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Technická 5
166 28 Prague 6 – Dejvice
IČO: 60461373 / VAT: CZ60461373

Czech Post certified digital mail code: sp4j9ch

Copyright: UCT Prague 2015
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Head of the Department

Prof. RNDr. et Bc. Petr Slavíček, Ph.D.
e +420 22044 3687
b Petr.Slavicek@vscht.cz

 ◳ SlavicekPetr_2021_copy (jpg) → (šířka 215px)

Secretary

Lucie Fialková
e +420 22044 4269
b Lucie.Fialkova@vscht.cz

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Our department is a part of Faculty of Chemical Engineering of Prague University of Chemistry and Technology. It provides a two-semester course in basic physical chemistry and two-semester tuition in laboratory practice. The aim of the course is to provide students with theoretical background for effective control of important chemical operations, for production of organic and inorganic chemicals, pharmaceutical and petrochemical products.

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In addition to this, in the following years the department provides advanced education in physical chemistry for selected students within the framework of its own specialization. These special courses are designed with emphasis on the research carried out in the department. The graduate will be qualified for a position of a manager or researcher mainly in chemical, petrochemical or pharmaceutical industry; however, this education qualifies him for a variety of other activities, too. For more information see the education.

Of course, the department provides the research work in the field of physical chemistry. The main goal is the applied thermodynamics, but we also study kinetic processes, membrane separations and deal with theoretical physical chemistry. For details see the research activities.

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Our students can find a lot of useful information for the basic physical chemistry and special courses on our web pages.

Textbooks in English

Some of our textbooks are available also in English

Lectures in English

Software

Software developed in our department includes both educational and scientific applications. It covers computer simulations, databases, and phase equilibria. More info on separate site.

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The joint seminars of Department of Physical Chemistry, University of Chemistry and Technology Prague and Institute of Organic Chemistry and Biochemistry (IOCB), Czech Academy of Sciences, will be held  on Fridays, at 2:30 pm in the conference room of Faculty of Chemical Engineering (4th floor, building A of UCT, room A402) or seminar room of IOCB (4th floor, building B "Květák, room B.4.29).

Upcoming talks in spring term 2023/24

v archive of seminars

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Theoretical chemistry

Phase, interphase and chemical equilibria

Physicochemical properties

Chemical physics

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Head of group

Prof. Květoslav Růžička, Ph.D.
kvetoslav.ruzicka(at)vscht.cz
e +420 22044 4116
A131

Team members

Prof. Michal Fulem, PhD.
Vojtěch Štejfa, PhD.
Alex Mathers
Václav Pokorný

Research topic

Description of the vapor-liquid and vapor-solid equilibria for i) high-boiling substances classified as potential contaminants; ii) organometallic compounds used as MOVPE precursors; iii) biogenic compounds (terpenes, fragrances, H-bonding compounds, infochemicals). This includes

a) experimental determination of vapor pressure in low-pressure region (below 1 kPa);

b) calorimetric determination of heat capacities and enthalpies of phase transitions for solids and moderately volatile liquids (temperature range from 2 K to 600 K);

c)state of the art ab-initio calculations of ideal gas thermodynamic properties;

d) simultaneous correlation (SimCor) of vapor pressures and thermal derived quantities, which allows evaluation of vapor pressure (and vaporization/sublimation enthalpies) in the region of extremely low vapor pressures, where direct determination is not feasible;

e) Development, validation and application of ab initio computational methodologies for calculations of thermodynamic properties, phase diagrams and polymorphism of molecular crystals;

f) Molecular-dynamics simulations and calculations of thermodynamic and structural properties of ionic liquids.

Sublimation enthalpies obtained by SimCor are used as a benchmark for development of ab initio methodologies leading to reliable lattice energies and prediction of sublimation equilibria.

Calorimetry is used also for studying novel inorganic materials used for fabrication of semiconductors; polyaromatic hydrocarbons and bitumens; compounds of pharmaceutical interest

 

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Find more information about Laboratory of Applied Thermodynamics at

atductp.webnode.cz

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Head of group

Ing. Daniel Bím, Ph.D.
b daniel.bim(at)vscht.cz
e 22044 4492
d B2-150b

Team members

Tereza Edlová

We are looking for new team members!

Research topic

In our lab, we combine experimental techniques with computational modeling tools to understand and solve challenging issues in transition-metal photoredox catalysis. Our approaches range from organic and inorganic synthesis, molecular spectroscopy, electrochemistry, photochemistry to quantum chemical methods, providing flexibility to tackle challenging problems from multiple angles. By manipulating the ligands of transition metal catalysts and reaction conditions, we aim to explain how the pre-catalysts are converted by light or electric potential into catalytically active species and understand the relationship between their electronic structure and reactivity, stability, and speciation. The emphasis is placed on understanding the reaction mechanisms to improve the state-of-the-art catalysts or to design new, more efficient and selective systems for applications in sustainable organic synthesis and energy research.

