GGA+Udescription of lithium intercalation into anataseTiO2

Intrinsic n-type Defect Formation in TiO2: A Comparison of Rutile and Anatase from GGA+U Calculations

(2010) Benjamin J. Morgan et al.   Journal of Physical Chemistry C

Fluorine donors andTi3+ions inTiO2crystals

(2010) Shan Yang et al.   PHYSICAL REVIEW B

Charge Localization Dynamics Induced by Oxygen Vacancies on theTiO2(110)Surface

(2010) Piotr M. Kowalski et al.   PHYSICAL REVIEW LETTERS

Photoinduced electron paramagnetic resonance study of electron traps in TiO2 crystals: Oxygen vacancies and Ti3+ ions

(2009) Shan Yang et al.   APPLIED PHYSICS LETTERS

Lithium Insertion and Transport in the TiO2−B Anode Material: A Computational Study

(2009) Corinne Arrouvel et al.   CHEMISTRY OF MATERIALS

A first principles investigation of lithium intercalation in TiO2-B

(2009) Dwi Panduwinata et al.   JOURNAL OF MATERIALS CHEMISTRY

Small polarons in Nb- and Ta-doped rutile and anatase TiO2

(2009) Benjamin J. Morgan et al.   JOURNAL OF MATERIALS CHEMISTRY

Reactivity on the (110) Surface of Ceria: A GGA+U Study of Surface Reduction and the Adsorption of CO and NO2

(2009) David O. Scanlon et al.   Journal of Physical Chemistry C

Dynamics of Coupled Lithium/Electron Diffusion in TiO2 Polymorphs

(2009) Sebastien Kerisit et al.   Journal of Physical Chemistry C

Effects of 4-tert-Butylpyridine and Li Ions on Photoinduced Electron Injection Efficiency in Black-Dye-Sensitized Nanocrystalline TiO2 Films

(2009) Ryuzi Katoh et al.   Journal of Physical Chemistry C

A Density Functional Theory + U Study of Oxygen Vacancy Formation at the (110), (100), (101), and (001) Surfaces of Rutile TiO2

(2009) Benjamin J. Morgan et al.   Journal of Physical Chemistry C

Nature of Ti Interstitials in Reduced Bulk Anatase and Rutile TiO2

(2009) Emanuele Finazzi et al.   Journal of Physical Chemistry C

Reduced and n-Type Doped TiO2: Nature of Ti3+ Species

(2009) Cristiana Di Valentin et al.   Journal of Physical Chemistry C

Nanostructures and lithium electrochemical reactivity of lithium titanites and titanium oxides: A review

(2009) Zhenguo Yang et al.   JOURNAL OF POWER SOURCES

The electronic structure and ionic diffusion of nanoscale LiTiO2 anatase

(2009) W. J. H. Borghols et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Polaronic trapping of electrons and holes by native defects in anataseTiO2

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

Properties of hydrogen and hydrogen–vacancy complexes in the rutile phase of titanium dioxide

(2009) F. Filippone et al.   PHYSICAL REVIEW B

Origin of magnetic moments in defectiveTiO2single crystals

(2009) Shengqiang Zhou et al.   PHYSICAL REVIEW B

Cr/Sb co-doped TiO2 from first principles calculations

(2008) Cristiana Di Valentin et al.   CHEMICAL PHYSICS LETTERS

Lithium Battery Materials LiMPO4(M= Mn, Fe, Co, and Ni): Insights into Defect Association, Transport Mechanisms, and Doping Behavior

(2008) Craig A. J. Fisher et al.   CHEMISTRY OF MATERIALS

Excess electron states in reduced bulk anatase TiO2: Comparison of standard GGA, GGA+U, and hybrid DFT calculations

(2008) Emanuele Finazzi et al.   JOURNAL OF CHEMICAL PHYSICS

A Shell Model for Atomistic Simulation of Charge Transfer in Titania

(2008) Sebastien Kerisit et al.   Journal of Physical Chemistry C

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

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

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

Dielectric properties and excitons for extended systems from hybrid functionals

(2008) Joachim Paier et al.   PHYSICAL REVIEW B

Localization and Delocalization Errors in Density Functional Theory and Implications for Band-Gap Prediction

(2008) Paula Mori-Sánchez et al.   PHYSICAL REVIEW LETTERS