Computational and theoretical condensed matter physics.

We model the interactions between electrons and nuclei in many different types of materials and systems using density functional theory-based first principle methods. By combining total energy and molecular dynamic simulations we are able to understand and predict the structure and properties of matter at the atomic and electronic level. Our methods allow us to understand or confirm experimental results that otherwise can be difficult to interpret.

Physics of Liquid water and Ice

• Hyrogen network : structure and dynamics

• Confined water

• Water at interfaces (metallic and semiconducting surfaces)

First Principles modelling of Photocatalytic Water Splitting reactions at Semiconductor and Metal Interfaces.

• Overall water-splitting reactions at GaN/ZnO alloys.

• Development of Molecular dynamics methods

• Wetting of semiconducting and metallic surfaces: ab initio and classical molecular dynamics

Electronic properties of Semiconductor Nanowires and Carbon Nanotubes

• Electronic Structure

• Electronic transport

• Chemical functionalization: Design of functional devices

• Electronic structure in wet conditions.

Electronic density in the plane of a double Hydrogen bond donor molecule.

Band structure and corresponding local density of states (LDOS) of a GaN (10-10) surface slab with a monolayer of water on top. (A) HOMO level of the system, corresponding to the N 2p states, a delocalized Bulk State. (B) The surface state is an Oxygen 2p localized state.