PostDoc Position at CEA Saclay in Computational Solid State NMR

A Postdoctoral position at the CEA Saclay / LSDRM in Tritium Solid State NMR and DFT-Molecular Modeling is available

A one-year postdoctoral position is available in the LSDRM group ( at CEA Saclay (20 km south-west of Paris) on a project funded

by a French national agency ANR (

We are currently seeking a motivated postdoctoral fellow to work on the methodology development based on Solid State NMR, Molecular Dynamics and DFT-computation of NMR shifts (including MAchine Learning approaches) to investigate the structural conformation of small molecules in self-assembled nanotubes.

The project focuses on diphenylalanine (PhePhe) and aims at first to validate new concepts based on long-range distance measurements using 3H MAS NMR (see ).

3H is a radioactive isotope of 1H but possess the highest gyromagnetic ratio among the NMR-active nuclei (532 MHz at 11.75T); 3H can be used therefore in high dilution to form ideal spin pairs. The low radiation from 3H permits ‘safe’ applications in MAS NMR experiments by using tightly sealed inserts in standard MAS NMR probe. Samples are prepared in dedicated installations in CEA Saclay. A 500WB DOTY 3H/1H/X XC4 MAS NMR probe is available for these non-standard experiments which are now routinely performed in our lab. For improving the NMR performances, we are currently acquiring a new probe 3H/1H with optimized 1H decoupling.

The recruited postdoctoral fellow will develop and optimize NMR experiments for 3H-3H distance measurements. The 3H-results will be complemented by conventional 13C and 15N NMR experiments from the corresponding labelled samples. In addition to NMR experiments, MD simulations and computations of NMR shifts (DFT-GIPAW and Machine Learning methods) will be carried out to assist in the data interpretation, including the determination of the molecular conformation within the nanotubes.

Applicants are expected to have a PhD degree in Physical Chemistry or Physics, and experience in solid-state NMR experiments.

Knowledge in computational methods for NMR is a clear asset.

The postdoctoral fellow will mainly work with Thibault Charpentier (

and Yves Boulard ( The successful candidate will be recruited for 12 months.

The net monthly salary will be between 2200 and 2500 €, depending on experience.

Preferred starting date: May-June 2019 (2 months are required for an administrative clearance in CEA).

For queries about the position and/or the lab, please send an email to Thibault Charpentier (


Thibault Charpentier
NIMBE UMR 3685, CEA, CNRS, Université Paris-Saclay,

CEA Saclay


Thibault Charpentier
CEA Saclay



91191 Gif-sur-Yvette, France
Tél: (33) 1 69 08 23 56 / 82 75
Fax: (33) 1 69 08 66 40