Theoretical Investigation of Zeolites Using NMR: From DFT to Machine Learning
| Thesis title in Czech: | Teoretické zkoumání zeolitů pomocí NMR: Od DFT po strojové učení |
|---|---|
| Thesis title in English: | Theoretical Investigation of Zeolites Using NMR: From DFT to Machine Learning |
| Key words: | Kvantová chemie, teorie funkcionálu hustoty, modelování, výpočetní chemie, chemie materiálů, katalýza, NMR, zeolity. |
| English key words: | Quantum chemistry, density functional theory, modeling, computational chemistry, material chemistry, catalysis, NMR, zeolites. |
| Academic year of topic announcement: | 2017/2018 |
| Thesis type: | dissertation |
| Thesis language: | angličtina |
| Department: | Department of Physical and Macromolecular Chemistry (31-260) |
| Supervisor: | Christopher James Heard, Ph.D. |
| Author: | Chen Lei - assigned by the advisor |
| Date of registration: | 13.10.2017 |
| Date of assignment: | 13.10.2017 |
| Date of electronic submission: | 22.03.2025 |
| Date of proceeded defence: | 16.06.2025 |
| Opponents: | Dr. Michael Fischer |
| prof. Robert G. Bell | |
| Advisors: | prof. RNDr. Filip Uhlík, Ph.D. |
| Junjie He, Ph.D. | |
| Preliminary scope of work |
| Práce se soustředí na teoretický popis zejména mikroporézních materiálů (viz anglicka verze naplně práce). |
| Preliminary scope of work in English |
| The dissertation entitled "Theoretical Investigation of Zeolites Using NMR: From DFT to Machine Learning" is a theoretical PhD project focusing on the computational investigation of (mostly) microporous materials such as zeolites and metal-organic frameworks. Accurate determination of the structure of the material is the first task for every material investigated. Detailed knowledge of the environment of spectroscopically active species in the system is the key to atomistic interpretation of the advanced spectroscopies used for the material characterization. Both, optical as well as catalytic properties can be fine-tuned by small modifications in the active center environment. The main focus will be devoted to understanding solid state NMR techniques that is often used for characterization of materials.
While this is a theoretical project, it will be carried out in close collaboration with experimentalists; thus understanding experimental techniques is an integral part of the project. The student will develop an optimal (highly accurate while computationally tractable) computational strategy to describe the spectroscopic characteristics of the material and increase the overlap with experimental results. |