computational chemistry phd position in germany

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Jobs with Johannes Kästner

Want to join the Computational Chemistry Group?

We search for highly motivated people with a background in chemistry, physics, materials science, biochemistry, astrochemistry,  computer science (machine learning), or related fields and an interest in chemistry and computing. Projects oriented on applications and projects focused on method development are available. We value diversity in scientific areas and other aspects.

We offer successful candidates an intellectually challenging position in the inspiring atmosphere of an interdisciplinary team in the SimTech cluster of excellence , where we collaborate directly with people working in fields as diverse as mathematics, natural science, computer science, and engineering – theoreticians and experimentalists.

Excellent communication skills in English are a prerequisite. Knowledge of the German language is not required.

Open positions

• Post-doc positions: If you are interested in a postdoc (chemistry, modeling of catalysis, machine learning, astrochemistry, or experience with quantum computing), please get in touch with Johannes Kästner, and we will try to find funding.
• Ph.D. student positions: If you are interested in joining us as a Ph.D. student (chemistry, modeling of catalysis, or surface science, machine learning), don't hesitate to get in touch with Johannes Kästner, and we will try to find funding.
• Bachelor or Master theses (Masterarbeiten, Bachelorarbeiten) are always welcome! Topics are available on request or in our summary of topics .
• Project students: Students from Stuttgart who want to do their “Forschungspraktikum”, “Projektarbeit”, or similar in computational chemistry are welcome to look at our summary of topics or to contact Johannes Kästner directly.

If you are interested in Ph.D. or postdoc positions, please send your application (CV, list of publications, certificates of relevant university degrees, contact details for references) to the group leader, Johannes Kästner, or informally contact him.

Erhalten Sie Job-Alerts, die Ihren Präferenzen entsprechen.

4 PhD/ Doktorand/in Positionen im Computergestütze Chemie

Finden Sie PhD/ Doktorand/in Positionen im Computergestütze Chemie hier. Für die neusten Vakanzen registrieren Sie sich für die Job-Alerts.

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Full-time research and teaching assistant position in chemistry - Faculty of sciences

Reference : 2024/S244Application deadline: 27/06/2024 Start date : 01/10/2024Job DescriptionThis position is intended for candidates wishing to undertake a PhD in Science in the field of chemistry. The work includes two aspects: a research activit...

ICIQ Fully-Funded PhD Programme 2024 – SECOND CALL

The Fully-Funded PhD Programme offered by The Institute of Chemical Research of Catalonia (ICIQ) is aimed at exceptional graduate students from all over the world, to support their enrolment in a training and research programme in the field of che...

Doctoral researcher position in AI-assisted photosynthetic devices

We are seeking a doctoral researcher to join the Photosynthetic Microbes group led by Professor Yagut Allahverdiyeva. The positions are part of the PhotoFactory consortium, which has recently recei...

PhD position in computer-aided catalyst design

PhD position in computer-aided catalyst designThe Digital Chemistry Laboratory is led by Prof. Dr. Kjell Jorner at the Institute of Chemical and Bioengineering, within the Department of Chemistry a...

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PhD position in computational chemistry in Heidelberg

The Computational Carbon Chemistry (CCC) group at the Heidelberg Institute for Theoretical Studies (HITS gGmbH) and Heidelberg University seeks to fill one PhD position to work on the project entitled “Theoretical Investigation of Stability and Reactivity of Open-Shell N-Heteropolycycles” within the collaborative research centre SFB 1249 “N-Heteropolycycles as Functional Materials”  https://www.uni-heidelberg.de/fakultaeten/chemgeo/aci/gade/sfb1249/pages/.

We are looking for a highly motivated scientist to join the CCC at HITS and work on an interdisciplinary research project in collaboration with theoreticians and experimentalists from Heidelberg University and Karlsruhe Institute of Technology. Your research project will focus on the properties of open-shell nitrogen-containing heteropolycycles and employ a combination of quantum chemistry and machine learning with an ultimate goal to map the established structure-property relationships onto the vast chemical space of these fascinating species.

