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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
Information provided by the Department of International Relations and the Department of R&D. Technical support by the Computing Centre.
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Prof. RNDr. et Bc. Petr Slavíček, Ph.D.
e +420 22044 3687
b Petr.Slavicek@vscht.cz
Secretary
Lucie Fialková
e +420 22044 4269
b Lucie.Fialkova@vscht.cz
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[perex] => 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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[obsah] => 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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[obsah] => 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
- Physical Chemistry in Brief is an English (v print or online version) translation of our popular handbook
- State Behaviour of Liquids – Instructions for laboratory exercises (Cibulka et al.)
Lectures in English
- Molecular modeling and simulation (Kolafa)
- Physical and Colloid Chemistry (Kolafa, Bartovská)
- Mathematical metods for physical chemistry (N403045) (Kolafa, Malijevský)
- Physical Chemistry I (Dohnal, Cibulka)
- Problems (zip, v )
- Texts (thermodyn. of mixtures, VLE, Galvanic cells, zip/pdf v)
- Specimen tests (first, second, third, final exam, pdf v )
- Additional info (pdf, pdf, pdf, v )
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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Upcoming talks in spring term 2023/24
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Eva Muchová
ORCID: 0000-0002-3768-6208
X: @EMuchova10
email: eva.muchova@vscht.cz
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 fo descriotion 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.
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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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
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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- Oxygen Radicals Entrapped between MgO Nanocrystals: Formation, Spectroscopic Fingerprints, and Reactivity toward Water. T. Schwab, E. Muchová, K. Aicher, T. Berger, M. Ončák, O. Diwald, J. Chem. Phys. C 127 (2023) 23332–23339, https://pubs.acs.org/doi/full/10.1021/acs.jpcc.3c06091.
- Radiation damage by extensive local water ionization from two-step electron transfer mediated decay of solvated ions. G. Gopakumar, I. Unger, P. Slavíček, U. Hergenhahn, G. Öhrwall, S. Malerz, D. Céolin, F. Trinter, B. Winter, I. Wilkinson, C. Caleman, E. Muchová, O. Björneholm, Nat. Chem. 15 (2023) 1408–1414; associated content Research Briefing.
- Inner-Shell Photofragmentation of Adamantane (C10H16). S. Ganguly, M. Gisselbrecht, P. Eng-Johnsson, R. Feifel, S. Díaz-Tendero, E. Muchová, A. R. Milosavljević, P. Rousseau, S. Maclot, Molecules 28 (2023) 5510, https://doi.org/10.3390/molecules28145510.
- Spin–Vibronic Control of Intersystem Crossing in Iodine-Substituted Heptamethine Cyanines. R. Tovtik, E. Muchová, L. Štacková P. Slavíček, P. Klán, J. Org. Chem. 88 (2023) 6716–6728, doi: doi.org/10.1021/acs.joc.3c00005.
- Jahn–Teller effects in initial and final states: high-resolution X-ray absorption, photoelectron and Auger spectroscopy of allene. E. Muchová, D. Hollas, D. M. P. Holland, C. Bacellar, L. Leroy, T. R. Barillot, L. Longetti, M. Coreno, M. de Simone, C. Grazioli, M Chergui, R. A. Ingle, Phys. Chem. Chem. Phys. 25 (2023) 6733-6745, doi: 10.1039/d2cp05299.
- Observation of Intermolecular Coulombic Decay and Shake-up Satellites in Liquid Ammonia. H. C. Schewe, E. Muchová, M. Belina, T. Buttersack, D. Stemer, R. Seidel, S, Thuermer, P. Slavíček, B. Winter, Struct. Dynamics, 9 (2022) 044901, doi: 10.1063/4.0000151.
- Probing Aqueous Ions with Non-local Auger Relaxation. G. Gopakumar, E. Muchová, I. Unger, S. Malerz, F. Trinter, G. Öhrwall, F. Lipparini, B. Mennucci, D. Céolin, C. Caleman, I. Wilkinson, B. Winter, P. Slavíček, U. Hergenhahn, O. Björneholm, Phys. Chem. Chem. Phys., 24 (2022) 8661-8671, doi: 10.1039/D2CP00227B.
- Solvation energies of ions with ensemble cluster-continuum approach. L. Tomaník, E. Muchová, P. Slavíček, Phys. Chem. Chem. Phys. 22 (2020) 22357-22368, doi: 10.1039/D0CP02768E.
