Seminars

of the department of physical and macromolecular chemistry

Departmental Seminars

The Seminars of the Department of Physical and Macromolecular Chemistry are back, and in the upcoming semester they will be organized in the following way: There are going to be guest speakers and PhD students presenting during the semester.

If there will be no covid restrictions, the lectures will take place on Wednesdays in building of Chemical departments (Hlavova 8, Praha 2) at 14:00 in lecture room CH3

All the seminars will be held in a hybrid manner as zoom meetings. To connect use the link

Departmental meeting

Presentations of the 1st year master students (Veselá, Krakl, Olšovská, Illés)

Feb. 21, 2024 - (14:00 )

Add to Calendar 02/21/2024 14:00 Europe/Prague Departmental meeting

Presentations of the 1st year master students (Veselá, Krakl, Olšovská, Illés)

Seminar talk by Dr. Jan Blahut (IOCB)

Paramagnetic NMR - the glimpse into the toolbox for material and catalyst characterisation

Feb. 28, 2024 (14:00 – 15:00 )

Add to Calendar 02/28/2024 14:00 02/28/2024 15:00 Europe/Prague Seminar talk by Dr. Jan Blahut (IOCB)

Paramagnetic NMR - the glimpse into the toolbox for material and catalyst characterisation

Presentations of 1st year master students

Presentations of the first year master students - Willimetz, Živný, Dědek, Šliková, Laštovičková

March 6, 2024 - (14:00 )

Add to Calendar 03/06/2024 14:00 Europe/Prague Presentations of 1st year master students

Presentations of the first year master students - Willimetz, Živný, Dědek, Šliková, Laštovičková

Presentations of the first and the second year master students

Mgr 1st/2nd year - Nováková, Pokorná, Mrzlíková, Hýbl, Hašpl

March 20, 2024 - (14:00 )

Add to Calendar 03/20/2024 14:00 Europe/Prague Presentations of the first and the second year master students

Mgr 1st/2nd year - Nováková, Pokorná, Mrzlíková, Hýbl, Hašpl

Seminar talk by Dr. Tomáš Etrych (IMC)

Hydrophilic and amphiphilic copolymers for therapy and diagnostics

March 27, 2024 - (14:00 )

Add to Calendar 03/27/2024 14:00 Europe/Prague Seminar talk by Dr. Tomáš Etrych (IMC)

Hydrophilic and amphiphilic copolymers for therapy and diagnostics

Seminar talk by Dr. Josef Bártl (1. LF UK)

The role of mass spectrometry in the diagnosis of genetic metabolic diseases

April 10, 2024 - (14:00 )

Add to Calendar 04/10/2024 14:00 Europe/Prague Seminar talk by Dr. Josef Bártl (1. LF UK)

The role of mass spectrometry in the diagnosis of genetic metabolic diseases

Presentations of 1st year Ph.D. students

April 17, 2024 - (14:00 )

Add to Calendar 04/17/2024 14:00 Europe/Prague Presentations of 1st year Ph.D. students

Seminar talk by Dr. Alexandre Ponrouch (Mat. Sci. Inst. Barcelona)

Electrolytes and interphases in Post Li batteries

April 24, 2024 - (14:00 )

Add to Calendar 04/24/2024 14:00 Europe/Prague Seminar talk by Dr. Alexandre Ponrouch (Mat. Sci. Inst. Barcelona)

Electrolytes and interphases in Post Li batteries

Liblice retreat

  • Presentations by Advanced Ph.D. students (internal)
  • Scientific seminar (Dr. Otakar Fojt, Dr. Pavla Hubálková)

 

May 14, 2024 - May 16, 2024

Add to Calendar 05/14/2024 05/16/2024 Europe/Prague Liblice retreat
  • Presentations by Advanced Ph.D. students (internal)
  • Scientific seminar (Dr. Otakar Fojt, Dr. Pavla Hubálková)

 

Departmental seminar on 13th December 2023

The 2nd year MSc. students will present their research topics:

  • Kevin Kotalík
  • Adam Brzezina
  • Andrej Tekel
  • Ondrej Kopilec
  • Pavlína Šliková

 

The seminar will take place in person, in the hall CH3, Faculty of Science, Hlavova 8, Praha 2.

Dec. 13, 2023 (14:00 – 15:30 )

Add to Calendar 12/13/2023 14:00 12/13/2023 15:30 Europe/Prague Departmental seminar on 13th December 2023

The 2nd year MSc. students will present their research topics:

  • Kevin Kotalík
  • Adam Brzezina
  • Andrej Tekel
  • Ondrej Kopilec
  • Pavlína Šliková

 

The seminar will take place in person, in the hall CH3, Faculty of Science, Hlavova 8, Praha 2.

