Objective
Most of the known organic compounds exist in crystalline form, and their stability, electronic properties and reactivity depend upon the electron density distribution in the molecules and the intermolecular interactions. This project aims to develop methods in the field of quantum crystallography to estimate accurate electronic and chemical properties of molecular crystals from a combination of ultra-high resolution X-ray /neutron diffraction experiments and quantum chemical calculations. Experimental X-ray wavefunctions will be derived by fitting against high-resolution diffraction data, and hence they are expected to be superior to the wavefunctions from pure quantum chemical calculations. These X-ray wavefunctions will be exploited to derive not just the accurate electron density distribution but also the energies in crystalline materials. The results from the X-ray wavefunctions will be compared against those from the conventional X-ray charge density multipolar modeling and high level density functional theory calculations. Intended outcomes of the action include experimental values for intermolecular energies, crystal lattice energies, electronic band gaps and ionization energies. The band gap energies for known organic semiconductors will be calibrated against available spectroscopic data. The fundamentally novel approach proposed in the action will represent the first attempt to derive the energy levels in crystals from diffraction data. These descriptors will be applied to study unexplored types of chemical bonding, intermolecular interactions, and the electronic structure of molecular crystals. Thus a subatomic-level understanding of how molecules bind to each other, and their energetics in crystals will help the rational design of new crystal forms, leading to 'crystal engineering' of pharmaceutical drugs with better efficacy, and functional organic materials with useful properties as opposed to trial-and-error based approaches.
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 materials engineering crystals
- natural sciences chemical sciences organic chemistry
- natural sciences earth and related environmental sciences geology mineralogy crystallography
- natural sciences physical sciences atomic physics
- natural sciences physical sciences electromagnetism and electronics semiconductivity
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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-2017
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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.