M3 - Multi-scale Modeling of Materials
Head : Anne Hemeryck Secretary : Anaïs MOULIS
From Fundamental Understanding to Simulation Platforms
Our research is focused on the development and application of multi-scale computational methods, dedicated to physical and chemical problems in material science and biology.
Our challenge is to propose a predictive modeling dedicated to fill in the gaps in experiments and to guide and control technological process at the atomic scale.
We use simulation techniques to provide a very detailed description of molecular systems required by atomically precise technologies. Our goal is to promote multi-scale modeling approach towards engineer tools applied to micronanobiotechnologies and molecular systems.
Our current research mainly focuses on the following axis:
- Ultra-thin oxides
- Metals and Semiconductors
- Organic Molecules
- DNA Technologies
- Bio and bio-hybrid molecules
Please click our above "Research Topics" to learn more about our activities.
We develop new models to elucidate the basic mechanisms of nanotechnology processes based on:
- Density Functional Theory-based calculations to unravel molecular chemistry
- Kinetic Monte Carlo models for large scale simulation with atomic precision of technological processes
- Specific tools to describe biomolecules and their interactions
Master degree trainings: Paul Kobina
PhD students: Ruth Tichauer, Milena Du Manoir (Co-supervisor CHU Purpan), Miha Gunde, Gabriela Herrero Saboya (co-supervisng with CEA-DAM)
Contractual researchers: Dr Antoine Jay
Full-time researchers: Dr. Marie Brut, Dr. Anne Hémeryck, Dr. Georges Landa