Departmental seminar on 6th December 2023

The 2nd year MSc. students will present their research topics:

  • Daniel Berdár
  • Petr Eminger
  • Magdaléna Nejedlá
  • Adam Hašpl
  • Tímea Dérerová

 

The seminar will take place in person, in the hall CH3, Faculty of Science, Hlavova 8, Praha 2.

Dec. 6, 2023 (14:00 – 15:30 )

Add to Calendar 12/06/2023 14:00 12/06/2023 15:30 Europe/Prague Departmental seminar on 6th December 2023

The 2nd year MSc. students will present their research topics:

  • Daniel Berdár
  • Petr Eminger
  • Magdaléna Nejedlá
  • Adam Hašpl
  • Tímea Dérerová

 

The seminar will take place in person, in the hall CH3, Faculty of Science, Hlavova 8, Praha 2.

Departmental seminar on 29th November 2023

Filip Uhlík delivers his professorship lecture Chemistry by rolling dices.

Monte Carlo methods can be applied essentially to any problem. For most they would be quite poor, but there are some where they win and sometimes they are the only applicable methods we have. With costs of computing steadily and rapidly decreasing, their embarrassingly parallel nature is another advantage. In this lecture I would like to cover various aspects of the versatile Hamiltonian Monte Carlo method and to give several examples how it can be applied to studying problems of chemical interests.

The lecture will take place in person, in the hall CH3, Faculty of Science, Hlavova 8, Praha 2.

Nov. 29, 2023 (14:00 – 15:30 )

Add to Calendar 11/29/2023 14:00 11/29/2023 15:30 Europe/Prague Departmental seminar on 29th November 2023

Filip Uhlík delivers his professorship lecture Chemistry by rolling dices.

Monte Carlo methods can be applied essentially to any problem. For most they would be quite poor, but there are some where they win and sometimes they are the only applicable methods we have. With costs of computing steadily and rapidly decreasing, their embarrassingly parallel nature is another advantage. In this lecture I would like to cover various aspects of the versatile Hamiltonian Monte Carlo method and to give several examples how it can be applied to studying problems of chemical interests.

The lecture will take place in person, in the hall CH3, Faculty of Science, Hlavova 8, Praha 2.

Departmental seminar on 8th November 2023

There will be introductory presentations of our 1st year PhD students.

The lecture will take place in person, in the hall CH3, Faculty of Science, Hlavova 8, Praha 2.

Nov. 8, 2023 (14:00 – 15:30 )

Add to Calendar 11/08/2023 14:00 11/08/2023 15:30 Europe/Prague Departmental seminar on 8th November 2023

There will be introductory presentations of our 1st year PhD students.

The lecture will take place in person, in the hall CH3, Faculty of Science, Hlavova 8, Praha 2.

Departmental seminar on 1st November 2023

We have a guest, Dr. Štefan Vajda from Jaroslav Heyrovský Institute, Czech Academy of Sciences. The topic of his lecture is Atomically Precise Subnanometer Clusters: Size-and Composition Effects in Catalysis.

The focus of the presentation will be on catalysis by supported monodisperse subnanometer clusters made of a handful of atoms of one or two metals, supported on technologically relevant oxide supports. Using the examples of CO2 hydrogenation and CO oxidation, the effect of cluster size and atomic composition and the effect of the support will be discussed, along the role of theoretical calculations for the fundamental understanding of the function of cluster-based catalysts.

The lecture will take place in person, in the hall CH3, Faculty of Science, Hlavova 8, Praha 2.

Nov. 1, 2023 (14:00 – 15:30 )

Add to Calendar 11/01/2023 14:00 11/01/2023 15:30 Europe/Prague Departmental seminar on 1st November 2023

We have a guest, Dr. Štefan Vajda from Jaroslav Heyrovský Institute, Czech Academy of Sciences. The topic of his lecture is Atomically Precise Subnanometer Clusters: Size-and Composition Effects in Catalysis.

The focus of the presentation will be on catalysis by supported monodisperse subnanometer clusters made of a handful of atoms of one or two metals, supported on technologically relevant oxide supports. Using the examples of CO2 hydrogenation and CO oxidation, the effect of cluster size and atomic composition and the effect of the support will be discussed, along the role of theoretical calculations for the fundamental understanding of the function of cluster-based catalysts.

