Objective
The Born-Oppenheimer Approximation (BOA) has determined how chemists describe molecules since 1927. BOA separates electronic and nuclear degrees of freedom, considering that the electron timescale is much shorter than the nuclear one. This assumption does not hold in Proton Coupled Electron Transfer (PCET) processes. PCET is the key to efficiency in biological photosynthesis. Time-Resolved Infrared spectroscopy (TRIR) assists PCET investigations but it is usually interpreted with harmonic frequency calculations or classical nuclear dynamics simulations on a BO potential energy surface. To gain further physical insights into PCET it is necessary to revise the theoretical framework for spectroscopy, going beyond the BOA and including a quantum treatment for all nuclei. To reach this goal, this project unifies two cutting-edge methods. One is the Nuclear Electronic Orbital (NEO) approach that goes beyond the BOA by including into the electronic structure calculations the PCET transferred proton. The other is the Semiclassical Initial Value Representation technique that simulates IR spectra by accounting for quantum effects, such as the zero-point energy, overtones, or tunneling, for all nuclei, even in large molecular systems. The project will introduce a new post-BOA conceptual picture for vibrational spectroscopy. Specifically, semiclassical nuclear density calculations will be used to tailor new basis sets to efficiently simulate large molecular systems, gradually including many protons and other nuclei in the NEO wavefunction. In this way, a new spectroscopy theory will be developed for the simulation of TRIR spectra at semiclassical accuracy on NEO post-BOA PESs. These advances will be implemented in an open-source code that we employ to study prototypical PCET systems and gain accurate mechanistic information. This new knowledge will foster applied research by exploiting a deeper understanding of the PCET processes.
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.
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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-GF - HORIZON TMA MSCA Postdoctoral Fellowships - Global 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-2022-PF-01
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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.
20122 Milano
Italy
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.