Koordinátor/ka náboru a administrativní pracovník/pracovnice sekretariátu katedry
Open Positions
open post doctoral and PhD positions of the departmentOpen postdoc and PhD positions
The Faculty of Science, Charles University (Prague, Czech Republic) invites applications for a Post-doctoral position in the Department of Physical and Macromolecular Chemistry.
Koordinátor/ka náboru a administrativní pracovník/pracovnice sekretariátu katedry
Koordinátor/ka náboru a administrativní pracovník/pracovnice sekretariátu katedry
moreDevelopment of MXene-Based Hybrid Catalysts for Efficient Photo- electrochemical Hydrogen Production
This PhD research aims at the development of novel hybrid catalysts for hydrogen production through photo-electrochemical (PEC) water splitting, emphasizing innovative, cost-effective materials and novel composite architectures. The work will focus on exploring MXenes (2D transition metal carbides/nitrides) as non-precious metal co-catalysts in combination with photoactive materials like ... more
Stabilization of metal nanoparticles by defects of 2D zeolites
Mgr. Ph.D., Michal Mazur
Metal nanoparticles confined within zeolite pores exhibit enhanced catalytic activity, high sintering resistance, and uniform active sites distribution. However, their performance is often limited by diffusion constraints. A promising alternative is the emerging class of 2D zeolites, which combine the benefits of traditional zeolite confinement with improved accessibility. These materials, ... more
Ionization of weak polyelectrolytes in the semidilute and entangled regimes
Ing., Ph.D., Lucie Nová
The relationship between ionization and morphology in weak polyelectrolyte systems is complex and is influenced by external conditions such as pH, ionic strength, and polymer concentration. While extensive studies have clarified the behavior of weak polyelectrolytes in dilute solutions, understanding their characteristics in the semidilute and concentrated regimes remains an ... more
Theoretical study of chemical reaction mechanisms
Prof. RNDr., Ph.D., Filip Uhlík
The necessity of transitioning to a sustainable society entails minimizing the negative impacts of the chemical industry on the environment and the need to search for new chemical reactions and novel catalysts. Theoretical methods based on quantum chemistry and statistical thermodynamics are becoming important partners to experimental techniques due to ... more
Design of nanomaterials by concerted structural and chemical modification of labile precursors
CSc., Maksym Opanasenko
Due to molecular sieving effect, high adsorption capacity and adjustable chemical composition zeolites are efficient adsorbents and catalysts for a number of processes. However, there is still a lack of synthesis tools for generation of zeolite frameworks with predetermined topology. Controllable zeolite synthesis is a matter of interest for both ... more
Design of advanced catalytic materials by top-down construction and crystal structure nano-architectonics
Mgr. Ph.D., Pavla Eliášová
Zeolites hold a key position as heterogeneous catalysts and adsorbents due to their high surface area, molecular sieving effect, and versatility in chemical composition and structural topology. However, the hydrothermal synthesis process traditionally employed for their preparation is complex and not yet fully understood. This complexity renders challenging the precise ... more
Functional Polymers and Boron-Based Nanostructures for Biomedical Applications
Ing., Ph.D., Mariusz Uchman
The project focuses on the development of advanced polymeric materials containing phenylboronic acids and boron clusters for biomedical applications. The work will involve the synthesis of well-defined block and branched polymers using controlled polymerization techniques such as RAFT, ATRP, ROP, or ROMP. These polymers will be designed to enable the ... more
Synthesis of smart polymer-coated nanomaterials for Pickering interfacial catalysis
Doc., RNDr., Ph.D., Ondřej Sedláček
Within the dissertation project, we will develop novel stimuli-responsive polymers for coating porous inorganic nanoparticles (e.g., zeolites) for catalytic and biomedical applications. In particular, the nanoparticles will be used to stabilize Pickering emulsions in Pickering interfacial catalysis. By application of stimuli (light, change of pH), the responsive polymer coating will ... more
Synthesis of advanced stimuli-responsive polymers for biomedical applications
Doc., RNDr., Ph.D., Ondřej Sedláček
This dissertation focuses on the design and synthesis of advanced stimuli-responsive polymers for biomedical applications, including polymer therapeutics and medical devices. By leveraging modern polymerization techniques (e.g., controlled radical polymerizations such as ATRP and RAFT) and exploring poly(2-oxazoline) systems, we aim to achieve precise control over polymer structure and function. ... more
Development of conjugated hyper-cross-linked porous organic polymers for sorption and catalytic applications
Doc. RNDr., Dr., Jan Sedláček
The aim of the dissertation project will be the design, development and optimization of new synthetic procedures for the preparation of sorptionally and catalytically active conjugated Porous Organic Polymers (POPs). The prepared amorphous POPs should combine porosity given by hyper-cross-linking with the so-called intrinsic porosity reflecting the rigidity and bulkiness ... more
Polymeric materials with covalently attached anionic boron clusters
prof. RNDr., Ph.D., Pavel Matějíček
Polymeric nanostructures containing anionic clusters are very promising because these nanosystems are capable of transferring or exchanging counterions. The resulting systems thus have great potential as ion-conducting materials in potential applications.
