Objective
The spectral parameters of nuclear magnetic resonance (NMR) provide information on molecular structure and properties. Furthermore, NMR relaxation conveys information on molecular dynamics, rotation, chemical exchange and collisions. Paramagnetic NMR (pNMR) is gaining importance in chemistry, structural biology, magnetic resonance imaging (MRI) and materials science. Open-shell molecules experience the sc. paramagnetic relaxation enhancement (PRE) due to time-dependent interaction of the nuclear spin with the unpaired electron(s). Besides dynamics, the different contributions to PRE also encode structural information. Phenomenological theories describing PRE involve time correlation and spectral density functions of either the time-averaged or instantaneous hyperfine interaction, in the sc. Curie and electronic relaxation, respectively. These models rely on approximations such as single-exponential decay of the correlation functions, and simplified models of molecular dynamics. We will apply the full arsenal of state-of-the-art computational chemistry on PRE, by first performing ab initio molecular dynamics simulations, and then applying quantum-chemical calculations of the magnetic properties for instantaneous simulation snapshots. We apply the Redfield relaxation theory for the Curie mechanism, using the novel and general methodology for the pNMR shielding tensor developed by the host group, as well as the electron spin relaxation rate. The electronic relaxation of nuclear spins is then approached both by the semiclassical Redfield theory applied to the instantaneous dipolar interaction between the electronic and nuclear spins, as well as by fully quantum-mechanical, coupled time-evolution of the two systems. Methods are developed with the aqueous solution of the Ni(II) ion used as prototype system. Applications to Gd(aq) as well as endohedral Gd fullerenes are investigated, with impact on the development of novel, efficient and safe MRI contrast agents.
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.
- engineering and technology medical engineering diagnostic imaging magnetic resonance imaging
- natural sciences biological sciences molecular biology structural biology
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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-2009-IEF
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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.
Coordinator
90014 Oulu
Finland
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.