Czech Republic (the)
Faculty of Science, Charles University| The award | How you will study | Study duration | Course start | Domestic course fees | International course fees |
|---|---|---|---|---|---|
| PhD | Full-time | find out | find out | 0 | 0 |
Project summary
The necessary transfer to sustainable society requires minimization of negative impact of chemical industry to environment by searching for new chemical reactions and catalysts. Theoretical methods based on quantum chemistry and statistical thermodynamics due to tremendous advances both of computer hardware and computational methods are becoming an important partner for experiments and frequently are faster, cheaper, not limited by extreme conditions of reactions or toxicity of compounds, although their accuracy is frequently lower. One of the main advantage is direct study of reaction mechanisms that is experimentally very difficult. In this project we will study theoretically mechanisms of reactions starting from the simplest homogeneous reactions without metals, then reactions with metals, heterogeneous reactions on zeolites, on MOFs (metal-organic frameworks), COFs (covalent-organic frameworks) up to possibly reactions catalyzed by enzymes using QM/MM (quantum mechanics/molecular mechanics) approaches.
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