- Deciphering the Structure–Property Relations in Substituted Heptamethine Cyanines. L. Štacková, E. Muchová, M. Russo, P. Slavíček, P. Štacko, P. Klán, J. Org. Chem. 85 (2020) 9776–9790, doi: 10.1021/acs.joc.0c01104.
- Ionization energies in solution with the QM:QM approach. Z. Tóth, J. Kubečka, E. Muchová, P. Slavíček, Phys. Chem. Chem. Phys. 22 (2020) 10550-10560, doi: 10.1039/C9CP06154A.
- Do Water’s Electrons Care of Electrolytes? M. N. Pohl, E. Muchová, R. Seidel, H. Ali, Š. Sršeň, I. Wilkinson, B. Winter, P. Slavíček, Chem. Sci., 10 (2019) 848.
- Beyond Koopmans: Electron Binding Energies in Disordered Materials. E. Muchová, P. Slavíček, J. Phys. Condens. Matter. invited review, 31 (2019) 043001.
- Optimal Tuning of Range-Separated Hybrids for Solvated Molecules with TDDFT. M. Rubešová, E. Muchová, P. Slavíček, J. Chem. Theory Comput. 13 (2017) 4972.
- Molecular Dynamics and Metadynamics Simulations of [2 + 2] Photocycloaddition. E. Muchová, M. Bezek, J. Suchan, R. Cibulka, P. Slavíček, Int. J. Quantum Chem. 118 (2018) e25534.
- Observation of Electron-Transfer-Mediated Decay in Aqueous Solution. Unger, R. Seidel, S. Thürmer, M. N. Pohl, E. F. Aziz, L. S. Cederbaum, E. Muchová, P. Slavíček, B. Winter, N. V. Kryzhevoi, Nature Chemistry 9 (2017) 708.
- Photoswitching of Azobenzene-Based Reverse Micelles above and at Subzero Temperatures As Studied by NMR and Molecular Dynamics Simulations. L. Filipová, M. Kohagen, P. Štacko, E. Muchová, P. Slavíček, P. Klán, Langmuir 33 (2017) 2306.
- Modeling Liquid Photoemission Spectra: Path-Integral Molecular Dynamics Combined with Tuned Range-Separated Hybrid Functionals. D. Hollas, E. Muchová, P. Slavíček, J. Chem. Theory Comput. 12 (2016) 5009.
- Nature of CTAB/Water/Chloroform Reverse Micelles at Above- and Subzero Temperatures Studied by NMR and Molecular Dynamics Simulations. L. Klíčová, E. Muchová, P. Šebej, P. Slavíček, P. Klán, Langmuir 31 (2015) 8284.
- The Ice-Vapor Interface and the Melting Point of Ice Ih for the Polarizable POL3 Water Model. E. Muchová, I. Gladich, S. Picaud, P. N. M. Hoang, M. Roeselová, J. Phys. Chem. A 115 (2011), 5973.
- Glycine in an Electronically Excited State: Ab Initio Electronic Structure and Dynamical Calculations. E. Muchová, P. Slavíček, A.L. Sobolewski, P. Hobza, J. Phys. Chem. A, 111 (2007) 5259.
- Theoretical Study of Photoacidity of HCN: The Effect of Complexation with Water. E. Muchová, D. Nachtigallová, V. Špirko, P. Hobza, Phys. Chem. Chem. Phys. 8 (2006) 4866.
- Hydration-induced changes of structure and vibrational frequencies of methylphosphocholine studied as a model of biomembrane lipids. E. Mrázková, P. Hobza, M. Bohl, D. R. Gauger, W. Pohle, J. Phys. Chem. B 109 (2005) 15126.
- Lipid Hydration: Headgroup CH Moieties are involved in Water Binding. W. Pohle, D. R. Gauger, M. Bohl, E. Mrázková, P. Hobza, Biopolymers 74 (2004) 27.
- Hydration of Sulfo and Methyl Groups in Dimethyl Sulfoxide is accompanied by the Formation of Red-shifted Hydrogen Bonds and Improper Blue-shifted Hydrogen Bonds: An ab Initio Quantum Chemical Study. E. Mrázková, P. Hobza, J. Phys. Chem. A 107 (2003) 103.
Outreach publications
- Role kationtů v radiačním poškození. E. Muchová, J. Filgas, Aldebaran Bulletin 3 (2024).
- The Limits of the Periodic Table. E. Muchová, P. Slavíček, Chem. Listy 113 (2019) 198.
- In the Shadow of Electrons: Nuclear Quantum Effects in Chemistry. D. Hollas, E. Muchová, P. Slavíček, Chem. Listy 5 (2016) 349.
- 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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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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