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Find more information about the Laboratory of photoredox catalysis at 

dbim-group.vscht.cz

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Head of group

doc. Ing. Ctirad Červinka, Ph.D.
b ctirad.cervinka@vscht.cz
22044 4485
d ZB4-06
X: @CervinkaGroup

Team members

Ing. Martin Klajmon, Ph.D.
Ing. Jan Ludík
Ing. Petr Touš
M.Sc. Reynaldo Geronia II

Research topic

Our research is threaded with modeling the relationships between the behavior of individual molecules and the properties of materials. In molecules, we are interested in the distribution of electron density, the energies with which they move, and how strongly they feel the presence of surrounding molecules. We try to calculate these aspects from first principles using quantum chemistry methods. Based on these calculations, we then model measurable macroscopic properties of materials such as density or melting point (for pharmaceuticals), charge carrier mobility (for semiconductors), or volatility (for ionic liquids). A frequent task is to use our calculations to find substances with optimal properties for specific applications from an immense number of molecules—such as potential for the formation of mixed crystals, solvents ensuring the highest solubility, crystal structures with the highest conductivity, or solvents stabilizing the free surface of nanoparticles.
 
We aim to develop more accurate and computationally less demanding methods for describing the structure of molecular materials, their interactions, and their resulting macroscopic properties. In our models, we strive to minimize the amount of empirical input information so that we can truly predict the properties of new materials. At the same time, we need to achieve a high accuracy in describing individual interactions at the molecular level to obtain a good prediction of material properties. Additionally, we want to expand the applicability of our models towards more complex systems, from small molecules to large ones and from crystals to liquids.
 
We can divide our research activities into three categories:
 
- Molecular crystals like Lego building blocks
- In silico screening of material properties as the world championship of molecules
- Metal-organic frameworks as three-dimensional webs

 ◳ framonc (png) → (šířka 450px)

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Find more information about Laboratory of computational thermodynamics at 

https://sites.google.com/view/cervinkagroup/home

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Head of group

Ing. Vít Svoboda, Dr. sc. ETH Zürich
b vit.svoboda(at)vscht.cz
22044 4014
Z B2-252

Team members

Tereza Pavlíčková
Eva Temelkova
We are looking for new team members

Research topic

Our group specializes in both experimental and theoretical studies of ultrafast processes in molecules and plasmonic nanoparticles. We study photoexcited dynamics by employing laser pulses lasting from hundreds to thousands of attoseconds. The generation of these pulses was awarded the Nobel Prize in Physics in 2023. Such short pulses enable us to observe the "flow" of electrons through molecules and thus understand the fundamental physical principles of the interaction between matter and radiation. With some exaggeration, we can say that our group develops "photon cameras" capable of shooting molecular movies of electrons dancing around atomic nuclei. From these electronic dynamics, we can determine, through appropriate experiments such as time-resolved photoelectron spectroscopy, the changes that occur after photoexcitation. One of our group's specialties is the study of chiral molecules. Specifically, we are interested in how the chirality of a molecule changes during a chemical reaction and how chiral molecules can manipulate electron spin. Understanding these fundamental principles might one day lead to the construction of a quantum transistor based on chiral molecules, which will serve in quantum computers operating at room temperature.

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Head of group

Eva Muchová
ORCID: 0000-0002-3768-6208
X: @EMuchova10
email: eva.muchova@vscht.cz

 ◳ eva-muchova (png) → (ořez 215*215px)Eva Muchová completed her PhD at Charles University under the supervision of Professor Pavel Hobza (Insitutute of Organic Chemistry and Biochemistry AS CR). From 2016 to 2023 she worked in the group of Professor Petr Slavíček at UCT as an assistant professor. In October 2019, she started a postdoctoral research position with Professor Benedetta Mannucci at University of Pisa, focusing on methods for the description of solvent for advanced X-ray spectroscopies. In January 2021, she moved back to UCT. Recently, she closely cooperates with Dr. Rebecca A. Ingle from UCL London, Prof. Olle Björneholm from Uppsala University or Dr. Milan Ončák from University of Innsbruck on multiple projects.

News

A new paper in Nature Communications about the very first attoseconds of the birth of a hydrated electron.

Research interest

The research interests include theoretical modelling of optical and time-resolved X-ray spectroscopies, photoinduced processes in the solutions, theoretical photodynamics in realistic extended systems (liquids and solids), development of new approaches for ionization and electronically excited states.

