Objective
The proposal aims at the development of a generally applicable semiempirical approach that goes beyond the current standard model by including explicit orthogonalization and dispersion terms into the semiempirical Hamiltonian. We have recently shown in preliminary work on organic molecules that such orthogonalization models (OMx = OM1, OM2, OM3) are significantly more accurate than standard semiempirical methods (AM1, PM3, PM6) both for ground-state and excited-state properties, at comparable computational costs. We plan to improve the OMx models by incorporating dispersion corrections (OMx-D) and by extending the formalism from an sp to an spd basis (OMx-DE). The resulting approaches will be parameterized for all chemically important main-group elements and transition metals to generate the next generation of generally applicable semiempirical methods. These methods are designed to fill the currently existing gap between density functional theory (DFT) and classical force field approaches. Being about 1,000 times faster than DFT, and being capable of treating electronic events (unlike classical force fields), OMx-based methods are expected to enable realistic electronic structure calculations, with useful accuracy, on large complex systems in all branches of chemistry. Especially when applied in a multi-method strategy, with synergistic use of different computational tools, this will allow the modelling of many chemically relevant systems that are currently beyond reach for computational chemistry. Proof-of-concept applications will address the reaction mechanisms of enzymatic reactions (biocatalysis) and electronically excited states (organic solar cells, photoactive proteins, excited-state dynamics in complex systems). The successful development of generally applicable OMx-based methods will provide a breakthrough in computational chemistry by opening up new areas of application.
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.
- natural sciences physical sciences theoretical physics particle physics
- natural sciences biological sciences biochemistry biomolecules proteins
- natural sciences chemical sciences physical chemistry quantum chemistry
- natural sciences chemical sciences catalysis biocatalysis
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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
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Procedure for inviting applicants to submit project proposals, with the aim of receiving EU funding.
ERC-2013-ADG
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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.
Host institution
45470 Muelheim An Der Ruhr
Germany
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.