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

Current research topics:

Advanced microsystems: Surfaces, Interfaces

Biological systems

Bio-hybrid systems


Areas of Expertise

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


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




Advanced microsystems: Surfaces, Interfaces

Simulation of technological Processes

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)
Protein/DNA interaction
  • 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





Methodological development

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



Methodological development

  • DFT / Static mode coupling