Physchem.cz

The necessity of transitioning to a sustainable society entails minimizing the negative impacts of the chemical industry on the environment and the need to search for new chemical reactions and novel catalysts. Theoretical methods based on quantum chemistry and statistical thermodynamics are becoming important partners to experimental techniques due to advancements in methodology and computational technology. These theoretical approaches are often faster and more cost-effective, unaffected by extreme conditions or the toxicity of substances, although their accuracy is frequently still lower. One of the main benefits is the ability to directly study the mechanisms of chemical reactions, which is experimentally very challenging. In this project, we intend to use theoretical methods to explore unknown reaction mechanisms of selected reactions, ranging from simpler cases of homogeneous chemical reactions without metals, through reactions involving metals, to heterogeneous reactions on zeolites, metal-organic frameworks (MOFs), covalent-organic frameworks (COFs), and potentially even enzyme-catalyzed reactions using molecular mechanics/quantum mechanics (MM/QM) approaches. Interesting and currently underexplored reactions will be selected from the literature based on their anticipated complexity and significance.