Objective
Computational modelling of molecules and materials has had a great impact
on understanding experimental observations and suggesting new routes for
development. A prominent example are chemical reactions where modelling allows
one to follow the motion of atoms and to obtain a detailed insight into the process.
To model chemical reactions, quantum mechanics for electrons is needed
and currently the most widely used method for this task is Kohn-Sham
density functional theory (DFT). DFT is exact in principle, but in practice,
different approximations are made. These approximations affect the accuracy
of description of both strong intramolecular forces (chemical bonds)
and weaker intermolecular interactions (e.g. van der Waals forces).
If the errors are significant, one can obtain misleading results.
Systems where an accurate description of both strong and weak forces
is crucial are molecules in porous materials, such as zeolites.
Zeolites are important industrial catalysts and also perspective materials
for gas separation. During the catalytic process, molecules interact
first weakly with the zeolite before chemical reaction takes place.
Therefore, if we want to further improve the function of porous materials
or develop new ones with desired chemical activity, we need to be able to
model reliably both strong and weak forces.
It is the goal of this project to develop new reliable methods that will
enable the development of new materials. This goal will be accomplished
by combining state-of-the-art DFT approximations for modelling strong
and weak interactions and implementing promising schemes recently proposed.
Using the expertise of the host group, we will use data available for zeolites
and molecules in zeolites to validate the methods and understand their accuracy.
The ability to model reliably processes in porous materials will have a large
impact on the development of materials in a range of fields, including
materials for solving future energy needs.
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: https://op.europa.eu/en/web/eu-vocabularies/euroscivoc.
CORDIS classifies projects with EuroSciVoc, a multilingual taxonomy of fields of science, through a semi-automatic process based on NLP techniques. See: https://op.europa.eu/en/web/eu-vocabularies/euroscivoc.
- natural sciences physical sciences quantum physics
- natural sciences chemical sciences inorganic chemistry inorganic compounds
- natural sciences chemical sciences physical chemistry quantum chemistry
- natural sciences chemical sciences catalysis
- natural sciences mathematics
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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.
182 00 PRAHA
Czechia
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.