Project description
Computational prediction of complex molecule behaviour
Computational chemistry allows scientists to simulate and predict molecular properties, accelerating drug discovery and materials design without costly laboratory experiments. Density functional theory is the most widely used computational method, offering a practical balance between accuracy and computational cost. However, this method does not produce reliable results with multireference systems, a class of molecules exhibiting complex electronic behaviour. Identifying these problematic cases before running expensive calculations is therefore critical. With the support of the Marie Skłodowska-Curie Actions programme, the UniMRD project will work to develop universal diagnostic tools capable of rapidly identifying multireference character across a broad range of molecules and materials. These tools will improve the reliability of computational chemistry workflows, with broad applications in pharmaceuticals, materials science and beyond.
Objective
Computational chemistry is one of the most significant branches of modern chemical research. The favourable efficiency/cost ratio of density functional theory (DFT) has extended its applications to the prediction of molecular properties such as spectroscopic constants, nonlinear optical properties, and reaction mechanisms to drug discovery in pharmaceutical industries and materials design in supramolecular industries. Its importance has only increased with the resurgence of machine learning and the advent of artificial intelligence.
Despite the widespread use of DFT, current density functional approximations can capture well the so-called nondynamic electron correlation, severely compromising the simulations whenever these multireference (MR) effects comes into play. Hence, the development of correlation diagnostics capable of identifying MR systems is critical for computational chemistry. Such diagnostics are valuable not only for high-throughput screening but also for individual molecular studies, where accurate simulation depends on the selection of an appropriate computational method. This need is even more evident in periodic systems, where technologically critical properties –such as magnetic behaviour, optical responses, and metal–insulator transitions– depend sensitively on its accurate treatment.
UniMRD aims to develop universal MR diagnostics capable of predicting MR character across a broad range of molecules and materials, while requiring minimal computational resources and ensuring both reliability and wide applicability.
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.
This project's classification has been human-validated.
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.
This project's classification has been human-validated.
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.
20018 Donostia San Sebastian
Spain
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.