Theory of The Complex Luminescence Properties of

Il y a 2 mois

Rennes, France Université de Rennes Institut des Sciences Chimiques de Rennes Temps plein

**Theory of the complex luminescence properties of actinides**:

- Réf **ABG-122986**
- Sujet de Thèse- 17/04/2024- Contrat doctoral- Université de Rennes / Institut des Sciences Chimiques de Rennes- Lieu de travail- Rennes - Bretagne - France- Intitulé du sujet- Theory of the complex luminescence properties of actinides- Champs scientifiques- Chimie

**Description du sujet**:
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 2024. The project is dedicated to the theoretical exploration of the complex luminescence properties of the actinides by means of advanced quantum chemistry methods.

The theoretical description of the luminescence properties of compounds containing actinides is particularly complex since it requires an adequate treatment of electronic correlation and relativistic effects, and this on an ensemble of quantum states of different nature. However, there is a major challenge in understanding these properties and more broadly all the physicochemical properties of the actinides since these are elements (i) naturally present in environment, (ii) present in the electronuclear cycle as fuel and thus also as waste, (iii) used as a target materials to produce superheavy elements and (iv) certain isotopes are of potential interest for nuclear medicine, be it for diagnosis, targeted therapy, or both (“theranostics”).

Although theoretical studies are available concerning the luminescence of uranyl compounds [1], comprising uranium(VI), no systematic and detailed study has yet been achieved in cases for which the reference ground state of the actinide atom bears one f electron or more. The reason for this is quite simple, it means that this ground state already cannot be described by a so-called “single-determinant” approach, which means that routine methods of quantum chemistry such as DFT and TD-DFT are not methods of choice in this case.

An additional theoretical difficulty comes more generally from the lack of data available for the actinides and in particular for the rarest ones, both from the experimental and the theoretical points of view. Preliminary work carried out within the framework of ANR CHESS, led by Dr. Rémi Maurice, has enabled to show that most of the basis functions predefined and available in the major codes of quantum chemistry are unsuitable for describing the targeted transitions, for instance the 6d1 to 5f1 one associated with the luminescence of protactinium(IV) or also of uranium(V). It is in fact necessary to use basis functions have been generated to describe configurations differing in the respective occupations of levels 5f and 6d of the actinides [3], a situation which does not occur if the bases have only been optimized to describe the ground state and only certain types of excited states.

The thesis project will consist in three main steps:
1. A first methodological study based on absorption properties (vertical transitions) aiming at validating calculation protocols and basis functions for different actinides at different oxidation degrees of interest. This phase may include recontraction of known basis sets and/or generation of new basis sets for a finer description of absorption and thus also supposedly of luminescence.

2. A second methodological study targeting more specifically luminescence properties. The calculation protocols will be validated when applicable by comparison with experimental data. Otherwise, the dependence of the results on the computational degrees of freedom will be studied, and simplified protocols validated on the basis of the most precise calculations that we will be capable of handling.

3. A systematic study of the luminescence properties of a significant number of compounds, for which the luminescence properties are known (fine interpretations) or not (tentative predictions).

These studies will be notably grounded on relativistic and multiconfigurational wave function theory calculations, in line with the experience of the team [3]. In addition, the numerical determination of the excited-state geometries will potentially require the development of new in-house tools.

[1] H. Oher, F. Réal, T. Vercouter, V. Vallet, Inorg. Chem. 2020, 59, 5896-5906.
[2] B. O. Roos, R. Lindh, P.Å Malmqvist, V. Veryazov, P.O. Widmark, Chem. Phys. Lett. 2005, 409, 295.
[3] N. Zhutova, F. Réal, E. Renault, V. Vallet and R. Maurice, Phys. Chem. Chem. Phys. 2023, 25, 24603.

**Prise de fonction**:

- 01/10/2024**Nature du financement**:

- Contrat doctoral**Précisions sur le financement**:
**Présentation établissement et labo d'accueil**:

- Université de Rennes / Institut des Sciences Chimiques de RennesThe PhD student will work in the Theoretical Inorganic Chemistry (Chimie Théorique Inorg

  • Impact of Sympathetic Autonomic Innervation of The

    il y a 1 mois

    Rennes, France Institut Nutrition, Métabolismes et Cancer (INSERM, Univ Rennes, INRAe) Temps plein

    **Impact of sympathetic autonomic innervation of the tumor microenvironment on the progression of human hepatocellular carcinoma.**: - Réf **ABG-122255** - Sujet de Thèse- 04/04/2024- Contrat doctoral- Institut Nutrition, Métabolismes et Cancer (INSERM, Univ Rennes, INRAe)- Lieu de travail- RENNES - Bretagne - France- Intitulé du sujet- Impact of...