The lecture will take place in person, in the hall CH3, Faculty of Science, Hlavova 8, Praha 2.

Departmental seminar on 25th October 2023

Dr. Jiří Pittner from Jaroslav Heyrovský Institute, Czech Academy of Sciences, will present his professorship lecture Molecules in states with different spin multiplicity: Theoretical approaches and applications.

It is well known that properties of a molecule in its electronically excited state can be fundamentally different from the ground states ones. This fact is the basis of photochemistry and photophysics, which study reactions and properties of excited molecules, and it has many applications in both technology and material science, as well as in life sciences. For example, the ubiquitous oxygen molecule, which is a triplet in the ground state, has a highly reactive excited singlet state with cytotoxic effects. A photodynamic cancer therapy has been suggested, where a suitable photosensitizer molecule implanted in the tumor cell produces after photon absorption the singlet oxygen, which attacks the cell membrane. As an example, from material science we can mention the OLED displays, where the energetical efficiency could be greatly improved if a suitable molecule with the first excited triplet state lying energetically higher than the first excited singlet could be found.
Theoretical modeling and understanding of such phenomena require advanced methods of quantum chemistry. First of all, one has to be able to compute with sufficient accuracy the energies (and possibly also other properties) and understand the electronic structure of the states involved. Particularly challenging are molecules in the strongly correlated regime, i.e. with a small HOMO-LUMO gap, where several states are energetically close lying and more than one Slater determinant has a large weight in the wave function. We have developed multireference coupled cluster methods and coupled cluster methods externally corrected by the density matrix renormalization group, which are applicable in such situations. A brief overview of these developments will be presented, with most recent application to the cyclazine molecule, where the inverted singlet-triplet
gap energetics is presently being debated in the literature.
Besides the ``static'' picture, where energies and time-independent properties of molecular states are investigated, the understanding of chemical processes often requires a time-dependent study. This can be performed employing molecular dynamics (MD), most often with (semi)classical treatment of the motion of atomic nuclei. When several excited states are included in the MD treatment in addition to the ground state, the method is called non-adiabatic molecular dynamics, and can be used to model photochemical processes like the internal conversion and the intersystem crossing. We have developed methods for computationally efficient non-adiabatic MD based on ADC(2) or TDDFT electronic structure treatment. Recently we investigated a halogen-derivative of the BODIPY molecule, which after a photoexcitation undergoes fast singlet-triplet transition and has thus the potential to serve as an efficient photosensitizer.

The lecture will take place in person, in the hall CH3, Faculty of Science, Hlavova 8, Praha 2.

Oct. 25, 2023 (14:00 – 15:30 )

Add to Calendar 10/25/2023 14:00 10/25/2023 15:30 Europe/Prague Departmental seminar on 25th October 2023

Dr. Jiří Pittner from Jaroslav Heyrovský Institute, Czech Academy of Sciences, will present his professorship lecture Molecules in states with different spin multiplicity: Theoretical approaches and applications.

It is well known that properties of a molecule in its electronically excited state can be fundamentally different from the ground states ones. This fact is the basis of photochemistry and photophysics, which study reactions and properties of excited molecules, and it has many applications in both technology and material science, as well as in life sciences. For example, the ubiquitous oxygen molecule, which is a triplet in the ground state, has a highly reactive excited singlet state with cytotoxic effects. A photodynamic cancer therapy has been suggested, where a suitable photosensitizer molecule implanted in the tumor cell produces after photon absorption the singlet oxygen, which attacks the cell membrane. As an example, from material science we can mention the OLED displays, where the energetical efficiency could be greatly improved if a suitable molecule with the first excited triplet state lying energetically higher than the first excited singlet could be found.
Theoretical modeling and understanding of such phenomena require advanced methods of quantum chemistry. First of all, one has to be able to compute with sufficient accuracy the energies (and possibly also other properties) and understand the electronic structure of the states involved. Particularly challenging are molecules in the strongly correlated regime, i.e. with a small HOMO-LUMO gap, where several states are energetically close lying and more than one Slater determinant has a large weight in the wave function. We have developed multireference coupled cluster methods and coupled cluster methods externally corrected by the density matrix renormalization group, which are applicable in such situations. A brief overview of these developments will be presented, with most recent application to the cyclazine molecule, where the inverted singlet-triplet
gap energetics is presently being debated in the literature.
Besides the ``static'' picture, where energies and time-independent properties of molecular states are investigated, the understanding of chemical processes often requires a time-dependent study. This can be performed employing molecular dynamics (MD), most often with (semi)classical treatment of the motion of atomic nuclei. When several excited states are included in the MD treatment in addition to the ground state, the method is called non-adiabatic molecular dynamics, and can be used to model photochemical processes like the internal conversion and the intersystem crossing. We have developed methods for computationally efficient non-adiabatic MD based on ADC(2) or TDDFT electronic structure treatment. Recently we investigated a halogen-derivative of the BODIPY molecule, which after a photoexcitation undergoes fast singlet-triplet transition and has thus the potential to serve as an efficient photosensitizer.

