A Layered, Direct Band Gap, p-Type Transparent Conducting Oxychalcogenide: A Theoretical Analysis.

(2009) David O. Scanlon et al.   CHEMISTRY OF MATERIALS

Understanding the p-Type Conduction Properties of the Transparent Conducting Oxide CuBO2: A Density Functional Theory Analysis

(2009) David O. Scanlon et al.   CHEMISTRY OF MATERIALS

Band Edge Electronic Structure of BiVO4: Elucidating the Role of the Bi s and V d Orbitals

(2009) Aron Walsh et al.   CHEMISTRY OF MATERIALS

Ternary cobalt spinel oxides for solar driven hydrogen production: Theory and experiment

(2009) Aron Walsh et al.   Energy & Environmental Science

Development of alternative photocatalysts to TiO2: Challenges and opportunities

(2009) María D. Hernández-Alonso et al.   Energy & Environmental Science

Hydrogen production by photocatalytic water-splitting using Cr- or Fe-doped TiO2 composite thin films photocatalyst

(2009) R. Dholam et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

Understanding conductivity in SrCu2O2: stability, geometry and electronic structure of intrinsic defects from first principles

(2009) Kate G. Godinho et al.   JOURNAL OF MATERIALS CHEMISTRY

Titania-based photocatalysts—crystal growth, doping and heterostructuring

(2009) Gang Liu et al.   JOURNAL OF MATERIALS CHEMISTRY

Efficient Photocatalytic Degradation of Organic Compounds by Ilmenite AgSbO3 under Visible and UV Light Irradiation

(2009) Jyoti Singh et al.   Journal of Physical Chemistry C

Origin of electronic and optical trends in ternaryIn2O3(ZnO)ntransparent conducting oxides(n=1,3,5): Hybrid density functional theory calculations

(2009) Aron Walsh et al.   PHYSICAL REVIEW B

Unraveling the Jahn-Teller effect in Mn-doped GaN using the Heyd-Scuseria-Ernzerhof hybrid functional

(2009) A. Stroppa et al.   PHYSICAL REVIEW B

Polaronic trapping of electrons and holes by native defects in anataseTiO2

(2009) Benjamin J. Morgan et al.   PHYSICAL REVIEW B

Cu2ZnSnS4as a potential photovoltaic material: A hybrid Hartree-Fock density functional theory study

(2009) Joachim Paier et al.   PHYSICAL REVIEW B

Acceptor Levels inp-TypeCu2O: Rationalizing Theory and Experiment

(2009) David O. Scanlon et al.   PHYSICAL REVIEW LETTERS

Polaronic Hole Trapping in DopedBaBiO3

(2009) C. Franchini et al.   PHYSICAL REVIEW LETTERS

Multiferroicity in TTF-CA Organic Molecular Crystals Predicted throughAb InitioCalculations

(2009) Gianluca Giovannetti et al.   PHYSICAL REVIEW LETTERS

Heterogeneous photocatalyst materials for water splitting

(2008) Akihiko Kudo et al.   CHEMICAL SOCIETY REVIEWS

VESTA: a three-dimensional visualization system for electronic and structural analysis

(2008) Koichi Momma et al.   JOURNAL OF APPLIED CRYSTALLOGRAPHY

Heterogeneous photocatalytic degradation of organic contaminants over titanium dioxide: A review of fundamentals, progress and problems

(2008) Umar Ibrahim Gaya et al.   JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY C-PHOTOCHEMISTRY REVIEWS

An ab initio Study of Reduction of V2O5 through the Formation of Oxygen Vacancies and Li Intercalation

(2008) David O. Scanlon et al.   Journal of Physical Chemistry C

Hybrid functionals applied to extended systems

(2008) M Marsman et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

The shortcomings of semi-local and hybrid functionals: what we can learn from surface science studies

(2008) A Stroppa et al.   NEW JOURNAL OF PHYSICS

Screened hybrid density functionals for solid-state chemistry and physics

(2008) Benjamin G. Janesko et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Optical spectra of Si nanocrystallites: Bethe-Salpeter approach versus time-dependent density-functional theory

(2008) L. E. Ramos et al.   PHYSICAL REVIEW B

Origins of band-gap renormalization in degenerately doped semiconductors

(2008) Aron Walsh et al.   PHYSICAL REVIEW B

Dielectric properties and excitons for extended systems from hybrid functionals

(2008) Joachim Paier et al.   PHYSICAL REVIEW B

Nature of the Band Gap ofIn2O3Revealed by First-Principles Calculations and X-Ray Spectroscopy

(2008) Aron Walsh et al.   PHYSICAL REVIEW LETTERS

Photocatalytic activities of AgSbO3 under visible light irradiation

(2007) Tetsuya Kako et al.   CATALYSIS TODAY