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All B.Sc. and M.Sc. students are warmly welcome in A402! Please contact the group leader muchovae@vscht.cz

Alumni

Eva Didenko B.Sc. thesis (defended in 2023): Photochemistry of cyanine dyes
Marie Benešová B.Sc. thesis (defended in 2021): Chemistry and photochemistry of amoniacids on ice particles
Jan Cincibuch B.Sc. thesis (defended in 2021): Electrolytes in water and water in electrolytes, consultant
Radka Kittová B.Sc. thesis (defended in 2018): Aqueous droplets and ices in condensed phase: MD simulations of reversed micelles, consultant
Daria Victorovna Galaktionova B.Sc. thesis (defended in 2016): Optical Properties of Highly Absorbing Helquat Derivatives: Ab Initio Study, consultant
Michal BezekB.Sc. thesis (defended in 2015): Teoretical study of [2+2] photoaddition, consultant

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Theoretical Resonant Auger Spectroscopy

At present, one of my main focus is the Auger resonance spectroscopy. Auger resonance spectra carry information of both the valence space of molecules (the most difficult region for chemists) and the unoccupied orbitals (which is important in photochemistry). However, modeling and interpretation of the spectra is much less developed than in photochemistry in the visible domain and it is developing a range of new techniques. In cooperation with experimentalits we study a small organic molecules and molecules with heteroatoms. The experiments are done at synchrotrons (for instance SOLEIL Paris). We are gradually beginning to understand the subtle details of the signals and the connection to chemistry and photochemistry of molecules.

Theoretical Photochemistry in Solid Phase

This project focuses on modelling solid-state photochemistry and developing tools to assist in their chemical analysis. Recently, much effort has been devoted to understanding and influencing the local environment of catalytic sites in solids so that we are able to achieve the desired properties and associated reactivity. Very promising systems are the so-called atomically dispersed catalysts in which metal atoms (ions of Co, Ni, Cu, Fe, etc.) or small clusters of metals are deposited on nanoparticles (MgO or ZnO, etc.), which have a wide range of practical applications from heterogeneous catalysis to sensing.

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Outreach publications

          1. Role kationtů v radiačním poškození.  E. Muchová, J. Filgas,  Aldebaran Bulletin 3 (2024).
          2. The Limits of the Periodic Table. E. Muchová, P. Slavíček, Chem. Listy 113 (2019) 198.
          3. In the Shadow of Electrons: Nuclear Quantum Effects in Chemistry. D. Hollas, E. Muchová, P. Slavíček, Chem. Listy 5 (2016) 349.
          4. Some Coul-de-sacs on the Way to Quantum Atom. E. Muchová, P. Slavíček, Chem. Listy 108 (2014) 638.

Book chapters

Nanodiamonds: Behavior in Biological Systems and Emerging Bioapplications I. Řehor, J. Šlegerová, J. Havlík, H. Raabová, J. Hývl, E. Muchová, P. Cígler Carbon Nanomaterials for Biomedical Applications, Book Series: Springer Series in Biomaterials Science and Engineering, 5 (2016) 319-361.

Nanodiamonds as Intracellular Probes for Imaging in Biology and Medicine J. Šlegerová, I. Řehoř, J. Havlík, H. Raabová, E. Muchová, P. Cígler Intracellular Delivery II: Fundamentals and Applications, Edited by: A. Prokop, Y. Iwasaki, A. Harada, A, Book Series: Fundamental Biomedical Technologies 7 (2014) 363-401. 

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Theoretical Photochemistry in Solid Phase

Česko-rakouské mobility 2023-2024, 8J23AT031

This project focuses on modelling solid-state photochemistry and developing tools to assist in their chemical analysis. Recently, much effort has been devoted to understanding and influencing the local environment of catalytic sites in solids so that we are able to achieve the desired properties and associated reactivity. Very promising systems are the so-called atomically dispersed catalysts in which metal atoms (ions of Co, Ni, Cu, Fe, etc.) or small clusters of metals are deposited on nanoparticles (MgO or ZnO, etc.), which have a wide range of practical applications from heterogeneous catalysis to sensing.

