Objective
Computational chemistry is a modern and multidisciplinary subject, which underpins many areas of chemistry, physics, biology and material science. Due to recent advances in both theory and computational facilities, it is now quite clear that computational chemistry has reached the point where it should be considered as an equal partner to experiment and that in some cases it may even guide and unite the experimental efforts across multiple scientific disciplines.
The proposed “DECOS” project (Unrestricted Divide-Expand-Consolidate Coupled Cluster Methods for Large Open-Shell Molecules), addresses one of the most challenging problems of contemporary computational chemistry: the ability of theoretical modeling to describe accurately large open-shell systems (molecules with one or more unpaired electrons) at affordable computational costs. To this end the Divide-Expand-Consolidate (DEC) scheme must be extended to unrestricted formalism. The new method constitutes crucial breakthrough because it combines linear scaling and rigorous error control of the established DEC scheme with the ability of treating large open-shell systems for biological and industrial use. Indeed, magnetic and catalytic properties, reactivity and spectroscopy often must be entirely attributed to special electronic structure of the open-shell systems. Additionally, through collaboration with Oak Ridge National Laboratory, the new methods will be implemented, tested and run on “TITAN” – one of the largest super computers in the world.
Besides cutting edge science proposed in the project, it will also become a crucial step towards reaching professional maturity and independence in the applicant’s career. The project has potential for creating broad scientific impact and to establish long-term collaborations. Also, it assures the new knowledge will be secured, transferred and applied fully. The proposed developments will likewise be used and maintained for many years beyond the lifetime of the grant.
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 environmental engineering energy and fuels fossil energy coal
- natural sciences chemical sciences physical chemistry quantum chemistry
- natural sciences chemical sciences catalysis
- engineering and technology electrical engineering, electronic engineering, information engineering electronic engineering computer hardware supercomputers
- natural sciences physical sciences optics spectroscopy
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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.
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H2020-EU.1.3. - EXCELLENT SCIENCE - Marie Skłodowska-Curie Actions
MAIN PROGRAMME
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H2020-EU.1.3.2. - Nurturing excellence by means of cross-border and cross-sector mobility
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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.
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.
MSCA-IF-EF-ST - Standard EF
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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.
(opens in new window) H2020-MSCA-IF-2014
See all projects funded under this callCoordinator
Net EU financial contribution. The sum of money that the participant receives, deducted by the EU contribution to its linked third party. It considers the distribution of the EU financial contribution between direct beneficiaries of the project and other types of participants, like third-party participants.
8000 Aarhus C
Denmark
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.