One Post-doc position, starting as soon as possible, is available in the field of Theoretical Chemistry at the Laboratory of Chemistry, Ecole Normale Supérieure de Lyon, France. Net salary between 2100-2300/month depending on experience. Position is for 18 months.

The research project concerns the modeling of the solvent in a QM/MM molecular dynamic simulation. Indeed, most of the standard approaches resort to a static definition of the QM/MM partitioning: one molecule is either MM or QM.

However, when dealing with reactions in solution, this can be a problem: some solvent molecule can become reactants or can act as electron attractors through hydrogen bonding for example. In order to deal with such cases, we want to implement the adaptive QM/MM scheme recently proposed by Bulo et al.

(DOI:10.1021/ct900148e) into CPMD.

The scheme will then be applied to the study of organic and biochemical reactions. One important application will be the mechanistic study of the imine formation in water under different pH conditions. This textbook reaction is of the utmost importance not only in organic synthesis, but also in the context of DNA damage.

Applicants are expected to have a good background in either quantum chemistry or molecular dynamics. Knowledge of CPMD or CP2K is a requirement. Fluency in a high-level programming language, such as FORTRAN90 or/and Python would be a definite plus.

Lyon's listing by UNESCO as a World Heritage Site gives recognition to the long history heritage of the city. It is also recognized for its gastronomy and last but not least, Lyon is a vivid city with thousands of students.

Motivated candidates are invited to send their CV, including a short motivation for carrying out this project, list of publications, abstract of research results (1 page) and two recommendation letters by e-mail (preferred format pdf or plain text) to: