MK

M Koudriachova

24 records found

First principles predictions for intercalation behaviour

A First Principles Study of Hydrogen Intercalation in Rutile Structured Titania

First principles predictions for intercalation behaviour

Hydrogen Intercalation Sites in Rutile Predicted from Ab Inition Calculations

Orthorhombic disortion on Li Intercalation in Anatase

A new phase of lithiated titania predicted from first priciples

Influence of doping on the electrochemical properties of anatase TiO2

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

Phase Transformations of Anatase TiO2 on Cation Intercalation from First Principles

First principle calculation of H- sites in titania

Density-functional simulations of lithium intercalation in rutile

Phase transformation on cation intercalation in anatese from first principle

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

Ab initio calculations of the battery materials

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

Structural Deformations in Lithium Doped Titanium Dioxide

Effect of substitution on Li-intercalation in Anatase

Effect of Diffusion on Lithium Intercalation in Titanium Dioxide.

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

Theory of anomalous voltage-discharge behavior for topotactic intercalation.