Objective
We propose to obtain accurate expressions for the short range intermolecular interaction energy, as far as possible in terms of one-molecule properties, and to develop a database of such properties that can be used in intermolecular potentials for new systems . The repulsive interaction energy between two molecules will be obtained from the repulsion between each molecuLe and some suitable test particle, calculated taking correlation corrections into account. A model orientation-dependent atom-atom potential will be fitted to the calculated energy. A suitabLe combining rule will be used to obtain the molecule-molecule interaction from molecule-probe and probe-probe interactions, and it will then be refined using perturbation calculations for the complex. In this way we can compile a database of potentials that can be used in any of the applications where the current generation of crude
point-charge/Lennard-Jones potentials are used, but that should give much better results.
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.
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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)
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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
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Procedure for inviting applicants to submit project proposals, with the aim of receiving EU funding.
Funding Scheme
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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
CB2 1EW Cambridge
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.