You will work in a dynamic research group and use state-of-the-art computational chemistry methods. A generous research budget is available, e.g. to attend conferences, as well as a competitive benefits package. You will be based at the Heidelberg Institute for Theoretical Studies, where you will find first-class research environment and outstanding computational infrastructure in a beautiful green setting on the banks of the Neckar river. For more information regarding working at HITS see  Working at HITS.

Successful PhD candidates should have a master’s degree in chemistry, physics or a related discipline, and an experience in chemical modelling and numerical simulations.

To apply, please provide a motivation letter, your CV including a publications list, relevant certificates/diplomas, and contact details of two referees.

Deadline for applications is February 15, 2020; the earliest starting date is March 1, 2020, negotiable.

Visit  https://www.h-its.org/research/ccc/jobs-ccc/  for more details on the position and application procedure. For more details about the CCC group visit  Computational Carbon Chemistry (CCC) . General inquiries should be sent directly to Dr. Ganna (Anya) Gryn’ova:  Dr. Ganna (Anya) Gryn’ova.

Quantum Information Portal and Wiki

Phd in quantum computing at covestro leverkusen/cologne germany, job type: , tags: .

• #quantum computing #quantum information #chemistry

Application deadline: 

Employer web page: .

We offer a fully funded three year PhD position in quantum computing for computational chemistry in an extraordinary environment.

During your doctorate, you will work in our quantum computing team (lead by Dr. Christian Gogolin) and computational quantum chemistry in the Digital Research & Development department of Covestro , while benefiting from the scientific environment at the University of Cologne , which will also grant the degree. The PhD will contribute to a BMBF (Bundesministerium für Bildung und Forschung – German ministry for education and research) funded research project in partnership with experimental quantum computing groups at the Universities of Mainz and Heidelberg . In addition there will be the opportunity to contribute to a multi-year collaboration between Covestro and Google AI Quantum . With this setup, you will get the opportunity to work on a cutting edge technology and do basic science and research, but will also acquire industry experience.

In your three years here you will be a part of the diverse, international, and interdisciplinary Digital R&D team at Covestro and will perform the following tasks:

- You will learn about quantum computing and work on quantum algorithm development and quantum programming through hands on experience - You will learn and apply classical computational chemistry methods - You will collaborate with people towards the goal of pushing boundaries in quantum computing research - Moreover, you will contribute to estimating and realizing the potential of quantum computing for research and development in the chemical industry - As an additional benefit you will acquire scientific programming, software development, and high performance computing skills - Finally, you will communicate the results of your work to the team and publish them in scientific journals for the wider research community

This position is designed for three years, with a flexible starting date. Review of applications will start immediately.

WHAT YOU OFFER

- You are a curious person and strongly interested in doing research - You hold a Master’s degree in Computer Science, Physics, Chemistry, Mathematics, Data Science or similar, or have comparable relevant prior experience in these areas - You have experience with software development in Python, and have already experimented with one of the quantum computing libraries - You have experience with and interest in learning software development workflows and tools - To complete your profile, your command of English is excellent

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71 Best universities for Computational Chemistry in Germany

Updated: February 29, 2024

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Below is a list of best universities in Germany ranked based on their research performance in Computational Chemistry. A graph of 2.49M citations received by 71.7K academic papers made by 71 universities in Germany was used to calculate publications' ratings, which then were adjusted for release dates and added to final scores.

We don't distinguish between undergraduate and graduate programs nor do we adjust for current majors offered. You can find information about granted degrees on a university page but always double-check with the university website.

