First principles predictions for intercalation behaviour

A First Principles Study of Hydrogen Intercalation in Rutile Structured Titania

First principles predictions for intercalation behaviour

Orthorhombic disortion on Li Intercalation in Anatase

Hydrogen Intercalation Sites in Rutile Predicted from Ab Inition Calculations

Diffusion of Li-ions in rutile. An ab initio study

A new phase of lithiated titania predicted from first priciples

Influence of doping on the electrochemical properties of anatase TiO2

Phase Transformations of Anatase TiO2 on Cation Intercalation from First Principles

Density-functional simulations of lithium intercalation in rutile

Open circuit voltage profile for Li-intercalation in rutile and anatase from first principles

Ab initio calculations of the battery materials

Structural Deformations in Lithium Doped Titanium Dioxide

Effect of substitution on Li-intercalation in Anatase

Phase transformation on cation intercalation in anatese from first principle

Phase transformations of anatase TiO2 on cation intercalation from first principles simulation

First principle calculation of H- sites in titania

Effect of Diffusion on Lithium Intercalation in Titanium Dioxide.

Computer simulation of the quartz surface: a combined ab initio and empirical potential approach.

Lattice-gas model for intercalation compounds.