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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
Vypsané disertační práce pro rok 2025/26Ab 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.
Contact supervisor
Study place:
Department of Physical Chemistry, FCE, VŠCHT Praha
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.
Contact supervisor
Study place:
Department of Physical Chemistry, FCE, VŠCHT Praha
Quantum computing for chemistry in noisy intermediate-scale quantum era
AnnotationQuantum computers represent one of the greatest technological promises of our time, as they offer unprecedented computational power through exponential speed-up of certain problems. Finding the ground (and low-lying) electronic states of molecules, which is a central task of quantum chemistry, is among these problems. In fact, quantum computers have the potential to bring a paradigm shift in chemical research. The aim of this doctoral thesis will be the development of new hybrid quantum-classical algorithms based on the variational quantum eigensolver (VQE), which will enable the solution of realistic chemical problems on current quantum computers that do not yet allow for the implementation of robust quantum error correction.
Contact supervisor
Study place:
J. Heyrovsky Institute of Physical Chemistry of the CAS
Quantum Sensing Using Optical Bionanosensors
AnnotationQuantum nanosensors offer significant advantages over classical sensors, including high sensitivity and resolution. One type of such quantum nanosensor is photoluminescent nanoparticles, whose detection is based on monitoring luminescence changes in response to external stimuli. The goal of the project is to read optical nanosensors using pulsed optical EPR detection and tracking spectral changes. The student will design and implement advanced pulse sequences into an existing quantum confocal microscope, conduct measurements, and analyze the results. Furthermore, they will optimize the sensitivity of the nanosensors through chemical surface modifications. The outcome of the project will be time-resolved, localized quantum detection in biologically relevant environments.
Contact supervisor
Study place:
Institute of Organic Chemistry and Biochemistry of the CAS
Protective shields for autonomous systems against electromagnetic interference
AnnotationThe rapid advent of autonomous systems such as robotic assistants, drones or self-driving vehicles has inevitably brought with it an increase in the use of positioning devices, such as microwave sensors, or advanced lidar, radar or radio technology. This also increases the likelihood of the occurrence of undesired interferences of this electromagnetic wave with the integrated circuits of the autonomous device, which may in turn lead to an increased probability of the occurrence of dangerous phenomena, including accidents and loss of life. The aim of this work is therefore to develop new materials for the attenuation of electromagnetic interference and to apply them as protective shields in the operating area of the electromagnetic spectrum of existing positioning systems. The work will focus on the search, synthesis and characterization of suitable electrical and magnetic materials and their nanostructured analogues and the subsequent design, manufacture and testing of new lightweight and flexible shields. Part of the work will also be modelling and evaluation of the shielding efficiency of protective shields in simulated and real conditions of operation of autonomous systems.
Contact supervisor
Study place:
Department of Mathematics, Informatics and Cybernetics, FCE, VŠCHT Praha
Preparation and Characterization of Quantum-Optical Bionanosensors
AnnotationPhotoluminescent nanodiamonds represent a novel type of quantum biosensor that exploits changes in luminescent properties in response to external stimuli. Compared to classical sensors, they offer the benefits of high sensitivity and resolution but are often nonspecific. The aim of the project is to chemically functionalize these sensors for specific and sensitive detection in biologically relevant environments. To achieve this, the student will employ covalent surface modifications of nanosensors in a colloidal state and subsequently characterize them. The functionality of the constructed nanosensors will be verified using a quantum confocal microscope with advanced pulse sequences. The outcome of the project will be time-resolved, localized quantum detection of specific molecules.
Contact supervisor
Study place:
Institute of Organic Chemistry and Biochemistry of the CAS
Sensor arrays of tactile temperature and pressure sensors
AnnotationTactile temperature or pressure sensors are devices used in robotics to evaluate the robot's interaction with other objects. These include, for example, manipulating an object, measuring the slip of a gripped object, determining the coordinates of the position of the object or measuring the magnitude of the force acting on the object. The extreme case is complex tactile systems, the purpose of which is to simulate and replace human touch. The sensors used for these purposes must be sufficiently miniature, sensitive to small changes in pressure, must have favorable dynamic properties and time and operational stability of the parameters. Due to the expected high density of tactile sensors connected in simple applications, there must be the possibility of their operation in the form of sensor arrays and data processing using advanced mathematical and statistical algorithms. Last but not least, the cost of producing them must be reasonable so that they can be easily replaced in the event of wear. The aim of this work is therefore to develop new types of tactile temperature and pressure sensors based on modern nanomaterials, which can be used in experiments with the measurement of temporally and spatially distributed forces acting on the matrix of sensors. Part of the work will be the preparation, characterization and processing of thermoelectric and piezoresistive materials based on organic nanostructured semiconductors and carbon nanostructures. Testing of these substances will include, inter alia, structural, chemical and mechanical analysis and measurement of electrical properties in both direct and alternating electric fields. Selected materials will then be processed into sensitive sensors. Part of this work will also be the design of sensor arrays and their testing and signal processing using advanced algorithms.
