Materials for applications in optical devices and catalysis

• Thesis title in Czech: Materiály pro aplikace v optice, optoelektronice a katalýze
• Thesis title in English: Materials for applications in optical devices and catalysis
• Key words: Kvantová chemie, metody funkcionálu hustoty, modelování, výpočetní chemie, chemie materiálů, nanomateriály, katalýza elektronika, spintronika, nízko-dimensionální materiály, optické vlastnosti, magnetické vlastnosti.
• English key words: Quantum chemistry, density functional theory, modeling, computational chemistry, material chemistry, nanomaterials, catalysis, electronics, spintronics, low-dimensional materials, optical properties, magnetic properties.
• 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
• Advisors: doc. RNDr. Filip Uhlík, 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

Disertation entitled "Materials for applications in optical devices and catalysis" is 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. Detail knowledge of the environment of spectroscopically active species in the system is the key for 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 stat NMR techniques that is often used for characterization of materials.
While this is a theoretical project, it will be carried out in the close collaboration with experimetalists; thus understanding of experimental techniques is an integral part of the project.
Student will develop an optimal (highly accurate whle computationally tracktable) computational strategy to describe spectroscopic characteristics of the material and increase the overlap with experimental results.