1. Karlsruhe Institute of Technology

For Computational Chemistry

2. University of Munster

3. Technical University of Munich

4. University of Erlangen Nuremberg

5. University of Bonn

6. University of Stuttgart

7. Ruhr University Bochum

8. Heidelberg University - Germany

9. Free University of Berlin

10. Friedrich Schiller University of Jena

11. Technical University of Berlin

12. Goethe University of Frankfurt am Main

13. Johannes Gutenberg University Mainz

14. University of Marburg

15. RWTH Aachen University

16. University of Munich

17. University of Wurzburg

18. Humboldt University of Berlin

19. Darmstadt University of Technology

20. University of Gottingen

21. Dresden University of Technology

22. University of Freiburg

23. Heinrich Heine University of Dusseldorf

24. University of Ulm

25. University of Regensburg

26. University of Bielefeld

27. University of Cologne

28. University of Leipzig

29. University of Hamburg

30. University of Tubingen

31. Braunschweig University of Technology

32. University of Duisburg - Essen

33. University of Paderborn

34. TU Dortmund University

35. Saarland University

36. University of Bremen

37. Technical University of Kaiserslautern

38. University of Potsdam

39. Kiel University

40. Leibniz University of Hanover

41. University of Rostock

42. University of Bayreuth

43. Martin Luther University of Halle-Wittenberg

44. University of Giessen

45. University of Konstanz

46. Chemnitz University of Technology

47. University of Wuppertal

48. Jacobs University Bremen

49. University of Augsburg

50. Darmstadt University of Applied Sciences

51. Osnabruck University

52. Carl von Ossietzky University of Oldenburg

53. Clausthal University of Technology

54. Freiberg University of Technology

55. University of Siegen

56. University of Kassel

57. Hamburg University of Technology

58. Ilmenau University of Technology

59. Folkwang University of the Arts

60. University of Greifswald

61. Bauhaus - University Weimar

62. Otto von Guericke University of Magdeburg

63. University of Lubeck

64. Aachen University of Applied Sciences

65. Munich University of Applied Sciences

66. Charite - Medical University of Berlin

67. Mainz University of Applied Sciences

68. University of Mannheim

69. Merseburg University of Applied Sciences

70. Brandenburg University of Technology Cottbus - Senftenberg

71. University of the Federal Armed Forces Hamburg

The best cities to study Computational Chemistry in Germany based on the number of universities and their ranks are Karlsruhe , Munster , Munich , and Erlangen .

Chemistry subfields in Germany

Computational Chemistry

Fig. 8: Our present understanding of the mechanism of water oxidation in photosystem II as deduced from a combination of spectroscopy and quantum chemistry. The mechanism involves a very characteristic spin state change that is triggered by the conformational flexibility of an oxo bridge.

