The group “Theory and Modelling” at the University of Evry-Paris Saclay (LAMBE, UMR CNRS 8587) is currently seeking candidates for PhD positions. Deadline for applications is 11th April 2016, for starting dates in Sept-Oct 2016.

The group is internationally recognized for its expertise in ab initio molecular dynamics simulations (AIMD: DFT-MD, MP2-MD, semi empirical-MD, QM-MM-MD), with original research activities in the gas phase, liquid phase and at interfaces between solids and liquids & between liquids and air. 4 ANR funding are currently active, 2 of them in collaborative works with the USA, 1 with Germany, and 1 with IFPEN petroleum company.

4 PhD positions are opened and are described in more details on the website of the Paris-Saclay Doctoral School “Chemical Sciences” 2MIB (, click on ‘Sujets de Thèse’ & ‘Offre de sujets de projets doctoraux’). Subjects are described in French and in English.

Opened research topics for PhDs are:

– Ab initio molecular dynamics (DFT-MD, AIMD) for anharmonic vibrational spectroscopy of gas phase molecules and clusters. Director : Prof Marie-Pierre Gaigeot, Contact

– Ab initio molecular dynamics simulations (AIMD) of solid/liquid and liquid/air nanometric interfaces : structures, dynamics, chemical reactivity, vibrational spectroscopy at heterogeneous interfaces. Director : Prof Marie-Pierre Gaigeot, Contact

– Theoretical mass spectrometry of proteins. Director : Dr Riccardo Spezia, Contact

– Synthesis of molecules with astrophysical interest by molecular dynamics simulations. Director : Dr Riccardo Spezia, Contact

We welcome candidates with background in Chemistry, Physics, Chemical-Physics, Master courses with a large component in theory and simulations, good knowledge in solid state physics would be a plus for one of the subjects, knowledge of one coding langage would be welcome.


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