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Head of group

doc. RNDr. Michal H. Kolář, Ph.D.
b kolarh@vscht.cz
e 22044 4257
d A402

Team members

Ing. Josef Cikhart
Mgr. Michaela Černeková
Ing. Hugo McGrath
MSc. Felipe C. Nepomuceno
Bc. Petr Linhart
Bc. Martin Mašek
Bc. Jakub Žváček
Aneta Hrádková
Petr Chalupský
Rudolf Kvasňovský
Arian A. Ott

Research topic

We are research group that lies on the borders of chemistry, biology, and physics. Our passion is to study how biomolecules move. And you can believe us, they move like Jagger! The zoo of biomolecules includes proteins, nucleic acids, membranes, polysacharides, and what all you know. Together, they are biopolymers: bio-, because they perform a biological function, and -polymers, because they consist of many simpler building blocks. 

The function of biomolecules is tightly coupled to their structure and dynamics and we are keen to understand their underlying principles. Using large-scale computer simulation, database analyses, and statistical mechanics, we study details of biomolecular motion at atomistic resolution. Our favorite biomolecular beast is the ribosome (a cellular protein factory), but we also deal with smaller complexes and molecules. Although we do fundamental research, we believe that the problems we solve may help fight antibiotic resistance or design more efficient drugs against neurodegeneration, cancer or viral infections.

Figure: Bacterial ribosome cross section. The detail shows several conformations of a nascent peptide in the exit tunnel.

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Find more information about the Biomolecular dynamics research group at 

http://mhko.science

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 ◳ Dante_logo (jpg) → (originál)

Head of group

Ing. Marcela Dendisová, PhD.
b marcela.dendisova(at)vscht.cz
e +420 22044 3694
AK07a

Team members

Pavel Matějka
Adéla Jeništová
Pavla Zaklová
Martin Král
Ladislav Lapčák
Karolína Salvadori
Matěj Kmetík
Ivan Kopal
Valerie Smeliková 

Research topic

The research of the laboratory (DANTE) is focused on plasmonic nanomaterials and their use in the field of plasmonic-enhanced optical spectroscopies and near-field microscopy. We are interested in new preparation methods of metallic (Au, Ag and Cu) nanostructured systems applying different approaches (from classical chemical reduction, over electrochemical metal coating, vacuum sputtering, to “green” synthesis using natural products). We develop methodologies of surface-enhanced and tip-enhanced vibrational spectroscopic techniques (SEVS, TERS, SNIM) for characterization of nanostructured surfaces, studies of physico-chemical processes in single molecular layer on plasmonic antennas, e.g. in the presence of radiation (surface photocatalytic reactions). We study assembled systems in micron and sub-micron scale starting from model monolayers of small organic molecules, over biologically important compounds to real samples – tissues, extracts of natural materials. We use advanced instrumental equipment which allows us to combine optical spectroscopies with microscopic techniques from optical microscopy to nanoscopic techniques (AFM, STM etc.).

 ◳ GA_Amphetamines (jpg) → (originál)

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Raman microscope –Renishaw (UK) – a dispersion Raman spectrometer with three sources of irradiation 457, 633 and 785 nm, corresponding gratings of 1200, 1800 and 2400 l/mm are available for the lasers, the scattered radiation is detected by a CCD camera. A Leica optical microscope with four objectives with 5×, 20×, 50× and 100× magnification serves as the cuvette space.

Scanning probe microscope – Innova Bruker microscope allowing scanning in different modes: AFM, STM, ….

TERS – tip-enhanced Raman spectroscopy – this type of nano-resolution vibrational spectroscopy is enabled due to the connection of a Raman microscope with an Innova microscope. It is possible to measure in STM or Tunning fork modes, measure individual spectra (tip in, tip out) or spectral maps.

IR sSNOM - Near-field scanning microscope in the infrared region (Neaspec, Germany) – the device serves for nanoimaging the distribution of various functional groups absorbing IR radiation in the mid-infrared region. The radiation source is QCL lasers emitting radiation in three regions, the device is also equipped with an interferometer and a very sensitive MCT detector. The method is based on atomic force microscopy.

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New superhydrophobic perfluorinated nanomaterials for advanced micro and bio applications 21-23131J GACR; a role: members of the team

Study of the initial self-assembly processes during the formation of biomimetic anchor layers 20-08679S GACR; a role: co-investigator

Study of plasticization of polymeric membranes and thermodynamics of multicomponent sorption for the development of effective membrane separations 18-08389S; a role: members of the team

Nonoobjects for water decontamination TJ01000072 TACR; a role: investigator

Development of temperature-dependent measurement techniques of surface-enhanced vibrational spectroscopy for bioanalysis and pharmacy GAP206/11/0951; a role: investigator

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2025

Kopal, I.; Švecová, M.; Král, M.; Michalcová, A.; Lapčák, L.; Matějka, P.; Dendisová, M. Exploring the variability of methylene blue´s surface-enhanced Raman scattering spectra – Impact of the experimental conditions (Plasmonic metal and excitation wavelength) and ongoing reactions (Reduction and photon-induced demethylation). Colloids and Surfaces A: Physicochemical and Engineering Aspects 2025, 709, 136187. DOI: https://doi.org/10.1016/j.colsurfa.2025.136187.

