M3 - Multi-scale Modeling of Materials

Head: Anne Hemeryck
PhD student representative: Cesar Andres Jara Donoso


From Fundamental Understanding to Simulation Platforms


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CASSINI Workshop

Theory Days 2020 Workshop

Research Topics
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:

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: David Dalvidia, Vincent Combettes

PhD students: Miha Gunde, Gabriela Herrero Saboya (co-supervisng with CEA-DAM), Thomas Jarrin (co-supervisng with CEA-DAM), Lionel Foulon, Ruggero Lot (co-supervisng with SISSA - Trieste), César Jara

Contractual researchers: Dr Antoine Jay

Full-time researchers: Dr. Marie Brut, Dr. Anne Hémeryck, Dr. Georges Landa