3 Nov 2023
Job InformationOrganisation/Company
CNRS
Department
Institut Charles Gerhardt Montpellier
Research Field
Chemistry » Physical chemistry
Chemistry » Computational chemistry
Researcher Profile
Recognised Researcher (R2)
Country
France
Application Deadline
23 Nov 2023 - 23:59 (UTC)
Type of Contract
Temporary
Job Status
Full-time
Hours Per Week
35
Offer Starting Date
2 Jan 2024
Is the job funded through the EU Research Framework Programme?
Not funded by an EU programme
Is the Job related to staff position within a Research Infrastructure?
No
Offer DescriptionPost-doc in computational chemistry within the framework of an ANR project on the combined experimental and theroretical studies of reduction of N2 to NH3 by Mo complexes
1° Calibration and benchmarking of the computational strategy (DFT calculations) to study intermediates along the catalytic process. 2° Natural bonding orbital (NBO) analysis of the electronic structure of the various complexes along the catalytic cycle. 3° Bond Energy calculations of the N-H bonds for the different types of intermediate (imido, amido, amino). 4° Computational study of the Coupled Proton Electron Transfer (CPET) mechanism for the reduction of N2 to NH3.
This study is a work package within an ANR funded project with participation from an experimental group expert in the synthesis of Mo complexes and their reactivity with N2 (N. Mezailles, Toulouse) on one hand, and an experimental group expert in electrochemistry and electrocatalysis (M. Robert, Paris). A strong synergy between the various partners is expected to rely on permanent dialog and capacity by all the persons involved to contribute to the project.
RequirementsResearch Field
Chemistry
Education Level
PhD or equivalent
Research Field
Chemistry
Education Level
PhD or equivalent
Languages
FRENCH
Level
Basic
Research Field
Chemistry » Physical chemistry
Years of Research Experience
1 - 4
Research Field
Chemistry » Computational chemistry
Years of Research Experience
1 - 4
Eligibility criteria
The candidate should be trained in computational chemistry and in particular in the field of computational modeling of reaction mechanisms with DFT calculations. Knowledge in the chemistry of transition metal complexes is required. Capacity to build an efficient dialog with experimental groups is expected.
Website for additional job details
https: // emploi.cnrs.fr/Offres/CDD/UMR5253-ERICLO2-001/Default.aspx
Work Location(s)Number of offers available
1
Company/Institute
Institut Charles Gerhardt Montpellier
Country
France
City
MONTPELLIER
Website
https: // emploi.cnrs.fr/Candidat/Offre/UMR5253-ERICLO2-001/Candidater.aspx
ContactCity
MONTPELLIER
Website
https:// www. icgm.fr
STATUS: EXPIRED