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PhD Position (H/F) Development and Application of Theoretical Models to drive the molecular engineering of dyes scaffolds biosynthetically produced

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

Date Limite Candidature : mercredi 8 février 2023

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General information

Reference : UMR8060-ILACIO-003
Nombre de Postes : 1
Workplace : PARIS 05
Date of publication : Wednesday, January 18, 2023
Scientific Responsible name : Ilaria Ciofini
Type of Contract : PhD Student contract / Thesis offer
Contract Period : 36 months
Start date of the thesis : 16 February 2023
Proportion of work : Full time
Remuneration : 2 135,00 € gross monthly

Description of the thesis topic

The PhD position will be devoted to the development and application of theoretical models providing sustainable solutions for the second phase of dye production - i.e. functionalization - of biosynthetically produced aromatic backbones. In particular, the candidate will 1) develop density functional theory (DFT) and time-dependent DFT (TD-DFT) models that accurately simulate perceived colors and apply them to determine the best functionalization targets; 2) explore from a theoretical point of view the possible photoactivated synthetic pathways that can be considered to obtain these target dyes
To this end, the candidate will be involved in the development of DFT-based approaches and their application. For this reason, the successful candidate should have a good theoretical background, preferably with a master's degree in physical chemistry/theoretical physics. Previous knowledge and experience in the development and/or application of DFT methods will be considered as an added value to any application.
This project is part of a collaborative ANR project and will also benefit from the collaboration with experimental partners providing data to validate the theoretical models.

Work Context

The research activity will be performed in the CTM team in the iCLeHS laboratory (UMR8060)

Constraints and risks

none

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