PhD (M/F) in theoretical chemistry

Job Description

Thesis Subject

A full-time 3-year PhD position is available in the Theoretical Inorganic Chemistry (Chimie Théorique Inorganique, CTI) team at the Institut des Sciences Chimiques de Rennes (ISCR) under the supervision of Dr. Rémi Maurice and Dr. Boris Le Guennic. The position is for three years starting October 2026. The project is dedicated to the theoretical study of photomagnetic molecular switches, in the context of a collaborative ANR project involving experimental chemists from Paris (PI: Rodrigue Lescouëzec), physicists from Rennes (PI: Eric Collet) and theoretical chemists from ISCR.

The collaborative project aims at synthesizing and characterizing photo-responsive molecules that display reversible changes in their physical properties. For this, a first idea consists in combining spin transition (from a low spin –LS– state to a high-spin –HS– metastable one) with electron transfer, based on FeCo cores. While the FeCo core in its Fe(II, LS)—Co(III, LS) state is closed-shell, it displays four unpaired electrons in its targeted metastable state, one on the Fe(III, LS) center and three in the Co(II, HS) one. By ligand adaptation, one may expect to modify the structure and energetics of the metastable state in such a way that the activation energy to transfer back to the ground state is enhanced, meaning that it becomes more stable, eventually up to room temperature.

In this context, theoretical calculations should help in understanding the nature of the relevant manyelectron states: the ground state, the metastable state, and also the excited states that are involved in the phototransition from the ground to the metastable state. As previously mentioned, the mestable state displays four unpaired electrons, one on the Fe(III, LS) center and three in the Co(II, HS). Thus, the Fe(III, LS) center may be the subject of orbital momentum and the Co(II, HS) center may be the subject of orbital momentum and/or zero-field splitting. The PhD student will therefore receive advance training on theoretical molecular magnetism to best characterize this situation in terms of effective models.

The nuclearity of the studied systems will range from one (mononuclear species) up to four (“squares”) and maybe even eight (“cubes”). Given this, various types of electronic structure theory calculations will be performed, from sophisticated wave function theory based ones to more common density functional theory ones. Spectral signatures, for instance in the IR domain, will also be computed. Because of the chemical complexity of the studied systems, key input from time-resolved spectroscopies performed by our collaborators will be considered to reduce the range of possibilities.

Your Work Environment

The PhD student will work in the Theoretical Inorganic Chemistry (Chimie Théorique Inorganique, CTI) team at the Institut des Sciences Chimiques de Rennes (ISCR). The CTI team gathers computational chemists and physicists (16 permanent staff members plus students and post-docs) with complementary skills, working with a broad set of quantum chemical tools, ranging from high precision ab initio wave function-based calculations to fast semi-empirical methods. The CTI team is interested in diverse type of systems, including molecular species, bulk materials and surfaces, mainly of experimental and societal interest. The CTI team provides a stimulating scientific environment, offering team meetings, invited seminars as well as regularly receiving internationally recognized visitors. The quantum chemistry codes necessary for the project are available together with considerable local, national and European computing resources.

Compensation and benefits

Compensation

2300 € gross monthly

Annual leave and RTT

44 jours

Remote Working practice and compensation

Pratique et indemnisation du TT

Transport

Prise en charge à 75% du coût et forfait mobilité durable jusqu’à 300€

About the offer

About the CNRS

The CNRS is a major player in fundamental research on a global scale. The CNRS is the only French organization active in all scientific fields. Its unique position as a multi-specialist allows it to bring together different disciplines to address the most important challenges of the contemporary world, in connection with the actors of change.

CNRS

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