Project description
Hybrid software for light-driven chemical reactions
When molecules absorb light, their electrons and nuclei trigger rapid changes that drive critical chemical reactions, from solar energy conversion and photochemical processes. However, their accurate simulation is difficult because light particles do not behave like classical objects but instead obey the strange laws of quantum mechanics. Current simulation tools can model electronic changes or light nucleus quantum behaviours individually but fail to combine them in real-world systems. Supported by the Marie Skłodowska-Curie Actions programme, the NEO-SHARC project will build a hybrid framework to bridge this gap by combining two chemistry software approaches. Researchers will treat heavy atoms traditionally and the electronic states with the SHARC software package. Ultimately, they will treat the quantum properties of light nuclei using the nuclear–electronic orbital method.
Objective
This project aims to develop a hybrid SHARC-NEO framework to address one of the longstanding challenges of theoretical photchemistry, multi-dimensional nonadiabatic dynamics incorporating nuclear quantum effects. Surface Hopping including ARbitrary Coupling (SHARC) software package developed by the Gonz\'alez group, successfully captures electronic nonadiabatic dynamics, while the Nuclear–Electronic Orbital (NEO) approach, pioneered by Hammes-Schiffer and coworkers, provides a rigorous quantum treatment of light nuclei. However, no methodology exists that unifies these two perspectives in multidimensional condensed phase systems.
The fellowship will fill this gap by developing a hybrid SHARC–NEO framework. In this approach, heavy nuclei are propagated classically, electronic states are treated with SHARC, and selected nuclei are described quantum mechanically through NEO. The project will proceed in well-categorized stages, interfacing Q-chem (NEO) with SHARC, extending wfoverlap module of SHARC for NAC, benchmarking on shared-proton systems against cNEO simulations and experimental results, and extending to photochemical and photocatalytic applications.
Successful completion of the project would result in an open source module within the SHARC package, which would be capable of treating light-nuclei like protons quantum mechanically in complex phtochemical and photobiological systems.
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)
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Topic(s)
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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
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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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1010 Wien
Austria
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