Project description
Optimising the quantum dynamics of confined molecular materials
Although molecular materials are often found in leading-edge technologies for sustainable energy alternatives, many of these options do not meet the needs of industry. The ERC-funded QUADYMM project aims to explore novel mechanisms that could improve the design of such technologies by streamlining the atomic and electronic properties of molecular materials in confined structured environments, and engineering nonequilibrium molecular material states for dynamic control of stable and reactive phases of matter. To do so, it will focus on water interfaces with inorganic materials and on aromatic hydrocarbon interfaces with 2D materials. It will also develop novel methodologies to treat electronic and nuclear nonequilibrium dynamics, optimising the predictive capacity of computational models for processes like water-splitting and vibronic energy transport.
Objective
Molecular materials are often present in forefront technologies targeting new sustainable energy alternatives. However, most of these alternatives currently fall short of the needs of industry and society. QUADYMM will investigate new fundamental mechanisms that could lead to paradigmatic changes in the design of such technologies.
We will explore two main thematic avenues, from a theoretical perspective: 1) tuning the atomic and electronic properties of molecular materials in confined structured environments, and 2) realizing nonequilibrium molecular material states for dynamic control of stable and reactive phases of matter. From a large pool of areas where these concepts can be applied, QUADYMM will focus on water interfaces with inorganic materials and on aromatic hydrocarbon interfaces with 2D materials, because of their fundamental impact on electrochemistry and optoelectronics. The state of the art of computer simulation in this area is still based on classical mechanics of nuclei or simplified models, especially for nonequilibrium and nonadiabatic processes. Once successful, QUADYMM will provide new first-principles methodology to treat electronic and nuclear nonequilibrium dynamics, changing the predictive capacity of computational simulations of important processes, such as water-splitting and vibronic energy transport.
Crucially, we will develop novel protocols for the inclusion of external stimuli in quantum dynamics simulations, bridging electronic and vibrational time scales and reaching the thermodynamic limit. This will be achieved by new techniques joining machine-learning methods with first-principles electronic structure and trajectory-based path-integral approaches. The resulting framework will elucidate the nonequilibrium quantum dynamics of complex weakly-bound systems containing thousands of atoms, and provide new structural and electronic phase diagrams to aid vibrational design.
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 physical sciences electromagnetism and electronics optoelectronics
- natural sciences chemical sciences electrochemistry
- natural sciences chemical sciences physical chemistry quantum chemistry
- natural sciences physical sciences molecular and chemical physics
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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.1.1 - European Research Council (ERC)
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-ERC - HORIZON ERC Grants
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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) ERC-2024-COG
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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.
80539 MUNCHEN
Germany
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.