  • Head of The Biology Department

    il y a 1 mois

    Rennes, France Bioprojet Biotech Temps plein

    Bioprojet Biotech, pharmaceutical research and development center of the Bioprojet laboratory, is recruiting for its site based in Rennes (35) its: Head of the Biology Department - M/F Within the research center which hosts 45 scientists, the biology department develops new research targets by cloning, evaluates chemically synthesized molecules in vitro on...

  • Synthesis of Biosourced Surfactants Using Green

    il y a 1 mois

    Rennes, France Ecole Nationale Supérieure de Chimie de Rennes - Institut des Sciences Chimiques de Rennes Temps plein

    **Poste et missions**: Surfactants are present in the majority of manufactured products because they have wetting, solubilizing, detergent or emulsifying properties sought in many fields such as cosmetics, detergents, agrochemistry, construction and public works or paints. They are most often derived from petrochemicals, are not biodegradable and are highly...

  • Range Improvement of Electromagnetic Cyberattacks

    il y a 1 mois

    Rennes, France Université de Rennes 1 Temps plein

    **Range Improvement of Electromagnetic Cyberattacks Thanks to Hardware Trojans and Optimal Coupling**: - Réf - **ABG-110922** - Sujet de Thèse- 08/02/2023- Contrat doctoral- Université de Rennes 1- Lieu de travail- Rennes - Bretagne - France- Intitulé du sujet- Range Improvement of Electromagnetic Cyberattacks Thanks to Hardware Trojans and Optimal...

  • Researcher in the field of Power Electronics – Magnetic components

    il y a 4 semaines

    Rennes, France Mitsubishi Electric R&D Centre Europe - France Temps plein

    Context and description:MITSUBISHI ELECTRIC is one of the leading manufacturers of power electronics related products from components such as semiconductor power devices to systems such as HVDC systems. As MITSUBISHI ELECTRIC Group’s subsidiary, MITSUBISHI ELECTRIC R&D CENTRE EUROPE includes a research division specialised in Power Electronics, in...

  • Researcher in the field of Power Electronics – Magnetic components

    il y a 4 semaines

    Rennes, Ille-et-Vilaine, France Mitsubishi Electric R&D Centre Europe - France Temps plein

    Context and description:MITSUBISHI ELECTRIC is one of the leading manufacturers of power electronics related products from components such as semiconductor power devices to systems such as HVDC systems. As MITSUBISHI ELECTRIC Group’s subsidiary, MITSUBISHI ELECTRIC R&D CENTRE EUROPE includes a research division specialised in Power Electronics, in...

  • Researcher in the field of Power Electronics – Magnetic components

    Il y a 2 mois

    Rennes, France Mitsubishi Electric R&D Centre Europe - France Temps plein

    Context and description:MITSUBISHI ELECTRIC is one of the leading manufacturers of power electronics related products from components such as semiconductor power devices to systems such as HVDC systems. As MITSUBISHI ELECTRIC Group’s subsidiary, MITSUBISHI ELECTRIC R&D CENTRE EUROPE includes a research division specialised in Power Electronics, in...

  • Researcher in the field of Power Electronics – Magnetic components

    il y a 21 heures

    Rennes, France Mitsubishi Electric R&D Centre Europe - France Temps plein

    Context and description:MITSUBISHI ELECTRIC is one of the leading manufacturers of power electronics related products from components such as semiconductor power devices to systems such as HVDC systems. As MITSUBISHI ELECTRIC Group’s subsidiary, MITSUBISHI ELECTRIC R&D CENTRE EUROPE includes a research division specialised in Power Electronics, in...

  • Development of Self-healing Eco-mortars

    il y a 1 mois

    Rennes, France Institut National des Sciences Appliquées de Rennes (INSA Rennes) Temps plein

    **Development of self-healing eco-mortars**: - Réf - **ABG-114645** - Sujet de Thèse- 23/05/2023- Autre financement public- Institut National des Sciences Appliquées de Rennes (INSA Rennes)- Lieu de travail- Rennes - Bretagne - France- Intitulé du sujet- Development of self-healing eco-mortars- Champs scientifiques- Génie civil, BTP -...

  • Researcher in the field of Inverter Systems for Motor Drive applications

    il y a 2 semaines

    Rennes, France Mitsubishi Electric R&D Centre Europe - France Temps plein

    Context and description:MERCE is committed to research technologies in the field of power electronics. We are passionate about creating innovative and dependable electric power systems that offer exceptional performance and efficiency. Our goal is to deliver the most effective and cutting-edge technology solutions to an energy-wise society.Conducting...

