Objective
The currently available computational methods have often serious limitations to treat systems where electron correlation plays and important role. Many issues concerning the electronic structure of radicals, photoreceptors near-half-filled transition metals (Cr,Mo,Fe,Ni) are of paramount relevance in basic and applied research in Chemistry and Biochemistry, but still out of the capabilities of standard and conventional tools such as Density Functional Theory. On the other hand, post Hartree-Fock methods computationally more expensive and their application is limited to few atoms. The objective of the present proposal is to overcome these limitations and to develop and apply a multiscale, innovative and unconventional computer simulation technique to unravel the electronic properties of strongly correlated chemical and biochemical systems. The methodology is based on a combined approach between Quantum Monte Carlo (QMC), DFT and Molecular Mechanics. The proposed approach has a faster scaling of the calculation time with the system size N with respect others standard quantum chemistry methods of equivalent level (~ N4 vs ~ N7). es to address challenging open problems in the chemistry and biochemistry of radical compounds, photoreceptors, and transition metal catalysis and enzymatic activity. Application to photoreceptors include the study of the spectral properties of rhodopsin, the integral membrane protein responsible of the light detection in the retina. Applications on transition metal molecules will shed the light on the catalytic strategies of iron-based enzymes and their corresponding biomimetic compounds.
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 physical chemistry quantum chemistry
- natural sciences computer and information sciences computational science
- natural sciences chemical sciences catalysis
- natural sciences biological sciences biochemistry biomolecules proteins enzymes
- natural sciences mathematics applied mathematics mathematical model
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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.
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.
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.
ERC-2009-StG
See other projects for this call
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.
Host institution
00185 Roma
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.