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Molecular chemical physics and sensorics
Doctoral Programme,
Faculty of Chemical Engineering
The aim of the doctoral study programme Molecular Chemical Physics and Sensors is to prepare highly qualified specialists in the interdisciplinary fields of molecular chemical physics and sensorics. The main areas of study of this programme are related to knowledge of quantum physics and quantum chemistry, optics, electronics, vacuum physics, spectroscopy, modelling of molecules and molecular processes, and theoretical and experimental methods of studying nanostructures. As part of this study, PhD students will be prepared for independent research work in laboratories as well as for managerial positions at various levels, both in the public institutions and in the private sector. The aim of the doctoral study programme is to deepen and broaden students' knowledge so that they can combine experimental work with computational models and analyze large multivariate datasets with the aim of qualified evaluation of information and formulation of appropriate conclusions. CareersGraduates of the doctoral study programme Molecular Chemical Physics and Sensorics will have both deep theoretical knowledge and extensive experimental experience in chemical-physical disciplines (quantum theory, optics, optoelectronics, spectroscopy, computational chemistry and modelling of molecular and supramolecular systems, etc.). Graduates will be prepared for highly creative work in interdisciplinary teams dealing with molecular chemical physics, sensorics, spectroscopy, computational chemistry and nanostructure research, they will be able to communicate with experts in the field of measurement and control technology, physical and analytical chemistry, computer data evaluation or material research. Graduates will have extensive experience in communicating specialised knowledge in the form of written / electronic texts, especially in English, as well as oral and poster presentations. Programme Details
Ph.D. topics for study year 2026/27Ab initio modeling of charge-carrier mobility in polymorphic of organic semiconductors
AnnotationLarge structural and chemical variability of organic semiconductors raises the need for computational screening of the electronic structure of the bulk phase and related material parameters, such as the band gap or the charge-carrier mobility. The latter property remains rather low for most existing organic semi-conductive materials when compared to the traditional inorganic crystalline platforms of the optoelectronic devices. Understanding relationships among the bulk structure, non-covalent interactions therein, electronic properties, conductivity, and the response of all such properties to temperature and pressure variation will greatly fasten the material research in the field of organic semiconductors. This thesis will employ the established electronic structure methods with periodic boundary conditions, as well as fragment-based ab initio methods to map the cohesion of bulk organic semiconductors with the charge-carrier mobility is both crystalline and amorphous structures of these materials. Ab initio calculations and the Marcus theory will be used as the starting point for a detailed investigation of the impact of local structure variations, due to chemical substitution, thermal motion, or polymorphism on the conductivity of target materials. Ab initio refinement of cocrystal screening methods for active pharmaceutical ingredients
AnnotationModern formulations of drugs often rely on cocrystalline forms the crystal lattice of which is built from multiple chemical species, mainly an active pharmaceutical ingredient and another biocompatible compound being called a coformer in this context. These cocrystalline drug forms often exhibit higher solubility, stability or other beneficial properties when compared to crystals of pure active pharmaceutical ingredients. Since molecular materials tend to crystallize in single-component crystals rather than in cocrystals, the task of finding a suitable coformer for a given active pharmaceutical ingredient may be very tedious and labor demaning. To circumvent the costly experimental trial-and-error attempts, in silico methods can help to preselect a list of possible coformers offering a high probability of forming the cocrystal. Currently available methods focus on screening the electrostatic potential around the assessed molecules and empiric pairing of its maxima and minima for the individual molecules, which enables coformer screening with a fair accuracy for predominantly hydrogen-bonded molecules. This thesis will aim at incorporation of ab initio calculations of molecular interactions that will bring further improvements also for cocrystal screening of larger molecules with prevailing dispersion components of their interactions. Also the impacts of stechiometry variations and of the spatial packing of the molecules in the cocrystal lattice will be newly considered, greatly enlarging the applicability range of the current cocrystal screening procedures. |
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Updated: 20.1.2022 16:26, Author: Jan Kříž