During the doctoral study, the student will master the basic methods of exoskeletal substitution of anionic boron cluster compounds ...
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Modeling of the Gibbs-Donnan equilibrium in protein solutions
Doc. RNDr., Ph.D., Peter Košovan
Dialysis, ultra- and dia-filtration is used in the industry to purify the protein solutions. As a consequence of the Donnan equilibrium and electrostatic interactions, pH in the protein solution (retentate) is different from the buffer in the permeate. In some cases, these interactions may cause undesired precipitation and consequent loss ... more
Ionization of weak polyelectrolytes in the semidilute and entangled regimes
Ing., Ph.D., Lucie Nová
The relationship between ionization and morphology in weak polyelectrolyte systems is complex and is influenced by external conditions such as pH, ionic strength, and polymer concentration. While extensive studies have clarified the behavior of weak polyelectrolytes in dilute solutions, understanding their characteristics in the semidilute and concentrated regimes remains an ... more
Developing machine learning tools for reactive atomistic material modelling
RNDr., Ph.D., Lukaš Grajciar
Machine learning force fields (MLFFs):
- Generation of reference ab initio database of energy/force/stress data and/or data mining of thereof and/or combination of existing datasets via, e.g., multi-task learning (e.g., ala https://doi.org/10.26434/chemrxiv-2023-8n737)
- Training of machine learning force fields using deep neural networks (e.g., using equivariant message passing networks such ...
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Operando Modelling of porous catalytic nanomaterials via machine learning
Ph.D., Christopher James Heard
Application of cutting edge machine-learning based methods in support of quantum chemistry calculations for enhanced sampling and analysis of catalytic porous materials (zeolites, MOFs, silicate derivatives) - towards bottom-up design of functional porous nanomaterials. Training, optimization and use of class-specific, reactive ML interatomic forcefields, combined with spectral characterization (NMR, FTIR, ... more
Coarse-grained models for quantitative prediction of acid-base properties of peptides and proteins
Doc. RNDr., Ph.D., Peter Košovan
The main focus of this thesis is to develop coarse-grained force fields which enable quantitative prediction of the net charge of peptides and proteins at various pH. It builds on the previous work of our research group, where we have shown that very simple models can quantitatively predict net charge ... more
ML-assisted design and characterization of oxide-supported metal nano-catalysts
Ph.D., Christopher James Heard
Use of ML-accelerated (and quantum chemistry-supported) simulations for bottom-up design of metal/metal-oxide cluster-based supported nanocatalysts for sustainable chemistry applications.The grand challenge in the field of supported nanocatalysts is to design materials with the maximum catalytic activity/selectivity, using the least catalytic material, while maintaining stability against deactivation. Single atom and sub-nanometre ... more
The role of acid-base equilibria in polyelectrolyte complexation and biomolecular condensation
Doc. RNDr., Ph.D., Peter Košovan
Electrostatic interactions are one of the main driving forces of both, complexation of synthetic polyelectrolytes, and formation of biomolecular condensates. The net charge of these molecules is determined by the pH, therefore it is one of the key factors setting the conditions for condensation. Furthermore, a change in the pH ... more

PhD fellow in "Stabilization of metal clusters on the zeolite supports and their assessment by in-situ electron microscopy methods"
Mgr. Ph.D., Michal Mazur
Project summary:
Metal nanoparticles immobilized at zeolite supports are important class of heterogenous catalysts for hydrogenation and dehydrogenation, reforming, and water-gas shift reactions. Zeolites, porous elementosilicates, are used to encapsulate metal nanoparticles to improve their stability. Currently, in-situ encapsulation and post-synthesis functionalization are two main synthesis strategies for metal incorporation ... more