List of projects within the CATALOOP network
Please see below a list of all available projects within the CATALOOP network. For each individual project, the responsible PI is given and also a link for the job opening. Should a PhD position be already filled, it will be marked here.
Feel free to approach the individual PIs for more detailed information.
Please note that within the CATALOOP framework, smaller sub-teams of 3-4 PhD students will form teams with similar and/or overlapping research topics. These teams are labelled A, B, and C. You can see the coding in the respective projects below.
Individual projects
Project A-1 - Designing molecular descriptors for N-heterocyclic carbenes (NHCs)
group: Milo group, Ben-Gurion University of the Negev, Israel
responsible PI: Anat Milo
short description: will follow
link to job opening: will follow
Project A-2 - Developing new tools for enantioselective hydrocarbon difunctionalization via DYKAT processes
group: Fananas-Mastral Lab, CiQUS, Unversity of Santiago de Compostela, Spain
responsible PI: Martín Fananas-Mastral
short description: Catalytic enantioselective transformations that provide in a single operation a densely functionalized molecule with several stereodefined elements in its structure are highly sought after. However, the design of chiral catalysts capable of controlling several stereochemical elements at the same time is challenging and typically laborious. This project aims at developing novel enantioselective reactions of this type, with special focus on the enantioconvergent transformation of racemic substrates, by discovering new chiral Cu/NHC catalysts using predictive data-driven approaches.
link to job opening: will follow
Project A-3 - Educated Design of Novel Chiral NHC ligands for the Cu-Catalyzed Borylative Carboxamidation of Alkenes
group: Mazet group, University of Geneva, Switzerland
responsible PI: Clément Mazet
short description: will follow
link to job opening: will follow
Project A-4 - Catalytic asymmetric H2-driven C-C bond forming reactions
group: Organic chemistry group, TU Chemnitz, Germany
responsible PI: Johannes Teichert
short description: Catalytic hydrogen-driven carbon-carbon and carbon-heteroatom bond forming reactions offer a potential alternative to bond forming reactions based on stoichiometric organometallic reagents. In this project, new chiral copper(I) catalysts for the application in H2-driven carbon-carbon bond forming reactions should be investigated. Specifically, carbene-based ligands should be investigated with a descriptor-based approach to optimize the stereoselectivity of a reductive coupling reactions between alkynes and suitable carbon-based electrophiles.
link to job opening: here
Project A-5 - Asymmetric copper hydride chemistry with libraries of chiral carbene ligands
group: Organic chemistry group, TU Chemnitz, Germany
responsible PI: Johannes Teichert
short description: Copper hydride catalysis offers a wide variety of reductive methods to functionalize alkynes and alkenes. In the last decade, this methodology has emerged to be a powerful way to generate complex building blocks from simple starting materials. In this project a systematic, descriptor-based approach to new chiral carbene-based ligands for copper hydride chemistry is envisaged. Specifically, the generation of ligand libraries by supramolecular assemblies shall be investigated. In this manner, new and challenging reductive transformations based on copper hydride complexes shall be realized in a stereoselctive manner.
link to job opening: here
Project B-1 - Catalytic asymmetric cross-coupling type reactions
group: Fletcher group, University of Oxford, UK
responsible PI: Stephen Fletcher
short description: The development of catalytic asymmetric carbon-carbon bond forming addition reactions using metals such as copper and rhodium often relies on using phosphine based ligands in order to control chemical reactivity and induce enantioseletivity in these reactions. This project will aim to improve challenging asymmetric transition-metal catalysed transformations by developing new chiral phosphorus-based ligands through data-driven approaches.
link to job opening: will follow
Project B-2 - Data-driven models for mixtures of stereoselective catalysts
group: Artificial Organic Chemistry Lab, Rijskuniversiteit Groningen, the Netherlands
responsible PI: Robert Pollice
short description: Chiral bidentate ligands belong to the most widely used co-catalysts in asymmetric catalysis. However, the synthesis of systematic libraries can be laborious, rendering data-driven bidentate ligand design challenging. In principle, one molecule of a bidentate ligand can be replaced with two molecules of monodentate ligands, enabling the use of combinatorial mixtures, which has been shown to lead to highly selective methodologies. This approach greatly simplifies the synthetic accessibility of viable ligand systems, but it leads to a combinatorial explosion of catalyst candidates. In this project, we will develop predictive data-driven models describing the catalytic activity and stereoinduction capabilities of ligand mixtures, allowing for their efficient experimental optimization.