  • Researcher in the field of Inverter Systems for Motor Drive applications

    il y a 3 semaines

    Rennes, Ille-et-Vilaine, France Mitsubishi Electric R&D Centre Europe - France Temps plein

    Context and description:MERCE is committed to research technologies in the field of power electronics. We are passionate about creating innovative and dependable electric power systems that offer exceptional performance and efficiency. Our goal is to deliver the most effective and cutting-edge technology solutions to an energy-wise society.Conducting...

  • Researcher in the field of Inverter Systems for Motor Drive applications

    il y a 22 heures

    Rennes, France Mitsubishi Electric R&D Centre Europe - France Temps plein

    Context and description:MERCE is committed to research technologies in the field of power electronics. We are passionate about creating innovative and dependable electric power systems that offer exceptional performance and efficiency. Our goal is to deliver the most effective and cutting-edge technology solutions to an energy-wise society.Conducting...

  • Researcher in the field of Inverter Systems for Motor Drive applications

    Il y a 2 mois

    Rennes, France Mitsubishi Electric R&D Centre Europe - France Temps plein

    Context and description:MERCE is committed to research technologies in the field of power electronics. We are passionate about creating innovative and dependable electric power systems that offer exceptional performance and efficiency. Our goal is to deliver the most effective and cutting-edge technology solutions to an energy-wise society.Conducting...

  • 23-030 Machine Learning Synthesis of Metasurfaces

    il y a 1 mois

    Rennes, France CNES - Centre National d'Etudes Spatiales Temps plein

    Doctorat, 36 mois - Temps plein - Moins de 2 ans d’expérience - Master, DESS, DEA, Bac+5 - Telecommunications **Mission**: A reflecting metasurface (RMS) is a panel covered by elementary cells and reflecting an incident wave. By properly controlling the reflection at each cell, it is possible to produce a desired radiation pattern. RMS have received a...

  • Head of Bachelor Studies

    il y a 1 mois

    Rennes, France Rennes School of Business Temps plein

    En tant que Head of Bachelor Studies Rennes sur le campus de Rennes, vous êtes le pilier de l'équipe dédiée aux Etudes, dont le rôle est d’assurer une expérience pédagogique de premier plan aux 1000 étudiants du BIM sur le campus rennais. **Vos missions principales consistent à**: - accompagner les étudiants vers la diplomation, grâce à un...

  • Head of Data Office

    il y a 7 jours

    Rennes, France Symrise Temps plein

    **About Us** Symrise is a global supplier of fragrances, flavors, food, nutrition, and cosmetic ingredients. Its clients include manufacturers of perfumes, cosmetics, food and beverages, pharmaceuticals and producers of nutritional supplements and pet food. Its sales of € 3.8 billion in the 2021 fiscal year make Symrise a leading global provider....

  • Global Head of People

    il y a 1 mois

    Rennes, France Canonical - Jobs Temps plein

    Canonical seeks an exceptional People leader to help us define the 21st century digital workplace as part of our mission to be the best software company in an open source world. Experience of leading a Global People team within the Technology sector is essential to this role, along with significant exposure to Senior Leadership teams and C-Suite level. We...

  • Engineering Position On Differents Aspects of

    il y a 1 mois

    Rennes, France Inria Temps plein

    Le descriptif de l’offre ci-dessous est en Anglais_ **Type de contrat **:CDD**Niveau de diplôme exigé **:Bac + 5 ou équivalent**Fonction **:Ingénieur scientifique contractuelA propos du centre ou de la direction fonctionnelle The Inria Rennes - Bretagne Atlantique Centre is one of Inria's eight centres and has more than thirty research teams. The...

  • Molecular Modelling of Biomimetic Composite

    il y a 4 semaines

    Rennes, France Institut de Physique de Rennes Temps plein

    **Molecular modelling of biomimetic composite membranes for nanofiltration**: - Réf - **ABG-112021** - Sujet de Thèse- 13/03/2023- Autre financement public- Institut de Physique de Rennes- Lieu de travail- Rennes - Bretagne - France- Intitulé du sujet- Molecular modelling of biomimetic composite membranes for nanofiltration- Champs scientifiques-...

  • Phd Position F/m Learning-based Control of An

    il y a 1 mois

    Rennes, France Inria Temps plein

    Le descriptif de l’offre ci-dessous est en Anglais_ **Type de contrat **:CDD **Niveau de diplôme exigé **:Bac + 5 ou équivalent **Fonction **:Doctorant **A propos du centre ou de la direction fonctionnelle**: The Inria Centre at Rennes University is one of Inria's eight centres and has more than thirty research teams. The Inria Centre is a major and...