Our computational chemistry applications center around the reactions depicted above. Areas of recent interest are centered around: (a)   The oxidation of water by the oxygen evolving complex (OEC) of Photosystem II (PSII). This research area is led by Dr. Dimitrios Pantazis and is carried out in close collaboration with the department of Prof. Wolfgang Lubitz. The efforts that have led to the proposal of a refined structure for the OEC that is consistent with all crystallographic and spectroscopic data.[2, 19] Our desire to understand the reaction mechanism of the OEC on the basis of its spectroscopic properties[2, 19a, 19e] has led us to consider the properties of manganese complexes in greater detail and has led to a series of systematic investigations on manganese monomers, dimers and oligomers e.g.[10c, 11b, 20] Recent reviews summarize the state of affairs.[19c, 21] Figure 9 Fig. 9: A combination of X-ray emission and quantum chemistry reveals that the active site of nitrogenase contains a central carbide ion. (b)  The activation of dinitrogen, one of the most inert molecules known in chemistry, by the enzyme nitrogenase is another focus of research in the group. This research area is headed by Prof. Serena DeBeer.[22] Despite intense research efforts, even the structural basis for biological nitrogen fixation has been proven elusive. Highlights include the identification of the central atom in the active site of nitrogenase to be a carbide through the combination of X–ray emission spectroscopy with quantum chemistry,[22f] the assignment of the molybdenum oxidation state as Mo(III)[22e] as well as the characterization of a nitrogen activating trinuclear iron complex (in collaboration with the group of Prof. Patrick Holland, Rochester, USA).[23] Figure 10 Fig. 10 Left: the molecular orbitals of CO2 in linear and bent configurations. Middle: The total energy and the orbital energies of CO2 along the bending mode showing that if CO2 can be bent a low energy π* acceptor orbital becomes available as electron acceptor. Right: Correlation between the H2 splitting barrier and the hydricity of coordinated CO2 in CO2 hydrogenation reactions. (c)  The activation of CO2, another extremely inert molecule  is one of the most important reactions in energy research. Conversion of CO2 to alcohols or other energy rich molecules could solve CO2 pollution problems and provide liquid fuels at the same time. Our research in this area is headed by Dr. Shengfa Ye.[24] Figure 11 Fig. 11: The electronic structure analysis of the C-H bond activation catalyzed by high-valent iron(IV)-oxo species reveals that en route to the transition state an oxyl radical is formed that acts as a strong electrophile capable of attacking the C-H bond. (d)  The spectroscopy and reactivity of high-valent iron centers in iron enzymes and low-molecular weight catalysts. These research efforts are coordinated by Dr. Eckhard Bill (spectroscopy) and Dr. Shengfa Ye (theory).[25] A special focus of the DeBeer group is the study of the reaction mechanism of the important enzyme Methane Monooxygenase that features a dinuclear iron active site and catalyzes the chemically extremely complex transformation from methane to methanol. Highlights include the characterization of Fe(V)[26] and Fe(VI)[27] complexes (in collaboration with the former director, Prof. Karl Wieghardt), the detailed analysis of C-H bond activation reactions[28],[25a, 25e, 29] and the fascinatingly complex chemistry of iron-nitrosyls.[30] (e)  Molecular magnetism, is a fascinating research field that has been a long term interest of the department. The ultimate goal is the design of molecules (SMMs) that show magnetic hysteresis at elevated temperatures (ideally room temperature). While this goal has been proven elusive so far, important progress has been made. Importantly, after it has been realized that big oligonuclear clusters are not necessary to design molecular magnets,[8a, 17, 20a, 25f, 31] focus has shifted towards systems with only one or two transition metal ion and fascinating progress has been made towards high-temperature SMMs.86-98 Our contributions to the field range from the development of electronic structure methods to high-level applications using multireference electronic structure theory. Importantly, we have developed the method of ‘Ab initio ligand field theory’[8a, 16] that lets us deduce the classical ligand field parameters uniquely from multireference wavefunction calculations. This is invaluable for defining magnetostructural correlations and obtaining qualitative insights into the investigated systems (transition metals, lanthanides or actinides).[17, 31b, 31c, 31h, 31i] Figure 12 Fig. 12: Ligand field theory serves as the language that connects geometric structure, electronic structure, molecular properties and reactivity. Ab initio ligand field theory (AILFT) provides a unique link between modern high-accuracy multireference electroic structure theory and LFT, thus linking computations to chemical concepts). Figure 13 Fig. 13: Magneto-structural correlations for [Co(S-Ph)4]2- the first mononuclear complex that was reported to posses single molecule magnet properties. Left: Structure of the complex. Middle definition of the two angles theta and psi that describe the distortion of the complex from perfect tetrahedral. Right: Variation of the total energy and the zero-field splitting as a function of these two angles demonstrating two equi-energetic minima separated by a low barrier. In one minimum the complex features a small positive ZFS, in the other a large negative ZFS thus showing that minor perturbations such as second sphere effects excerted by the counter ions can lock the system into one or the other minimum). (f)  Heterogeneous catalysis - We have shown that accurate wavefunction based methods can be applied to solids and surfaces without explicitly introducing periodic boundary conditions. While this approach is limited, it is also very powerful since with present day electronic structure know-how sufficiently large clusters can be treated such that cluster model is properly approaching the properties of the bulk system. This is demonstrated in Figure 14 by showing that a) cluster calculations at the DFT level approach the results of truly periodic cluster calculations and b) that DLPNO-CCSD(T) calculations converge with respect to cluster size.[32] Once carefully extrapolated to the basis set limit these DLPNO-CCSD(T) calculations were the first to predict binding energies to surfaces with an accuracy of 1 kcal/mol.[32] However, these studies are not limited to small molecule binding to surfaces. In collaboration with the department of Prof. Schlögl, we have shown that the same strategy of correlating calculations to spectroscopy and ultimately to reactivity that is so successful in the molecular realm, can be applied as well to heterogeneous catalysts thus opening fascinating avenues for future explorations in this important field.[33]