The lecture will take place in person, in the hall CH3, Faculty of Science, Hlavova 8, Praha 2.

Departmental seminar on 18th October 2023

Dr. Lukáš Grajciar will present his habilitation lecture Towards reliable simulations of zeolites under operating conditions.

Zeolites, the crystalline (alumino)silicates, are materials produced at the Megaton scale with commercial applications ranging from detergents through thermal energy storage to catalysis. Even though zeolites have been studied for decades, understanding of their dynamical behaviour at operating conditions at the molecular level, including their (trans)formation and decomposition mechanisms is still mostly lacking. In this habilitation lecture, the advanced simulation methodologies (e.g., biased ab initio molecular dynamics or machine learning accelerated simulations) capable of bridging this gap will be briefly outlined. In the last part, the potential of these methodologies will be highlighted in studies focused on the reactive zeolite-water interactions, which are pivotal to optimize synthesis and production processes, increase the zeolites' durability and facilitate the design of new zeolites with superior property profile.

The lecture will take place in person, in the hall CH3, Faculty of Science, Hlavova 8, Praha 2.

Oct. 18, 2023 (14:00 – 15:30 )

Add to Calendar 10/18/2023 14:00 10/18/2023 15:30 Europe/Prague Departmental seminar on 18th October 2023

Dr. Lukáš Grajciar will present his habilitation lecture Towards reliable simulations of zeolites under operating conditions.

Zeolites, the crystalline (alumino)silicates, are materials produced at the Megaton scale with commercial applications ranging from detergents through thermal energy storage to catalysis. Even though zeolites have been studied for decades, understanding of their dynamical behaviour at operating conditions at the molecular level, including their (trans)formation and decomposition mechanisms is still mostly lacking. In this habilitation lecture, the advanced simulation methodologies (e.g., biased ab initio molecular dynamics or machine learning accelerated simulations) capable of bridging this gap will be briefly outlined. In the last part, the potential of these methodologies will be highlighted in studies focused on the reactive zeolite-water interactions, which are pivotal to optimize synthesis and production processes, increase the zeolites' durability and facilitate the design of new zeolites with superior property profile.

The lecture will take place in person, in the hall CH3, Faculty of Science, Hlavova 8, Praha 2.

Departmental seminar on 11th October 2023

We have a guest, Dr. Jiří Zahradník from First Faculty of Medicine, Charles University. The topic of his lecture is How Yeast Gained Attention in Pandemic.

Viruses rapidly evolve to stay a step ahead of their hosts. To deal with ever changing enemy, we need new strategies. In this presentation, we will explore how techniques, classically employed in protein engineering, have recently gained prominence as indispensable tools for dissecting the intricate interfaces between hosts and pathogens. We will dive into the methodology that enables us to follow and predict pathogen evolution and will eventually change our approach to vaccine and antibody therapies. Our primary focus will revolve around SARS-CoV-2 and other coronaviruses.

The lecture will take place in person, in the hall CH3, Faculty of Science, Hlavova 8, Praha 2.

Oct. 11, 2023 (14:00 – 15:30 )

Add to Calendar 10/11/2023 14:00 10/11/2023 15:30 Europe/Prague Departmental seminar on 11th October 2023

We have a guest, Dr. Jiří Zahradník from First Faculty of Medicine, Charles University. The topic of his lecture is How Yeast Gained Attention in Pandemic.

Viruses rapidly evolve to stay a step ahead of their hosts. To deal with ever changing enemy, we need new strategies. In this presentation, we will explore how techniques, classically employed in protein engineering, have recently gained prominence as indispensable tools for dissecting the intricate interfaces between hosts and pathogens. We will dive into the methodology that enables us to follow and predict pathogen evolution and will eventually change our approach to vaccine and antibody therapies. Our primary focus will revolve around SARS-CoV-2 and other coronaviruses.

The lecture will take place in person, in the hall CH3, Faculty of Science, Hlavova 8, Praha 2.

Departmental seminar on 24th May 2023

We have a guest, Prof. Rita de Sousa Dias from University of Trondheim. The topic of her lecture is DNA condensation and polyelectrolyte complex formation.