2024

Palounek, D.; Vala, M.; Bujak, Ł.; Kopal, I.; Jiříková, K.; Shaidiuk, Y.; Piliarik, M. Surpassing the Diffraction Limit in Label-Free Optical Microscopy. ACS Photonics 2024, 11 (10), 3907-3921. DOI: 10.1021/acsphotonics.4c00745.

Kmetík, M.; Kopal, I.; Král, M.; Dendisová, M. Characterization of Modified PVDF Membranes Using Fourier Transform Infrared and Raman Microscopy and Infrared Nanoimaging: Challenges and Advantages of Individual Methods. ACS Omega 2024, 9 (23), 24685-24694. DOI: https://doi.org/10.1021/acsomega.4c01197.

Smeliková, V.; Kopal, I.; Člupek, M.; Dendisová, M.; Švecová, M. Unveiling the Crucial Role of Chemical Enhancement in the SERS Analysis of Amphetamine–Metal Interactions on Gold and Silver Surfaces: Importance of Selective Amplification of the Narrow Interval of Vibrational Modes. Analytical Chemistry 2024, 96 (14), 5416-5427. DOI: https://doi.org/10.1021/acs.analchem.3c05189.

Salvadori, K.; Churý, M.; Budka, J.; Harvalík, J.; Matějka, P.; Šimková, L.; Lhoták, P. Chemoselective Electrochemical Cleavage of Sulfonimides as a Direct Way to Sulfonamides. The Journal of Organic Chemistry 2024, 89 (3), 1425-1437. DOI: https://doi.org/10.1021/acs.joc.3c01932.

Kral, M.; Dendisova, M.; Svoboda, J.; Cernescu, A.; Svecova, M.; Johnson, C. M.; Pop-Georgievski, O.; Matejka, P. Nano-FTIR spectroscopy of surface confluent polydopamine films – What is the role of deposition time and substrate material? Colloids and Surfaces B: Biointerfaces 2024, 235, 113769. DOI: https://doi.org/10.1016/j.colsurfb.2024.113769.

Kočiščáková, Z.; Král, M.; Jeništová, A. Detection of fragrances on the skin and study of their interaction using infrared and Raman spectroscopy. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 2024, 308, 123698. DOI: https://doi.org/10.1016/j.saa.2023.123698.

Surina, A.; Salvadori, K.; Poupě, M.; Čejka, J.; Šimková, L.; Lhoták, P. Upper Rim-Bridged Calix[4]arenes via Cyclization of meta Alkynyl Intermediates with Diphenyl Diselenide. Molecules 2024, 29 (6), 1237 https://doi.org/10.3390/molecules29061237.

Kopal, I.; Švecová, M.; Jeřábek, V.; Palounek, D.; Čapková, T.; Michalcová, A.; Lapčák, L.Matějka, P.Dendisová, M. Laser-Induced Reactions of 4-Aminobenzenthiol Species Adsorbed on Ag, Au, and Cu Plasmonic Structures Followed by SERS Spectroscopy. The Role of Substrate and Excitation Energy – Surface-Complex Photochemistry and Plasmonic Catalysis. ACS Omega 20249 (5), 6005-6017. DOI: https://doi.org/10.1021/acsomega.4c00121.

Hovorka, Š.; Hrdlička, Z.; Jeništová, A.; Švecová, M.; Izák, P.; Čížek, J.; Michalcová, A.; Hadravová, R.; Vopička, O. Impacts of ions on the plasticization of cellulose triacetate by fluorinated ionic liquids: Thermal properties, microscopy, Raman spectra, and sorption of pure enantiomers. Polymer 2024, 290, 126502. DOI: https://doi.org/10.1016/j.polymer.2023.126502.

2023

Kopal, I.; Švecová, M.; Plicka, M.; Dendisová, M. Time dependent investigation of copper colloids SERS-activity. Materials Today Communications 2023, 35, 105722. DOI: https://doi.org/10.1016/j.mtcomm.2023.105722

Salvadori, K.; Onali, A.; Mathez, G.; Eigner, V.; Dendisová, M.; Matějka, P.; Mullerová, M.; Brancale, A.; Cuřínová, P. An Insight into Anion Extraction by Amphiphiles: Hydrophobic Microenvironments as a Requirement for the Extractant Selectivity. ACS Omega 2023, 8 (46), 44221-44228. DOI: https://doi.org/10.1021/acsomega.3c06767.

