Computational methods based on DFT are applied to modelling structure and bonding in oxide supported metals. We examined three systems of contemporary interest: Cu/ZnO, Pd,Pt/ZrO2 and bimetallic transition metal clusters on silica supports
In the last decade two principal factors have stimulated the progressive regain of interest for non-...
This work presents a study of the electronic structure of four transition metal oxides (TMOs) using ...
The continuous downward scaling of electronic devices has renewed attention on the importance of the...
Complex oxides are among the most abundant minerals on earth. While the mixture of metal elements an...
Complex oxides are among the most abundant minerals on earth. While the mixture of metal elements an...
Multiscale modeling is an effective tool for integrating different computational methods, creating a...
One of the most important advances in modern theoretical surface science and catalysis research has ...
One of the most important advances in modern theoretical surface science and catalysis research has ...
Multiscale modeling is an effective tool for integrating different computational methods, creating a...
this document: In Chapter 2 we discuss the computational methods employed herein. We start with an o...
International audienceIn the last decade two principal factors have stimulated the progressive regai...
International audienceIn the last decade two principal factors have stimulated the progressive regai...
Catalysis will play a pivotal role in the transformation of the current chemical and fuel industries...
We review our recent theoretical DFT cluster studies of a variety of industrially relevant catalysts...
We employ first-principles density functional calculations to explore atomic-level interactions and ...
In the last decade two principal factors have stimulated the progressive regain of interest for non-...
This work presents a study of the electronic structure of four transition metal oxides (TMOs) using ...
The continuous downward scaling of electronic devices has renewed attention on the importance of the...
Complex oxides are among the most abundant minerals on earth. While the mixture of metal elements an...
Complex oxides are among the most abundant minerals on earth. While the mixture of metal elements an...
Multiscale modeling is an effective tool for integrating different computational methods, creating a...
One of the most important advances in modern theoretical surface science and catalysis research has ...
One of the most important advances in modern theoretical surface science and catalysis research has ...
Multiscale modeling is an effective tool for integrating different computational methods, creating a...
this document: In Chapter 2 we discuss the computational methods employed herein. We start with an o...
International audienceIn the last decade two principal factors have stimulated the progressive regai...
International audienceIn the last decade two principal factors have stimulated the progressive regai...
Catalysis will play a pivotal role in the transformation of the current chemical and fuel industries...
We review our recent theoretical DFT cluster studies of a variety of industrially relevant catalysts...
We employ first-principles density functional calculations to explore atomic-level interactions and ...
In the last decade two principal factors have stimulated the progressive regain of interest for non-...
This work presents a study of the electronic structure of four transition metal oxides (TMOs) using ...
The continuous downward scaling of electronic devices has renewed attention on the importance of the...