Cel Computational modelling of molecules and materials has had a great impacton understanding experimental observations and suggesting new routes fordevelopment. 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 neededand currently the most widely used method for this task is Kohn-Shamdensity 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 forcesis crucial are molecules in porous materials, such as zeolites.Zeolites are important industrial catalysts and also perspective materialsfor 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 materialsor develop new ones with desired chemical activity, we need to be able tomodel reliably both strong and weak forces.It is the goal of this project to develop new reliable methods that willenable 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 largeimpact on the development of materials in a range of fields, includingmaterials for solving future energy needs. Dziedzina nauki natural sciencesphysical sciencesquantum physicsnatural scienceschemical sciencesinorganic chemistryinorganic compoundsnatural scienceschemical sciencesphysical chemistryquantum chemistrynatural scienceschemical sciencescatalysisnatural sciencesmathematics Program(-y) H2020-EU.1.3. - EXCELLENT SCIENCE - Marie Skłodowska-Curie Actions Main Programme H2020-EU.1.3.2. - Nurturing excellence by means of cross-border and cross-sector mobility Temat(-y) MSCA-IF-2014-EF - Marie Skłodowska-Curie Individual Fellowships (IF-EF) Zaproszenie do składania wniosków H2020-MSCA-IF-2014 Zobacz inne projekty w ramach tego zaproszenia System finansowania MSCA-IF-EF-ST - Standard EF Koordynator USTAV FYZIKALNI CHEMIE J. HEYROVSKEHO AV CR, v. v. i. Wkład UE netto € 154 720,80 Adres DOLEJSKOVA 2155/3 182 23 Praha Czechy Zobacz na mapie Region Česko Praha Hlavní město Praha Rodzaj działalności Other Linki Kontakt z organizacją Opens in new window Strona internetowa Opens in new window Uczestnictwo w unijnych programach w zakresie badań i innowacji Opens in new window sieć współpracy HORIZON Opens in new window Koszt całkowity € 154 720,80