CORDIS Project
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This project focuses on improving the modeling of chemical reactions in porous materials, particularly zeolites, by developing new methods that accurately describe both strong and weak molecular interactions. The goal is to enhance the design of materials for applications such as catalysis and gas separation.
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 princ…
USTAV FYZIKALNI CHEMIE J. HEYROVSKEHO AV CR, v. v. i.
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