2021

Švecová, M.; Volochanskyi, O.; Dendisová, M.; Palounek, D.; Matějka, P. Immobilization of green-synthesized silver nanoparticles for micro- and nano-spectroscopic applications: What is the role of used short amino- and thio-linkers and immobilization procedure on the SERS spectra? Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 2021, 247, 119142. DOI: https://doi.org/10.1016/j.saa.2020.119142.

Svoboda, J.; Král, M.; Dendisová, M.; Matějka, P.; Pop-Georgievski, O. Unraveling the influence of substrate on the growth rate, morphology and covalent structure of surface adherent polydopamine films. Colloids and Surfaces B: Biointerfaces 2021, 205, 111897. DOI: https://doi.org/10.1016/j.colsurfb.2021.111897.

Švecová, M.; Volochanskyi, O.; Král, M.; Dendisová, M.; Matějka, P. Advantages and drawbacks of the use of immobilized “green-synthesized” silver nanoparticles on gold nanolayer for near-field vibrational spectroscopic study of riboflavin. Applied Surface Science 2021, 557, 149832. DOI: https://doi.org/10.1016/j.apsusc.2021.149832.

Král, M.; Dendisová, M.; Matějka, P. Development and characterization of a novel reference sample for tip-enhanced Raman spectroscopy. Monatshefte für Chemie - Chemical Monthly 2021, 152 (9), 1119-1125. DOI: https://doi.org/10.1007/s00706-021-02808-5.

Kludský, M.; Dendisová, M.; Hrdlička, Z.; Jeništová, A.; Hovorka, Š.; Vopička, O. Nafion modified with simple bases and amino acid derivatives: Survey of physical properties and search for effective pervaporation membranes. Polymer Engineering & Science 2021, 61 (3), 891-905. DOI: https://doi.org/10.1002/pen.25638.

2020

Jeništová, A.; Loula, M.; Mestek, O.; Ulbrich, P.; Matějka, P. The effect of silver nanoparticles on the penetration properties of the skin and quantification of their permeation through skin barrier. Journal of Nanoparticle Research 2020, 22 (11), 332. https://doi.org/10.1007/s11051-020-05061-9.

2019

Dendisová, M.; Němečková, Z.; Člupek, M.; Prokopec, V. EC-SERS study of phenolic acids sorption behavior on Au, Ag and Cu substrates – Effect of applied potential and metal used. Applied Surface Science 2019, 470, 716-723. DOI: https://doi.org/10.1016/j.apsusc.2018.11.120.

Dendisová, M.; Palounek, D.; Švecová, M.; Prokopec, V. SERS study of fluorescent and non-fluorescent flavonoids: What is the role of excitation wavelength on SERS optical response? Chemical Papers 2019, 73 (12), 2945-2953. DOI: https://doi.org/10.1007/s11696-019-00757-2.

Skoupá, V.; Jeništová, A.; Setnička, V.; Matějka, P. Role of TiO2 Nanoparticles and UV Irradiation in the Enhancement of SERS Spectra To Improve Levamisole and Cocaine Detection on Au Substrates. Langmuir 2019, 35 (13), 4540-4547. https://doi.org/10.1021/acs.langmuir.9b00358.

2018

Švecová, M.; Ulbrich, P.; Dendisová, M.; Matějka, P. SERS study of riboflavin on green-synthesized silver nanoparticles prepared by reduction using different flavonoids: What is the role of flavonoid used? Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 2018, 195, 236-245. DOI: https://doi.org/10.1016/j.saa.2018.01.083.

Dendisová, M.; Jeništová, A.; Parchaňská-Kokaislová, A.; Matějka, P.; Prokopec, V.; Švecová, M. The use of infrared spectroscopic techniques to characterize nanomaterials and nanostructures: A review. Analytica Chimica Acta 2018, 1031, 1-14. DOI: https://doi.org/10.1016/j.aca.2018.05.046.

Jeništová, A.; Halajová, L.; Dendisová, M.; Matějka, P. Study of interactions between Gallic Acid and Skin Surface using Infrared Spectroscopy. Vibrational Spectroscopy 2018, 97, 119-128. DOI: https://doi.org/10.1016/j.vibspec.2018.06.009.

2017

Jeništová, A.; Dendisová, M.; Matějka, P. Study of plasmonic nanoparticles interactions with skin layers by vibrational spectroscopy. European Journal of Pharmaceutics and Biopharmaceutics 2017, 116, 85-93. DOI: https://doi.org/10.1016/j.ejpb.2016.12.011.

