Objective
Research objectives and content
We investigate relativistic corrections applied to quantum chemical calculations of NMR and EPR parameters, and the roles played by scalar relativistic and spin-orbit (SO) interactions in them.
A practical computational tool (based on DFT and the deMon-NMR software) is realised for the spectral parameters of large systems containing heavy elements and transition metals. Gauge-including atomic orbitals are used for the nonrelativistic nuclear shielding tensor and its SO-correction. Effective one-electron SO-operators to be used with quasirelativistic effective core potentials are implemented. Work towards a relativistic all-electron scheme is initiated.
The methods will be applied to molecules and clusters containing noble gas, halogen, chalcogen and transition metal atoms. Applications to solids are investigated using periodic boundary conditions and plane wave expansions.
Training content (objective, benefit and expected impact)
Objective: Thorough acquaintance in the usage and development of modern DFT in this field. Benefit:Work in the leading group of the field, and access to its scientific cooperation network. Expected impact: Ability to independently lead fundamental and application work in close contact with experimental research.
Links with industry / industrial relevance (22)
The host group collaborates with BASF AG on the NMR chemical shifts in heavy-metal complexes in the context of catalytic processes. The proposed research is essential for success of the cooperation, as an improved treatment of spin-orbit effects is mandatory to achieve the desired computational accuracy.
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 chemical sciences inorganic chemistry noble gases
- natural sciences computer and information sciences software
- natural sciences chemical sciences inorganic chemistry halogens
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Programme(s)
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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
70569 STUTTGART
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.