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PhD in the field of Materials Chemistry : Functionalizing Medical Silks

with the skills to develop new ideas and utilise chemistry to functionalise biomaterials? Then this PhD is an ideal opportunity for you. For in vivo applications medical materials must meet stringent

3 PhD Positions in the Sustainable Macromolecular Chemistry Group on the Mechanochemistry and Photochemistry of Polymers

24 May 2024 Job Information Organisation/Company University of Wuppertal Department Department of Chemistry and Biology Research Field Chemistry » Organic chemistry Chemistry » Molecular chemistry

PhD position in the Marine Chemistry Department (f/m/d)

The Leibniz Institute for Baltic Sea Research Warnemünde (IOW) has a fixed-term vacancy starting on 01.10.2024 PhD position in the Marine Chemistry Department (f/m/d) for a period of 3 years and a

Two PhD positions in Computational Biophysics/- chemistry

a Research Infrastructure? No Offer Description Two PhD positions on Computational Biophysics/ chemistry and on the Dynamics of Open Quantum Systems are available in the group of Prof. Ulrich

Fully funded PhD position in Chemistry : Development of ligation methods for chemical protein synthesis

15 Apr 2024 Job Information Organisation/Company Chemie HU Berlin Department Chemistry Research Field Chemistry » Biochemistry Researcher Profile First Stage Researcher (R1) Country Germany

PhD Student (f/m/d): Hydrogen isotope separation experiments, Research Training Group 2721: “Hydrogen Isotopes” / Completed university studies (Master/Diploma) in the field of Master's degree

of Reactive Transport is looking for a PhD student (f/m/d): Hydrogen isotope separation experiments, Research Training Group 2721: “Hydrogen Isotopes”. Recruitment is subject to final approval by the project

Five PhD Positions (m/f/d) | Physical Chemistry

PhD Positions (m/f/d) in Physical Chemistry . The Fritz Haber Institute (FHI) in Berlin-Dahlem is one of the oldest and renowned research institutes within the Max Planck Society (MPG), Germany's most

PhD Student (f/m/d) for geochemistry of actinides / Completed university studies (Master) in the field of Geosciences, chemistry , applied mathematics, environmental sciences or related fields

PhD Student (f/m/d) for geochemistry of actinides. Our research in this basic-funded project aims to model the migration of elements in (crystalline) rock from the source to the surface over time and

2 PhD Positions (65%) in Organic Chemistry – Synthesis of Polycyclic Aromatic Nanobelts (f/m/d)

at the latest: 2 PhD Positions (65%) in Organic Chemistry – Synthesis of Polycyclic Aromatic Nanobelts (f/m/d) TACY (Tackling the Cyclacene Challenge) is a joint project between the research groups of Michael

552: DLR-DAAD Postdoctoral Fellowship Programme Nr. 552: PhD in Chemistry , Physics or similar (f/m/x) - Structures in Water and Functional Materials

4 Apr 2024 Job Information Organisation/Company Deutsches Zentrum für Luft - und Raumfahrt (DLR) Research Field Technology Engineering Researcher Profile Recognised Researcher (R2) Established Researcher (R3) Country Germany Application Deadline 28 Aug 2024 - 00:00 (UTC) Type of Contract To be...

