Objective
Current global challenges, such as the energy and climate crises, elicit a constant demand for new materials with specific properties required for driving the development of novel technologies. Transition metal complexes (TMCs) in particular, are interesting since they can be utilized for a wide range of diverse applications, for example, as catalysts for facilitating the hydrogenation reaction of carbon dioxide to green methanol. Despite recent advances, traditional approaches such as density functional theory and ab initio molecular dynamics to study their properties often suffer from either prohibitively high computational costs or insufficient accuracy. In recent years, machine learning interatomic potentials (MLIPs) have emerged as a promising alternative for studying complex and dynamical chemical phenomena in both gas and condensed phases. While there has been a lot of progress in the development and application of MLIPs, their extension to condensed phase reactivity, especially in systems containing metals, has remained largely unexplored.
This fellowship aims to overcome the current limitations of the field by introducing an MLIP framework suitable for the study of condensed phase reactivity of TMCs. To achieve this goal, we will evaluate the performance of different MLIP frameworks including various atomic descriptors as well as neural network architectures. Furthermore, we will investigate transfer learning approaches that aim to leverage data of similar systems in order to reduce the overall amount of required training data. Training of the MLIPs will be facilitated through active learning strategies that efficiently sample training data points on the fly. A simple derivate of a Ruthenium MACHO catalyst for the hydrogenation reaction of carbon dioxide will serve as the initial toy model to test and benchmark the best strategies. Ultimately, the devised methodology will be applied to more complex systems with concrete real-world applications.
Fields of science (EuroSciVoc)
CORDIS classifies projects with EuroSciVoc, a multilingual taxonomy of fields of science, through a semi-automatic process based on NLP techniques. See: The European Science Vocabulary.
CORDIS classifies projects with EuroSciVoc, a multilingual taxonomy of fields of science, through a semi-automatic process based on NLP techniques. See: The European Science Vocabulary.
- natural sciences chemical sciences inorganic chemistry transition metals
- natural sciences chemical sciences organic chemistry alcohols
- natural sciences chemical sciences catalysis
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Keywords
Project’s keywords as indicated by the project coordinator. Not to be confused with the EuroSciVoc taxonomy (Fields of science)
Project’s keywords as indicated by the project coordinator. Not to be confused with the EuroSciVoc taxonomy (Fields of science)
Programme(s)
Multi-annual funding programmes that define the EU’s priorities for research and innovation.
Multi-annual funding programmes that define the EU’s priorities for research and innovation.
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HORIZON.1.2 - Marie Skłodowska-Curie Actions (MSCA)
MAIN PROGRAMME
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Topic(s)
Calls for proposals are divided into topics. A topic defines a specific subject or area for which applicants can submit proposals. The description of a topic comprises its specific scope and the expected impact of the funded project.
Calls for proposals are divided into topics. A topic defines a specific subject or area for which applicants can submit proposals. The description of a topic comprises its specific scope and the expected impact of the funded project.
Funding Scheme
Funding scheme (or “Type of Action”) inside a programme with common features. It specifies: the scope of what is funded; the reimbursement rate; specific evaluation criteria to qualify for funding; and the use of simplified forms of costs like lump sums.
Funding scheme (or “Type of Action”) inside a programme with common features. It specifies: the scope of what is funded; the reimbursement rate; specific evaluation criteria to qualify for funding; and the use of simplified forms of costs like lump sums.
HORIZON-TMA-MSCA-PF-EF - HORIZON TMA MSCA Postdoctoral Fellowships - European Fellowships
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Call for proposal
Procedure for inviting applicants to submit project proposals, with the aim of receiving EU funding.
Procedure for inviting applicants to submit project proposals, with the aim of receiving EU funding.
(opens in new window) HORIZON-MSCA-2025-PF
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Net EU financial contribution. The sum of money that the participant receives, deducted by the EU contribution to its linked third party. It considers the distribution of the EU financial contribution between direct beneficiaries of the project and other types of participants, like third-party participants.
OX1 2JD Oxford
United Kingdom
The total costs incurred by this organisation to participate in the project, including direct and indirect costs. This amount is a subset of the overall project budget.