Missions

The postdoctoral researcher will contribute to the ANR-funded Pi-CANTHERM project, which aims to design, model, and predict the performance of new n‑type organic thermoelectric materials based on π‑conjugated small molecules and their solids. The work focuses on establishing robust structure–property–performance relationships that guide molecular and materials design.
The researcher will develop and operate a reproducible computational workflow that combines molecular and periodic electronic-structure calculations, and when appropriate time‑dependent methods. The workflow will be used to determine geometries and relative stabilities; to compute frontier energy levels, electron affinities, ionisation energies, reorganisation energies, and other descriptors linked to n‑type behaviour; and to quantify charge‑transport indicators such as electronic couplings, bandwidths, effective masses, and mobility trends as a function of molecular packing. Using these results, the researcher will estimate the Seebeck coefficient, the electrical conductivity, and the thermal conductivity, and assess how changes in molecular structure, packing, and doping influence these properties.
Key tasks include in‑silico screening of candidate acceptors and substitution patterns; sensitivity studies on packing motifs, side‑chain engineering, and dopant or counter‑ion effects; preparation of ranked shortlists of promising molecules with quantitative estimates and uncertainty ranges; and close iteration with experimental partners to validate predictions and refine models. The position also includes maintaining version‑controlled scripts and input files, curating datasets for reproducibility, preparing reports and manuscripts, and presenting results in project meetings and conferences.

Activités

• Perform quantum‑chemical calculations on organic small molecules and π‑conjugated systems.
• Conduct periodic DFT simulations to explore electronic band structures and transport.
• Analyse charge transport, thermoelectric coefficients, and structure–property relationships.
• Collaborate closely with experimental partners for model validation.
• Contribute to publications, reports, and dissemination of project results.

Compétences

• PhD of less than two years in chemistry with specialisation in computational or theoretical chemistry.
• Strong expertise in electronic‑structure calculations (molecular and periodic DFT).
• Experience with modelling organic semiconductors and charge‑transport properties.
• Familiarity with codes such as Gaussian, VASP, CRYSTAL, Quantum ESPRESSO, or equivalent.
• Ability to collaborate in an interdisciplinary environment and to communicate results clearly.
• Scientific writing skills and autonomy.

Contexte de travail

The appointed researcher will join the Computational and Theoretical Chemistry team within the CAPT division at IPREM (UMR 5254), a joint CNRS–UPPA unit based in Pau (Hélioparc campus). IPREM brings together more than 300 researchers, engineers, and students working across analytical chemistry, physico‑chemistry, environmental science, and materials science. CAPT combines quantum chemistry, molecular dynamics, and scientific computing with complementary experimental activities, making it a natural setting for modelling‑led research on functional organic materials.
IPREM provides a comprehensive environment that couples high‑performance computing with instrumental platforms integrated in the UPPA‑Tech network. Five platforms are directly supported by IPREM: POLYCaTS (polymer analysis and characterisation), I³ (Inorganic–Isotopy–Imaging), ECOMES (emerging contaminants, speciation, and omics), Surface and Interface Characterisation, and Microbiological Characterisation. Together they enable an end‑to‑end workflow from molecular design and simulation to multi‑scale characterisation.

The work will be conducted in close collaboration with the Pi‑CANTHERM partners:
– Institut Charles Gerhardt de Montpellier (ICGM, UMR 5253) — Prof. Claude Niebel (project coordinator), Prof. Françoise Serein‑Spirau, Dr Thibaut Jarrosson, Dr Mickaël Beaudhuin, Dr Romain Viennois, and Dr Jérôme Rouquette (molecular design, synthesis, and physico‑chemical studies);
– Institut d'Électronique et des Systèmes (IES, UMR 5214) — Assoc. Prof. Arnaud Vena, Prof. Alain Giani, Prof. Philippe Combette, and Assoc. Prof. Brice Sorli (device architecture, integration, and testing of thermoelectric modules).
More about IPREM: https://iprem.univ-pau.fr/en/home.html

Contraintes et risques

No particular risks. Occasional travel for project meetings may be required.