The ‘Theory and Modeling’ group of Prof Marie-Pierre Gaigeot at the University of Evry-University Paris Saclay in France is seeking PhD candidates on one of the following Theoretical and Computational Chemistry research, all subjects are detailed in the attached file.

Our research is based on AIMD/DFT-based molecular dynamics simulations, with extensions to classical FF-MD molecular dynamics for certain subjects described below:

-AIMD/DFT-MD of nanometric solid/liquid water interfaces for material design, within the context of new energies, more efficient heterogeneous catalysis, electrolytes/pollutants transport
-AIMD/DFT-MD of tunable charged/hydrophilic/hydrophobic air/water and solid/water interfaces, in direct relation with interfacial vibrational spectroscopy
-Characterization of gas phase biomolecules involved in diseases: synergy AIMD/DFT-MD and THz vibrational spectroscopy.
-Bi-disciplinary research on the implementation of Graph Theory and Machine Learning methods into Theoretical and Computational Chemistry

The ‘Theory and Modeling’ group of Prof Marie-Pierre Gaigeot is currently composed of 6 permanent academic researchers, 4 PhDs, 2 Post-Docs, 1 Engineer in informatics, 4 Master students, 2-3 foreign visitors/year over several weeks. Our group is internationally recognized and funded by several French national ANR and LABEX research schemes, e.g. bilateral ANR-NSF/USA, ANR-DFG/Germany & LABEX CHARM3AT, by Genopole, amongst others. Our group leads numerous international collaborations, in particular with leader experimentalists in the domains of vibrational spectroscopies and development of new materials for the energy (e.g. USA, The Netherlands, Germany, China, France).

To apply: contact Marie-Pierre Gaigeot at by sending a CV, a letter of motivation, including the motivation for one of the research subjects, transcripts of marks for L1-L3, M1 and M2, indicating your ranking, and 2 names of personalities to contact for recommendation. The PhD funding is obtained by a ‘concours/entrance test’ hold in May 2019 by the Doctoral School 2MIB ‘Chemical Sciences’ of the University Paris-Saclay, hence requiring high marks for the pre-selection and a further oral presentation.
The ultimate deadline for application is mid-April 2019.

The candidate must have graduated in one of the domains of Chemistry, Physics, Physical-Chemistry, Materials, University or High Engineer School. The candidate must be interested by applications and developments, by partnerships and collaborations with experimentalists, by coding (e.g. Fortran, C/C++, python), by being part of a multi-lingual/multi-cultural group, by being at the interface between disciplines.