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Position Title:  HQI Executive Director Req ID:  65382BR School or Unit:  Faculty of Arts and Sciences Description:   Job Summary The Faculty of Arts and Sciences (FAS) and the John A. Paulson School of Engineering and Applied Sciences (SEAS) seek an Executive Director to play a leading role in the Harvard Quantum Initiative, a multi-disciplinary research initiative that aims to help scientists and engineers make new discoveries and develop new quantum tools and technologies. In close collaboration with the Faculty Co-Directors, the Executive Director will develop, communicate, and implement the Initiative's strategic vision; build and sustain dynamic strategic relationships with the local and national quantum ecosystem; partner with FAS, SEAS, and the Development Office to raise funds; help coordinate and write programmatic grant proposals; while fostering a vibrant and innovative community of scientists and engineers across the FAS, SEAS, and the University. The Executive Director will also serve as the chief operating officer of the Initiative and will oversee its financial, human resources, and operational functions. Position Description • In consultation with the Faculty Co-Directors and Faculty Executive Committee, develop and implement the short-, medium-, and long-term strategic plans and identify potential roadblocks that might impede their execution. • Serve as an expert source of information and the primary point of programmatic contact for faculty and other program participants who constitute the internal and external stakeholders in the Institute's work. • Forge, strengthen, and sustain connections across the local area and national quantum ecosystems. • Contribute to the identification and prioritization of new opportunities related to fundraising from corporate, government, and philanthropic sources, to be accomplished in collaboration with the Alumni Affairs & Development (AAD) Office to build long-term support for the Initiative. • Oversee all operational areas including finance, human resources, IT, space management, program development, etc. including managing, motivating, and inspiring a team of programmatic and administrative staff. • Oversee the Education Director and their work in the development, growth, and execution of the Institute's educational programs, including the Quantum Science and Engineering PhD program and undergraduate programs. • Help coordinate and write grant proposals including education/training grants, center grants, equipment grants, and other HQI-centric programmatic grants. Support grant project execution for funded proposals. • Support Harvard's commitment to broadening the diversity of participants in STEM fields. Basic Qualifications

• Ph.D. in Physics or related Scientific or Engineering area of expertise, and
• 10+ years' experience in research/scientific environment, with
• 5+ years' administrative leadership experience.

Additional Qualifications and Skills • Broad scientific/engineering background with the ability to effectively communicate and interact with scientific audiences. • Ability to foster and manage strong, successful working relationships with a broad constituency of faculty, students, post-doctoral fellows, administrators, funding agencies, etc. • Demonstrated ability to successfully manage a program of similar scope and complexity. • Strong operational management experience including strategic planning, finance, and fundraising. • Demonstrated experience in scientific writing. The effectiveness in writing grant proposals will be considered favorably. • Prior experience with the implementation of grant-funded research is beneficial. Working Conditions • This is a full-time position with flexible hours. The selected candidate will need to be on campus. Any remote work must be performed in a state where Harvard is registered to do business (CA, CT, GA, IL, MA, MD, ME, NH, NY, NJ, RI, WA, VT, and VA). • The health of our workforce is a priority for Harvard University. With that in mind, we strongly encourage all employees to be up-to-date on CDC-recommended vaccines. Additional Information

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• All formal offers will be made by FAS Human Resources.

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PhD position (M/F) in computational chemistry (Nantes)

Job Information

Offer description.

The SAt-Radio project (Stable 211At-labeled radiopharmaceuticals for targeted α therapy) has been funded for 5 years from October 2023 by the European Research Council (ERC). The work on astatine carried out over the last 10 years places Nantes Université as a major global player in radiolabeling chemistry with this chemical element of growing interest.

The CRCI2NA laboratory (UMR 1307) is one of the few in France to develop cancer therapy modalities using alpha-emitting radiopharmaceuticals. The CEISAM laboratory (UMR 6230) has expertise in modeling the chemistry of radioelements, thanks to bond analysis tools developed locally. These laboratories are working closely together on the SAt-Radio project, which requires an interdisciplinary approach, from chemistry to radiopharmacy and biology. The modeling team currently gathers one professor, one associate professor and two PhD students. They are working to guide the development of the chemical precursors needed to introduce radionuclides onto biological vectors of interest.

