Directory

Senior Lecturer

CNRS Research Associate

Functions :

CNRS Researcher

Qualifications :

PhD, HDR

Expertises :

• computational materials chemistry,
• crystal structure prediction,
• digital thermodynamics,
• calculation guaranteed,
• IA,
• electronic structure calculations (DFT),
• statistical physics tools (Monte Carlo, Molecular Dynamics)

Main research themes:

• Prediction of crystal structures of new materials (CSP)
• Development of guaranteed phase diagram calculation software (CALIPH): coll. A. Goldsztejn, C. Jermann, T. Gouhier, LS2N Nantes

Current research projects :

• Prediction of crystal structures to support experimental chemists: (oxy)sulfides, nitrides, chlorides, (oxy)chalcogenides
• Thermodynamic description of competing mechanisms in topochemical reactions
• Research and characterization of new materials for anti-corrosion coatings in collaboration with Safran
• Development of structure-phase diagram databases for chlorinated materials used in molten-salt reactors
• CALIPH software development (OPEN funding – CNRS Innovation)

Teaching :

• Module AI for materials discovery and design (EMat Graduate Program, Nantes Université): responsible + teaching hours
• Quantum chemistry and chemical bonding (Polytech’Nantes, Nantes Université)
• Diffusion of matter (Polytech’Nantes, Nantes University)

Patents :

1 APP application, 1 patentability study in progress

Link to publi HAL: https://cv.hal.science/isabelle-braems
Link to Orcid: 0000-0003-2374-4259
Link to Researchgate: https://www.researchgate.net/profile/Isabelle-Braems?ev=hdr_xprf)
Link to dedicated pages: 1 CSP, CALIPH= https://saas.ls2n.fr/caliph/

Senior Lecturer

Gustave Eiffel Research Director

Senior Lecturer