3 May 2024
Job Information
- Organisation/Company
CNRS- Department
Institut de Chimie des Milieux et Matériaux de Poitiers- Research Field
Chemistry » Physical chemistry
Chemistry » Computational chemistry- Researcher Profile
First Stage Researcher (R1)- Country
France- Application Deadline
27 May 2024 - 23:59 (UTC)- Type of Contract
Temporary- Job Status
Full-time- Hours Per Week
35- Offer Starting Date
1 Oct 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 Description
Work will be conducted at the CNRS within the Institute of Chemistry of Media and Materials of Poitiers (IC2MP - UMR CNRS 7285), in the "Catalysis and non-conventional media" team, under the responsability of Dr. F. Guégan (PI of the QCTES ANR program). The project will be unfolded in strong collaboration with ISA and ILM (frequent and/or prolonged stays in Lyon). The candidate will be registered to the Rosalind Franklin doctorate school (University of Poitiers).
The PhD project falls within the frame of ANR project QCTES (Quantum Tools for and from Excited States, ANR-23-CE29-0023-01). Work will be conducted at the Institute of Chemistry of Media and Materials of Poitiers (IC2MP), in collaboration with the Analytical Sciences Institute of Lyon (ISA, Prof. C. Morell and Dr. G. Hoffmann) and the Institute for Light and Matter (ILM, Prof. A. Allouche). The objective of this PhD project is the development and use of conceptual DFT descriptors involving excited states for the description of reactivity and selectivity. A first part of the project will be devoted to the development and implementation of polarisation descriptors in the excited states (computer programming), and to the application of these quantities to photochemical reactions (Woodward-Hoffmann rules, Paterno-Büchi cycloadditions). A second part will be devoted to the study of the quantification of reactivity by conceptual DFT descriptors (noticeably including polarisation through excited states) and of the impact of conformation equilibria on the computed values. This project is fundamental and aims at a double development within the frame of conceptual DFT: extending it to the realm of excited states (inaccessible at the moment), and understanding the reasons behind its apparent difficulty in affording a reliable and generic quantification of reactivity in first principles.
Requirements
- Research Field
- Chemistry
- Education Level
- Master Degree or equivalent
- Research Field
- Chemistry
- Education Level
- Master Degree or equivalent
- Languages
- FRENCH
- Level
- Basic
- Research Field
- Chemistry » Physical chemistry
- Years of Research Experience
- None
- Research Field
- Chemistry » Computational chemistry
- Years of Research Experience
- None
Additional Information
Additional comments
The candidate should have a master in theoretical or physical chemistry, or in molecular modelling. He/she should have acquired a research experience in theoretical chemistry and/or molecular modelling. A taste for theoretical developments and programming (from the equation to code) is asked. Applicants should include a detailed resume and at least one recommandation letter from a former supervisor.
- Website for additional job details
https://emploi.cnrs.fr/Offres/Doctorant/UMR7285-FREGUE-002/Default.aspx
Work Location(s)
- Number of offers available
- 1
- Company/Institute
- Institut de Chimie des Milieux et Matériaux de Poitiers
- Country
- France
- City
- POITIERS
- Geofield
Where to apply
- Website
https://emploi.cnrs.fr/Candidat/Offre/UMR7285-FREGUE-002/Candidater.aspx
Contact
- City
POITIERS- Website
http://ic2mp.labo.univ-poitiers.fr/
STATUS: EXPIRED