The new recruit will join CEISAM's modeling team, but will also travel regularly to CRCI2NA to strengthen collaboration with Dr. François Guérard, who oversees organic synthesis aspects.

Astatine-211 is an alpha-emitting radioisotope with a 7.2-hour half-life that holds great promise for cancer therapy. Associated with a specific vector molecule of a type of tumor cell, 211At can be transported as close as possible to tumor sites for delivering its high-energy radioactive radiation, allowing the destruction of targeted cells. 211At is artificially produced using a particle accelerator. In particular, the Arronax cyclotron located in Nantes is one of the most powerful accelerators in the world allowing its production. It is expected to enable clinical applications of 211At in various cancer pathologies in the forthcoming years. In order to produce an 211At-based radiopharmaceutical, chemical synthesis steps are required. As astatine is the heaviest of halogens, synthetic approaches typical of halogens are most often implemented with the formation of astatine-carbon bonds. However, this type of bonding is most often found to be insufficiently stable in vivo, and astatine dissociates from its vector before reaching its tumor target, leading to unwanted irradiation of healthy tissues. It is therefore necessary to find alternatives to the astatine-carbon bond.

Astatine is the rarest chemical element on Earth, so it has been studied very little and the possibilities of new developments are numerous. Astatine displays typical characteristics of metals, due to the relativistic effects observed for heavy elements (Z = 85). Several studies have highlighted this metallic character and the ability of some of At oxidized species to form complexes with various ligands. However, no complex sufficiently stable for in vivo use has been reported to date. The PhD project aims to take advantage of At's metallic character to design radiopharmaceuticals based on chelating agents. Relativistic DFT calculations will be carried out to predict the affinity of simple model ligands for At(I). For the most suitable ligands, a comparison is expected between determined equilibrium constants and measured data in solution. These same ligands will then be assembled into polydentate ligands, with pre-organization to be refined by molecular modeling.

A second part of the PhD will focus on the halogen character of astatine. N-heterocyclic carbenes (NHCs) are known to form stable complexes with metals of low oxidation state, which in turn can stabilize the astatide anion (At–). Molecular modeling can be used to characterize the influence of the nature of the metal (e.g. M = Rh(I), Ir(I), Au(I)), as well as the electronic effects of N-substituents. In particular, descriptors of the At-M bond (bond energy, bond order and polarity, etc.) will be determined and compared with measured stabilities. The obvious aim is to guide the development of optimal M-NHC motifs, and a selection of the most promising compounds will be proposed for synthesis.

Refs. 1. F. Guérard, C. Maingueneau, L. Liu, R. Eychenne, J.-F. Gestin, G. Montavon, N. Galland, Acc. Chem. Res., 54, 3264–3275 (2021). 2. F. Bassal, J. Champion, S. Pardoue, M. Seydou, A. Sabatié-Gogova, D. Deniaud, J.-Y. Le Questel, G. Montavon, N. Galland, Inorg. Chem., 59, 13923-13932 (2020) 3. J. Champion, C. Alliot, S. Huclier, D. Deniaud, Z. Asfari, G. Montavon, Inorg. Chim. Acta, 362, 2654–2661 (2009). 4. H. Rajerison, F. Guérard, M. Mougin-Degraef, M. Bourgeois, I. Da Silva, M. Chérel, J. Barbet, A. Faivre-Chauvet, J.-F. Gestin, Nucl. Med. Biol., 41, e23–e29 (2014).

Requirements

Additional information.

The successful candidate will have a Master degree with honors in chemistry, physical chemistry or a similar degree, and should have a solid background in quantum chemistry with good experience of a current molecular modeling program such as Gaussian, Turbomole, Q-Chem or ADF. A background in coordination chemistry is an asset. He/she must speak English fluently and must be motivated to learn French.

Work Location(s)

Where to apply.