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Portail > Offres > Offre UMR5182-CARMIC-002 - H/F Modélisation de la diffusion de molécules par mécanique moléculaire

H/F Modeling the diffusion of molecules using molecular mechanics

This offer is available in the following languages:
Français - Anglais

Date Limite Candidature : vendredi 12 août 2022

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General information

Reference : UMR5182-CARMIC-002
Workplace : LYON 07
Date of publication : Friday, July 22, 2022
Type of Contract : FTC Scientist
Contract Period : 16 months
Expected date of employment : 1 October 2022
Proportion of work : Full time
Remuneration : 2690 € - 3820€ gross per month
Desired level of education : PhD
Experience required : 1 to 4 years


The postdoc will be in charge of modelling the diffusion through a ligand layer of reactants and products from the bulk liquid to the metallic surface of the catalyst. He/She will interact with our experimental partners and the PhD student working on the reactivity of glyceorl at the metallic surface.


- Etablishing a simulation workflow
- Performing the simulations on a HPC center
- Collecting and analysing data
- Reporting the results in meetings
- Proposing new lines of research based on the discussion with our partners
- Writing scientific articles
- Presenting results in national and international conferences


- Atomistic simulations using force field and/or DFT on organic/metallic interfaces.
- Scripting abilities (python, bash) to analyse results of simulations
- Expertise in using programs such as CP2K
- Using HPC facilities
- Writing scientific articles

Work Context

In the context of the ANR project GLYNANO, we will design in silico ligand-decorated metal nanoparticles to catalyze alcohol amination. Two aspects are key in the reactivity of decorated nanoparticles: (i) diffusion through the ligand layer of the reactants and products (and possible poisoning species) (ii) reactivity of the catalytic site made of surface metallic atoms surrounded by a ligand pocket. They will be investigated in collaboration with our experimental partners and a PhD student working in DFT simulations.

Constraints and risks


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