Objective
Given the continuing revolution in “nano” and “bio” technologies, it is urgent for chemists to be able to carry out reliable quantum dynamics simulations of complex molecular systems. The goal of this project is to fill the gap between theory and experiment and provide the community with a user-friendly computational tool for nuclear spectra (IR, vibro-electronic, etc.) calculations of very complex systems.
Present theoretical methodologies are hampered either by artificial nuclear potential interactions or by local potential perturbation assumptions. The semiclassical molecular dynamics method that I have been pioneering is not affected by these limitations because it is based on ab initio classical trajectories. The nuclear forces can be calculated by any electronic structure software and trajectories can explore the entire potential surface. The remaining challenge is to overcome the exponential scaling of computational power.
I will adopt a divide-and-conquer strategy to beat the curse of dimensionality. Firstly, the ab initio classical molecular dynamics is performed for the entire complex system. Then, partial spectra are calculated by using the semiclassical information derived by the projection of the trajectories onto lower dimensional spaces. Vibrational modes are not artificially decoupled. Finally, the entire spectrum is reconstructed piece by piece. This method allows chemists to have a more reliable spectral interpretation in a wider context up to the nanoscale. With the help of my own previous experience and my collaborations, I will simulate pollutant photodegradation for environmental remediation and the vibro-electronic spectra of carcinogenic molecules adsorbed on TiO2. I will also reproduce the spectroscopic properties of molecular nano-texturing of titania films for outdoor cultural heritage preservation.
A new generation of semiclassical fellows will be educated to put Europe on the leading edge of quantum simulations for spectroscopy.
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: https://op.europa.eu/en/web/eu-vocabularies/euroscivoc.
CORDIS classifies projects with EuroSciVoc, a multilingual taxonomy of fields of science, through a semi-automatic process based on NLP techniques. See: https://op.europa.eu/en/web/eu-vocabularies/euroscivoc.
- natural sciences chemical sciences inorganic chemistry transition metals
- natural sciences chemical sciences physical chemistry quantum chemistry
- natural sciences physical sciences molecular and chemical physics
- natural sciences physical sciences optics spectroscopy
- natural sciences mathematics applied mathematics mathematical model
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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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H2020-EU.1.1. - EXCELLENT SCIENCE - 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.
ERC-COG - Consolidator Grant
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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-2014-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.
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.