Contact supervisor
Study place:
Department of Mathematics, Informatics and Cybernetics, FCE, VŠCHT Praha
Spinristor and memristor: molecular switches with added functions.
AnnotationWith the miniaturization of electronic components nearing its limits, single-molecule components hold great potential as a solution. Our proposal aims to address a gap in molecular electronics by developing switchable spin-filters. We will begin with an in-depth in silico survey to identify experimentally viable molecules, with a focus on introducing spin-filtering via open-shell metal atoms, chirality, or both. Our initial targets include metalloporphyrins, helicenes, short peptides, and endohedral fullerenes. By combining spin-filtering with field-induced spin crossover and isomerization, we can control the transmission properties of these molecules. We will construct a library of in silico characterized systems and use electronic structure to gain a fundamental understanding of their function. The best compounds will be synthesized and characterized experimentally to guide further experiments and provide feedback for our rational design. Ultimately, we envision applications in data storage and in-memory computing.
Contact supervisor
Study place:
Institute of Organic Chemistry and Biochemistry of the CAS
Computer modeling and machine learning of early protein-RNA interactions
AnnotationLife on Earth originated approximately 4 billion years ago from the so-called prebiotic soup of biomolecules. The abiogenesis of key cellular components, such as the ribosome, occurred as a biophysical optimization of reaction networks. Building blocks of biomolecules interacted with each other, forming short oligomers. Interactions among oligomers likely led to biomolecular complexes with catalytic activity and the formation of primitive biopolymers. This work will focus on the early interactions between peptides and RNA under prebiotic conditions. It will investigate the influence of environmental factors (e.g., ions or pH) on the ability of oligomers to associate and form more complex structures. The research will employ the framework of statistical mechanics, computer simulations, and machine learning principles.
Contact supervisor
Study place:
Department of Physical Chemistry, FCE, VŠCHT Praha
Development of modern electromagnetic radiation shields as passive protection of information against eavesdropping
AnnotationThe proliferation of modern electronics, integrated circuits, microprocessors and communication and computer technology in general brings with it a high risk of disclosing critical information about the infrastructure in which these elements are used. In the extreme case, there may be a leak or takeover of administrative privileges, which can be misused for digital vandalism, disclosure of important information or attacks on the infrastructure itself. One of the very effective and difficult to detect methods of these attacks is the remote eavesdropping on information that is emanated from electronic devices in the form of electric or magnetic fields. With the development of inexpensive radio technology and as a result of readily available libraries and signal processing algorithms, such an attack may no longer be the sole domain of rich, state-sponsored organizations, but may gradually be adopted by the mainstream hacking community and misused for criminal purposes. The aim of this work is to explore the possibilities and develop and test light and flexible protective shields based on modern nanomaterials, which will serve as an effective passive protection of electronic devices against remote eavesdropping. For this purpose, new composite materials based on electrically conductive nanoparticles with magnetic properties will be prepared. The possibilities of their compatibility with the carrier, chemical structure and morphology, mechanical, electrical and magnetic properties and methods and the possibilities of their processing into the required shape and form suitable for use in miniature electronics will be studied. The experiments will also include testing passive shields in simulated and real conditions and evaluating their ability to dampen electromagnetic waves emitted by electronic devices.
Contact supervisor
Study place:
Department of Mathematics, Informatics and Cybernetics, FCE, VŠCHT Praha
Development of novel computational methods for polaritnic chemistry
AnnotationThe rapidly developing field of polaritonic chemistry represents a completely new approach to chemistry. In this field, light is not just a secondary factor in chemical reactions or a general source of energy, but it plays a much more significant role. Due to the strong interaction of molecules with resonant cavity modes, hybrid states of light and matter, known as polaritons, emerge. These states directly influence the properties of molecules and offer alternative pathways for the direct control and manipulation of chemical processes. In chemical reactions, polaritonic chemistry can, for example, replace the function of traditional catalysts. This work aims to develop new computational approaches for describing strongly correlated molecules in resonant cavity environments, based on the density matrix renormalization group (DMRG) method.
Contact supervisor
Study place:
J. Heyrovsky Institute of Physical Chemistry of the CAS
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Updated: 9.2.2024 12:34, Author: Jan Kříž