Objective
The aim of this proposal is the study of the dynamics of electron transfer. This process is ubiquitous in biological (photosynthetic reaction, respiratory chain), physical (conductor materials ) and chemical systems. Initially, we will interest in gas phase electron transfer systems but the longer term target is to model the electron transfer in solid state. The hybrid MM.VB (Molecular Mechanics - Valence Bond) method that allows for non-adiabatic dynamics simulations on large systems, will be extend to the electron transfer processes. The methodological developments involve the derivation of the VB model and new parameterizations based on CASSCF computations. This will be followed by "on the fly dynamics" simulations on molecular systems of experimental and theoretical Interest. A large amount of data is available for several radical ions. Some of them can be viewed as simple models for solid state electron transfers (recently the MM- YB type approach has been extended to the solid state).The goal of the project is to establish new methodology that can be used to model electron transfer processes. In a future work, the method could be used in a different framework where the MM part will be replaced by a force field of biological relevance.
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.
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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.
Call for proposal
Procedure for inviting applicants to submit project proposals, with the aim of receiving EU funding.
Data not available
Procedure for inviting applicants to submit project proposals, with the aim of receiving EU funding.
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
LONDON
United Kingdom
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.