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PhD thesis (M/W) in theoretical chemistry : Modelling and simulation of vibrational spectra of chlorophills in their fundamental and excited states M/F.

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

Date Limite Candidature : lundi 4 juillet 2022

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General information

Reference : UMR5254-SOPPUY-046
Workplace : PAU
Date of publication : Monday, June 13, 2022
Scientific Responsible name : Philippe CARBONNIERE / Aurélien DE LALANDE
Type of Contract : PhD Student contract / Thesis offer
Contract Period : 36 months
Start date of the thesis : 15 September 2022
Proportion of work : Full time
Remuneration : 2 135,00 € gross monthly

Description of the thesis topic

Description : Solar energy is a renewable and abundant energy that can be considered as one of the most promising energies of the future. Nature in the course of evolution has modeled a very efficient system to use this energy : photosynthesis. The initial reaction scheme involves a charge separation in chlorophyll molecules which is not well understood, especially why the quantum yield of this step is close to unity. Investigating the vibrational and vibronic spectra of such systems is one of the experimental technics allowing a better understanding of this mechanism. The present job consists in a theoretical support for attribution by simulating these vibrational spectra with the tools of quantum chemistry. More specifically the selected candidates will simulate vibrational spectra from analysis of molecular dynamics trajectories in different electronic states. To this respect, the candidate will be required to actively participate in the coding of vibrational treatment from time dependent methods on the deMon2k software.

Profil required : A master 2 degree in physical chemistry or equivalent. A first experience in quantum chemistry calculations and use of molecular visualization tools, in Linux/Unix environment. An experience or interest in scientific programming is a valuable asset.
Skills acquired: A knowledge of the mechanisms at the quantum level that operate in chlorophylls for energy production through photosynthesis. An expertise in the use of quantum computational tools for the localization of excited states. An expertise in anharmonic vibrational treatments. An expertise in scientific programming in quantum chemistry software. A learning in the organization of work to complete a research project: development of methods and tools to obtain concrete results, starting from an idea. An experience in collaborative work between different research structures with distinct expertise. A strong experience in oral and written communication of results in French and English languages.

Supervisors : Aurélien de Lalande (ICP, Saclay) : aurelien.de-la-lande@universite-paris-saclay.fr, Philippe Carbonnière (IPREM, Pau) : philippe.carbonniere@univ-pau.fr

Work Context

Work context : Te job is a part of the ANR project ELECTROPHYLLE (ANR-21-CE50-0028) which gathers the know how of four instituts : institut des Sciences Moléculaires d'Orsay (ISMO, UMR 8214, Paris-Saclay), institut des Sciences du vivant Frédéric JOLIOT (JOLIOT, CEA, Paris, Saclay), institut de Chimie Physique (ICP, UMR 8000, Paris, Saclay), institut des Sciences Analytiques et de Physico-chimie pour l'environnement et les matériaux (IPREM, UMR 5254, Pau).

Constraints and risks

Workplace : Multisite : This is a multisite workplace : first part at ICP (Institut de Chimie Physique, Université de Paris Saclay). Second part at IPREM (Institut des Sciences Analytiques et de Physico-chimie pour l'environnement et les matériaux, Université de Pau et des Pays de l'Adour).

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