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 ◳ photox_2023 (png) → (originál)

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Head of group

prof. RNDr. Petr Slavíček, Ph.D.
petr.slavicek(at)vscht.cz
e +420 22044 3687
A135

Team members

Michal Belina
Jan Poštulka
Jan Polena
Jiří Janoš
Josef Filgas
Tomáš Jíra
Tomáš Ovad

Research topic

Laboratory of Theoretical Photodynamics aims at modeling interactions between photons and molecules. Due to advancement of laser technologies, light can be these days controlled in time, energy, or position with unprecedented precision. Our goal is to understand how we can control the molecules via the light. In our work we investigate a wide range of topics, e.g., biomolecular photostability, atmospheric photodynamical processes following the excitation of the molecules, interaction of molecules with high energy radiation or photoionization and charge-transfer reactions. At the same time, we aim to model molecules beyond the gas phase, investigating finite molecular aggregates or molecules in the condensed phase. Part of our work is also necessarily devoted to the development of new and more efficient techniques of molecular simulations. We develop new methods for simulating electronic spectra, new quantum chemical approaches or novel approaches for modeling solvent.

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Find more information about the Theoretical potodynamics research group at

photox.vscht.cz

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Head of group

Assoc. Prof. Alexandr Malijevský, Ph.D.
alexandr.malijevsky(at)vscht.cz
e +420 22044 4093
A327

Research topic

We study structure and phase behaviour of fluids that are in contact with confining (solid) walls using methods of statistical mechanics. It is well know that in the case of a planar wall, the wall-gas interface can exhibit wetting transition at a particular subcritical temperature. Our primary concern is to investigate the role of a wall geometry in adsorption behaviour of generic fluid models and to predict possible novel surface phase transitions induced by the wall geometry. In particular, we wish to determine their order and, in the case of continuous transitions, to evaluate the pertinent critical exponents. These studies can also be extended for dynamical processes of non-equilibrium systems.

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Head of group

Assoc. Prof. Karel Řehák, PhD.
karel.rehak(at)vscht.cz
e +420 22044 4039
AJ02

Team members

Pavel Morávek

Alumni

Martin Klajmon
Jiří Velas

Research topic

The group focus on experimental determination of solubilities of solids, liquids and gases and on computational treatment of data that involves correlations and prediction of solubilities by means of equations of state and other thermodynamic models. The laboratory is equipped with experimental apparatuses (usually of own design) for measurement of phase equilibria and analytical instruments (GC, UV-Vis spectrophotometer, KF-coulometer, vibration tube density meter). An apparatus for determination of vapour–liquid equilibrium (at low pressures), an apparatus for measurement of gas solubilities (0.1–5 MPa) and various experimental devices for determination of liquid–liquid and solid–liquid equilibria are operated in the laboratory.

Correlations and predictions of solubilities are based on utilization of models for the excess Gibbs energy (Wilson equation, NRTL, UNIQUAC, UNIFAC, NRTL-SAC) and equations of state of the PC-SAFT type. Computational treatments of data are usually done by self-made programs.

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Head of group

Assoc. Prof. Ivan Cibulka, CSc.
ivan.cibulka(at)vscht.cz
e +420 22044 4063, +420 22044 3782
AI04

Research topic

Experimental study of density and speed of sound for highly diluted aqueous solutions of organic substances in wide ranges of temperature and pressure. Evaluation of quantities related to chemical potential. Prediction of properties of aqueous solutions of organic substances using group contribution methods.

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Head of group

Prof. Karel Friess, Ph.D.
karel.friess(at)vscht.cz
e +420 22044 4029
d A137

Team members

Ondřej Vopička
Dániel Gardenö
Tereza-Markéta Durďáková
Jana Floreková
Josef Schneider
Jonatan Štercl
Saeed Jamali Ashtiani

Alumni

Marek Lanč

Research topic

The laboratory specializes in studying membrane processes for separating gases, vapors, and liquids. The group has a wide range of experimental equipment for studying permeation, sorption, and pervaporation of compounds in membranes. Furthermore, the equipment for preparing nanoparticles (MOF) and polymer or graphene oxide membranes or composite materials with carbon nanotubes is also available. In addition, the group is also focused on surface modification of membranes and modeling the transport of compounds in membranes.

