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I. By the way

Courses & Training Teachings & Responsibilities Courses & Training

Career & Training

  • 1972 Thesis 3cycle University Paris-Sud Orsay
  • 1977 State thesis University Paris-Sud Orsay
  • 1978-79 Post-Doc Ecole Polytechnique Zürich, Jack Dunitz's group
  • 1979-1980 Post-Doc Cornell University (USA) Roald Hoffmann's group
  • 1971 Recruitment at the CNRS as a research intern
  • 2014 Research Director Exceptional Class Emeritus
  • 1982-1984 Assistant Professor University of Michigan
  • 2012- Associate Professor at the Centre for Theoretical and Computational Chemistry, then at Hylleraas Center (Oslo)


  • Visiting Professor: UAB (Barcelona, Spain), Nottingham and York (United Kingdom), University of Indiana, University Texas A&M, University of California, Berkeley (USA), Technion (Israel), Japan (Program JSPS).
  • Prix Le Bel de la SCF and Prix Paul Langevin (Académie des sciences) (1991), CNRS Silver Medal 1994, Organometallics ACS (2009), Frankland (2005) and Centenary (2018) awards RSC, Election as a member of the French Academy of Sciences (2013),
  • Member of the International Academy of Quantum Molecular Science IAQMS (elected 2006, President 2018),
  • International member of the Norwegian Academy of Sciences and Humanities (2013), the American Academy of Arts and Sciences (2021) and the National Academy of Science, USA (2021).
  • Doctor Honoris Causae (Indiana, Laval Canada, Oslo, York, Technion)
  • Officer of the Order of the Legion of Honour and the Order of Merit

Teachings & Responsibilities

  • 1988-1995 Director of the Laboratory of Theoretical Chemistry (Université Paris-Sud)
  • 1996-2010 Founder and Director of the Theoretical Chemistry laboratory or group (University of Montpellier)
  • Member of the CoCNRS, 4 Mandates
  • President of the Scientific Council of the National Institute of Chemistry, CNRS (2001-2004)
  • Appointed member of the CNRS Scientific Council (2018-2023)
  • Member appointed to the CoCNRS section 17 then 13
  • Delegate of the Chemistry Section of the French Academy of Sciences (2020-2023)
  • Scientific Committee of the Pascal Institute, University of Paris-Saclay (2018-…..)
  • Editor-in-Chief of the New Journal of Chemistry (1993-2000)
  • Associate Editor ACS Catalysis (2015-2019)
  • Scientific Council of the ICReDD Center of Excellence (Sapporo, Japan) (2019-2029)
  • President of the organizing committee of the International Congress of Quantum Chemistry, ICQC, Menton 2018
Ii. Research activities
One of the transition states of the Grignard reaction determined by the ab initio molecular dynamics (AIMD) method

The mechanism of Grignard's reaction, discovered in 1900, remained mysterious to this day. The ab-initio molecular dynamics method made it possible to determine this taking into account the dynamics of the solvent, an essential factor. The reaction goes through several competitive paths involving various forms of the Grignard reagent. This work is carried out in collaboration with Michele Cascella of the Hylleraas Centre at the University of Oslo. We are now studying the influence of experimental conditions (salts, solvent…)

Research topics Collaborations & Contracts Research topics For most of her career, Odile Eisenstein has been interested in studying theoretical methods of the structure and reactivity of molecular systems in general involving transition metals. His work has contributed to a better understanding of chemical transformations, particularly in relation to homogeneous catalysis. Throughout her career, she has collaborated with groups of experimentalists working in many countries. Her scientific career having begun in the early 1970s, she saw the evolution of computational methods and subjects studied with a drastic shift towards more quantitative methods from the20th to the21st century. For her part, she highlighted the interpretation of the results, which she considered essential for interaction with the experimenters. Important improvements in theoretical methods allowed him to provide important information on the reaction mechanism of olefin metathesis with Schrock complexes (Coll. C. Copéret and X. Solans Monfort). The principles thus identified made it possible to make the metathesis reaction enantioselective (Schrock and Hoveyda). In recent years, she has shown that NMR chemical shifts can inform understanding of the reactivity of the species studied when the anisotropy of chemical displacement was considered. The first studies were developed on complexes of type d0 MLnR by measurement and calculation of chemical displacements in NMR of the solid of C 13 (Coll. C. Raynaud and C. Copéret). Other reactions and atoms are studied by Copéret. She continues her interest in NMR in the case of halogen interaction (Coll. C. Raynaud, R. N. Perutz (York), A. Castro). In recent years, she has approached the study of the structure and reactivity of alkaline earth organometallics in solution by ab initio molecular dynamics to correctly account for solvent dynamics, a determining factor in these reactions (Coll. M. Cascella, Hylleraas center, University Oslo). A mechanism of the Grignard reaction was therefore proposed 120 years after its discovery. Still in collaboration with M. Cascella, she now studies the analogues of the reaction (salt effect, organic/polar solvent mixture etc. Collaborations & Contracts

Co-responsible with Michele Cascella of a research contract of the Norwegian National Research Fund (NFR) of 1.1 M€ "MetalSynergy" for the study of the reactivity of organic complexes of alkalins and alkalino earths. (2021-2026)

Iii. Scientific production