link to job opening: will follow
Project B-3 - Catalytic asymmetric hydrofunctionalization reactions
group: Artificial Organic Chemistry Lab, Rijskuniversiteit Groningen, the Netherlands
responsible PI: Robert Pollice
short description: In recent years, copper(I) hydride (CuH) catalyzed hydrofunctionalization has evolved as a reliable method to form new C-C and C-N bonds from alkenes and suitable electrophiles. The ligands currently employed are exclusively chiral bisphosphines, which allow to modulate both reactivity and selectivity. However, the scope of the tested ligands in these reactions is still rather limited and comprehensive structure-property relationships are rare, providing a large open catalyst space to be explored. This project will rely on data-driven workflows for the closed-loop design of ligands that will facilitate challenging CuH-catalyzed hydrofunctionalization reactions.
link to job opening: will follow
Project B-4 - Relationship between structure of Ni(II) complexes with phosphine ligands and their function in C-S couplings
group: Fleischer Group, University of Tübingen, Germany
responsible PI: Ivana Fleischer
short description: Nickel-catalyzed C–S bond forming coupling reactions constitute an attractive method for the synthesis of thioethers, which are important synthetic targets. The asymmetric version will offer access to new chiral molecular architectures. In this project, nickel complexes with chiral phosphine ligands will be explored as catalysts for the generation of axially chiral thioethers. The relationship between structure and overall catalytic performance will be investigated by data-driven analysis and identification of decisive structural elements.
link to job opening: will follow
Project B-5 - Elucidating the steric and electronic influence of phosphine ligands for the difunctionalization of strained alkenes
group: Tortosa group, Universidad Autónoma de Madrid, Spain
responsible PI: Mariola Tortosa
short description: Strained bicyclic structures are witnessing increasing attention in drug discovery programs as they offer complementary tools to modulate physicochemical and pharmacokinetic properties of drug candidates. The stereoselective synthesis of these structures with control in the diastereo- and the enantioselectivity is still a difficult challenge. We plan to use an asymmetric metal-catalyzed desymmetrization strategy to prepare enantioenriched bicyclic compounds that could serve as potential bioiososteres of benzene rings. This project aims to explore the use of chiral phosphine ligands to optimize the regio-, diastereo- and enantioselectivity of the process through data-driven approaches
link to job opening: will follow
Project C-1 - Advancing TM-Catalyst Design: Combining data and mechanistic insights
group: Duarte group, University of Oxford, UK
responsible PI: Fernanda Duarte
short description: Computational chemistry holds great promise for advancing catalyst design. However, current methods are often time-intensive and tailored to specific systems. This project aims to advance catalyst design by integrating data-driven methodologies with physics-based machine learning interatomic potentials (MLIPs). The project involves close collaboration with experimentalists and focuses on: a) Developing novel approaches to evaluate synthetic accessibility. b) Leveraging MLIPs to uncover mechanistic insights into TM-catalysed reactions. These insights will directly inform the design and optimisation of more efficient and sustainable catalysts.
Candidates with experience in machine learning and/or QM modelling, along with a keen interest in organic chemistry are encouraged to apply.
link to job opening: will follow
Project C-2 - Corrective “Metal-Walk"
group: Stereoselective Synthesis Group, Technion - Israel Institute of Chemistry, Haifa, Israel
responsible PI: Ilan Marek
short description: This proposal aims to explore an innovative approach to advancing enantioselective catalysis through remote functionalization reactions. Specifically, we seek to transform racemic C(sp³) stereocenters within hydrocarbon frameworks into enantiomerically enriched stereocenters. This will be achieved by designing a corrective metal-walk process utilizing catalytic amounts of earth-abundant transition metals coordinated with chiral ligands (e.g., N,N-ligands, bipyridines). A critical aspect of this strategy is ensuring a dissociative mechanism that facilitates the separation of the metal hydride and olefin. This separation enables selective engagement with any prochiral face of the olefin, creating a unique opportunity for enantioinduction.
Candidates with experience in machine learning and/or QM modelling, along with a keen interest in organic chemistry are encouraged to apply.
link to job opening: will follow
Project C-3 - Pd-Catalyzed Decarboxylative Asymmetric Protonation – A Synthetic and Mechanistic Study
group: Guiry Research Group, University College Dublin, Ireland
responsible PI: Pat Guiry
short description: will follow
link to job opening: will follow