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Find more information about Laboratory of Membrane Separation Processes at

www.membranegroup.cz

The laboratory also forms a larger collaborative structure with the group of Surface and Interface Phenomena

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Head of group

Ing. Štěpán Hovorka, Ph.D.
stepan.hovorka(at)vscht.cz
e +420 22044 4163
A401

Team members

Alena Randová

Alumni

Lidmila Bartovská

Research topic

The group is focused on a theoretical and experimental study of phase interfaces (vapor-liquid, liquid-liquid and solid-liquid) and colloidal systems. The particular topics are

a) Experimental study of the concentration and temperature dependence of surface and interfacial tension leading to an extension of a database with physical properties (e.g. solutions of organic non-electrolytes in water and aqueous solutions of inorganic salts and denaturants of proteins are the subject of the study)

b) A creation of a correlation equation (based on a theoretical model) that enables a quantitative description of mutual relations among physical properties of mobile phase interfaces (surface and interfacial tension) and a bulk of liquid phase (activity coefficients of components in the solution)

c) Experimental study of wettability of solids by liquids focused on pharmaceutical topics

d) Collaboration with ICPF of the CAS and IMC of the CAS on a project aiming at a resolution of racemic mixtures to particular enantiomers

e) Experimental study of physical properties of polymer membranes immersed in liquid solutions. Permeability and diffusion coefficients (i.e. kinetics of mass transport through the membrane), overall sorption of solution in the membrane and preferential sorption of particular components (phase equilibrium) and swelling of the membrane are measured. This activity is an extension (no duplication) of a research of Laboratory of membrane separation processes of Dr. Friess that is focused on membranes touched by gases and vapors

f) Experimental study of solutions of surfactants

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The laboratory also forms a larger collaborative structure with the Laboratory of membrane separation processes.

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Head of the group

Assoc. Prof. Vladimír Dohnal, CSc.
vladimir.dohnal(at)vscht.cz
e +420 22044 4297
A133

Team members

Pavel Vrbka
Markéta Havlová

Research topic

The research group is engaged in experimental study of equilibria in multicomponent fluid-phase systems and related thermodynamic and thermophysical properties of dilute aqueous and non-aqueous solutions of organic substances. To this end, we employ a large variety of procedures of experimental thermodynamics including phase equilibria measurements (vapor-liquid, liquid-liquid, solid-liquid), calorimetric measurements (enthalpy of mixing, dissolution), volumetric measurements, and measurements of viscosity and optical properties. Currently, we focus mainly on technologically, interesting systems with ionic liquids (IL), deep eutectic solvents (DES) and dilute aqueous solutions of volatile organic compounds (VOC) environmental and sensoric significance. Long-term effort of the group is devoted to experimental method and procedure development. New methods for determination of limiting activity coefficients, selectivity of non-volatile separation agents, mixing enthalpies and solubilities belong to our achievements in this direction.  

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Head of the group

RNDr. Mgr. Jan Heyda, Ph.D
b jan.heyda@vscht.cz
e +420 22044 4297
A133

Team members

Kuhan Chandru (junior researcher - ChemJets)
Jakub Polák 
Daniel Ondo (experimental)
Adam Kovalčík (experimental)
Denis Zadražil
Martin Melčák
Emil Pavelka

Research topic

In terms of computer simulations, we study the behavior of biomolecules in aqueous solutions, their thermodynamics and kinetics, action of salts and osmolytes. Grounded in the knowledge of molecular interactions we can rationalize the stability of protein native state, determine the solubility, or quantify the electrophoretic mobility. Moreover, for fast qualitative description of polymer and protein thermodynamics, we can determine in silico key parameters, which are further applied in thermodynamic models. Our approach is based on defining system key properties, applying an simulation protocol of optimal sampling efficiency, and finally evaluate the target property via statistical analysis of simulation data.

Website of Laboratory of modeling of complex systems

link to own website (in English)

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Head of group

Assoc. Prof. Pavel Chuchvalec, CSc.
pavel.chuchvalec(at)vscht.cz
e +420 22044 4023
AJ02

Research topic

Development of methods for calculation and estimation of physical-chemical properties on the base of characteristic constants of compounds.   Experimental data collection, their verification and critical evaluation. Finding appropriate correlation relationships. Utilization of database structures and program means for the efficient storage and retrieval of this information.

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Head of the group

prof. RNDr. Jiří Kolafa, CSc.
jiri.kolafa@vscht.cz
e +420 22044 4257
A402
https://web.vscht.cz/~kolafaj

Team members

Jiří Janek
Martin Klíma

Research topic

We investigate systems of many molecules by theoretical as well as pseudoexperimental methods using classical statistical thermodynamics.

While applying theoretical approaches as diagrammatic techniques and integral equations, we make use of modern methods of computer algebra.

The pseudoexperiment includes molecular dynamics and Monte Carlo simulations. We study a range of systems, from lattice models (e.g., of ice) to simple molecular system (hard spheres) to atomistic models (water and ice, salts, solutions). We also develop simulation methodology and force fields.

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Copyright: UCT Prague 2015
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