M3 - Research topics

We develop innovative and predictive models to:

• Understand matter properties
• Fill in the gaps in experiments
• Guide and control technological processes at atomic scale
• Improve performances and innovation

Areas of Expertise

• Material integration
• Processes
• Defects and diffusion in materials
• Nanostructuring of surfaces and interfaces
• Biomolecule integration in technologies
• DNA technologies
• Therapeutic targets

Material

• Thin and ultrathin oxides
• Metals and semiconductors
• Organic molecules
• Biomolecules (DNA, enzymes, molecular machines)

Advanced microsystems: Surfaces, Interfaces

Simulation of technological Processes

• thermal oxidation of silicon
• ultrathin oxide integration

Catalysis / surface reactivity

• sensing properties
• aging damages

Embedded systems

•  irradiations damages
  • Cascade of displacements
  • Impact of resulting defects on macroscopic electronic properties

Biological systems

New pharmacological targets

• for cancer treatment (Ras)
• for malaria treatment (dhfr, dhps)

Protein/ligand interaction

• opioid receptors (μOR)

• nucleosome mechanics & cancer

Bio-hybrid systems

(Bio)organic/inorganic for sensor devices

• nanoprobes for biomedical imaging
• nanocontainer for cancer theranostics
• aptamers for biosensing

Green Coating

Methodological developments

• multi-physics kinetic Monte Carlo
• coupling atomistic methodologies: DFT/ART
• self learning kinetic Monte Carlo
• development of a simulation platform: STEAM

Methodological development

• in silico screening of mutations
• Static Modes / docking
• large amplitude motion

Methodological development

• DFT / Static mode coupling