Best regards,

Gilles Frapper 

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CDD Researcher post-doc fellow in Theoretical Chemistry - design of MOF (M/W)

Missions

The fellow will be recruited by the CNRS. He/she will develop and implement a methodology for the design of 2D and 3D coordination polymers from the sole knowledge of three molecular building block (metal centre, ligand, counter-ion). From the generated crystal structure, he/she will determine various properties thanks to quantum chemical methods (energy gap, thermodynamic, dynamical and thermal stabilities, etc.). Missions also include the frequent redaction of scientific reports and publication manuscripts in English. The fellow will contribute to the scientific animation of the research group, and may mentor student interns.

Activities

- implementation (likely in Python) of the algorithm dedicated to the construction of a crystal model of a coordination polymer (Metal-Organic Framework), starting from molecular building blocks
- applications of this method to research problems in chemistry;
- integration of this code to AutoGraFs and XtalOpt via a strong interaction with the associated developers teams (Trent U. UK, and UNC Charlotte, US) ;
- interfacing of the code to an evolutionary algorithm for the optimisation of crystal structures ;
- interaction with collaborators in an international consortium (Nottingham U. UK, Buffalo U. NY, UNC Charlotte, US) and the MagDesign ANR program team;
- installation and monitoring of calculation programs on national (GENCI) and local calculation facilities;
- mentoring of research interns.

Skills

- PhD in theoretical chemistry applied to materials, or in materials physics, or in applied computer sciences/mathematics for chemistry;
- knowledge in the conception of "crystal or molecular structure builder"
- deep knowledge in Python (or C++ or Fortran) and in Unix based systems;
- certified level of English skills, both spoken and written

Work Context

Works will be realised at the CNRS, Institut de Chimie des Milieux et Matériaux de Poitiers (IC2MP - UMR CNRS 7285) in the Catalysis and non conventional media team (https://ic2mp.labo.univ-poitiers.fr/). The fellow will belong to the Applied Quantum Chemistry group of IC2MP, and will work under the direction of the local scientific manager of the MagDesign project (ANR call 2022), Pr. Gilles FRAPPER (Orcid https://orcid.org/0000-0001-5177-6691) [email protected] 

Offer title : CDD Researcher post-doc fellow in Theoretical Chemistry - design of MOF (M/W) (H/F)
Reference : UMR7285-GILFRA-004
Number of position : 1
Workplace : POITIERS
Date of publication : 26 September 2023
Type of Contract : FTC Scientist
Contract Period : 12 months
Expected date of employment : 1 December 2023
Proportion of work : Full time
Remuneration : From 2905.76 to 3331.51€ per month (gross salary, including social security) depending on experience
Desired level of education : Niveau 8 - (Doctorat)
Experience required : 1 to 4 years
Section(s) CN : Physical chemistry, theoretical and analytic