Objective
The computational calculations nowadays do not act as a support element for supporting experimental results. Now we have taken more ambitious roles, going forward and saving time and money to the experimental sector. Thus we will tackle existing unexplained effects in olefin metathesis, including no stability, no or low activity, deactivation of the catalysts. By means of DFT, the design of more active catalysts will render the method of wider use as a tool for molecular assembly, rendering syntheses simpler and faster by reducing the number of required reactions to obtain the desired molecule, thus a reduction of the amount of waste produced too.
The science outlined impacts the pharmaceutical world in numerous ways.
Several quantum mechanics studies have been performed to rationalize the mechanism of olefin metathesis promoted by Ru-based catalysts. However, with the single exceptions of an old study on an oversimplified system, and 2-3 projects, all the computational results published to date have been obtained with static techniques. The dynamic studies are able to escape from the limits of our understanding of this important reaction.
Half of the project is focused on an ab initio molecular dynamics simulation of Ru-catalyzed olefin metathesis. Taking advantage of the state-of-the-art ab initio molecular dynamics simulation CP2K package the dynamic characterization of the metathesis reaction pathway from reactants to products will be investigated. Free energy surfaces connecting the reactants to the Ru-metallacyclobutane key intermediate and finally to the products will be reconstructed from the simulations. Furthermore, simulations will be also performed to clarify the isomerization pathways that connect different reaction pathways corresponding to different geometric isomers of the catalyst, and usually labeled as side and bottom reaction pathways. From molecular dynamics, metadynamics and transition path sampling will be the chosen tools.
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.
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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.
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.
FP7-PEOPLE-2011-CIG
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.
MC-CIG - Support for training and career development of researcher (CIG)
Coordinator
17004 GIRONA
Spain
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.