The The folding of DNA has attracted a considerable interest ever since DNA was found to be the storage of genetic information. Chromosomal DNAs are often many orders of magnitude larger than their biological packages (cells or viruses) and, in eukaryotic cells, packing is achieved by the wrapping of DNA around small, basic proteins, called histones. Bacterial cells are very different from eukaryotic cells; they present no nuclear membrane that confines the DNA and there is no compelling evidence for the existence of histone-like proteins that condense and organize the genome. Instead, there is a range of DNA-binding proteins that modulate DNA via bending or bridging. One such type of proteins, H-NS, is a dimer that can self-associate into oligomers and induce bridging between different tracts of DNA. In addition, the cytoplasm very large concentration of macromolecules (RNA and proteins) in the cells is believed to favor DNA condensation due to molecular crowding. Nucleic acid (e.g., DNA, RNA) condensation is also relevant from a technological point of view, being the first step in both DNA purification processes and nuclei acid delivery applications. The complexation of the nucleic acids with cationic macromolecules (e.g. lipids, polymers), often reduces their dimensions, the negative charges and protect the nucleic acids agains digestion by enzymes.

This lecture will start with a general introduction on DNA condensation in cells, followed by some results of a work that explored the effect of steric repulsion and protein self-assembly on DNA condensation in model bacterial cells. Afterwards I will focus on DNA condensation in vitro and review some work on the interaction between DNA and surfactants, dendrimer and peptide-conjugated dendrimers.

The lecture will take place in person, in the hall CH3, Faculty of Science, Hlavova 8, Praha 2.

 

May 24, 2023 (14:00 – 15:30 )

Add to Calendar 05/24/2023 14:00 05/24/2023 15:30 Europe/Prague Departmental seminar on 24th May 2023

We have a guest, Prof. Rita de Sousa Dias from University of Trondheim. The topic of her lecture is DNA condensation and polyelectrolyte complex formation.

The The folding of DNA has attracted a considerable interest ever since DNA was found to be the storage of genetic information. Chromosomal DNAs are often many orders of magnitude larger than their biological packages (cells or viruses) and, in eukaryotic cells, packing is achieved by the wrapping of DNA around small, basic proteins, called histones. Bacterial cells are very different from eukaryotic cells; they present no nuclear membrane that confines the DNA and there is no compelling evidence for the existence of histone-like proteins that condense and organize the genome. Instead, there is a range of DNA-binding proteins that modulate DNA via bending or bridging. One such type of proteins, H-NS, is a dimer that can self-associate into oligomers and induce bridging between different tracts of DNA. In addition, the cytoplasm very large concentration of macromolecules (RNA and proteins) in the cells is believed to favor DNA condensation due to molecular crowding. Nucleic acid (e.g., DNA, RNA) condensation is also relevant from a technological point of view, being the first step in both DNA purification processes and nuclei acid delivery applications. The complexation of the nucleic acids with cationic macromolecules (e.g. lipids, polymers), often reduces their dimensions, the negative charges and protect the nucleic acids agains digestion by enzymes.

This lecture will start with a general introduction on DNA condensation in cells, followed by some results of a work that explored the effect of steric repulsion and protein self-assembly on DNA condensation in model bacterial cells. Afterwards I will focus on DNA condensation in vitro and review some work on the interaction between DNA and surfactants, dendrimer and peptide-conjugated dendrimers.

The lecture will take place in person, in the hall CH3, Faculty of Science, Hlavova 8, Praha 2.

 

Departmental seminar on 17th May 2023

We would like to invite you to the habilitation  lecture by Dr. Ivana Šloufová. The topic of her lecture is Investigation of surface interactions between plasmonic nanoparticles and molecules using surface-enhanced Raman scattering spectroscopy.

Surface-enhanced Raman scattering spectroscopy (SERS) is a powerful sensing technique based on amplification of the Raman signal of molecules adsorbed on or in close proximity to a plasmonic metal nanostructure. It works mainly by utilizing the electromagnetic field enhancement generated by the excitation of localized surface-plasmon resonance and resulting in a significant increase in the Raman scattering signal. SERS has numerous applications in chemistry, material science, biochemistry, and medical diagnostics.

The primary focus of this habilitation lecture is to emphasize the potential of SERS spectroscopy in studying of the formation and the molecular structure of surface complexes of polypyridine molecules, in monitoring chemical process on surfaces as well as the role of plasmon catalysis.

The lecture will take place in person, in the hall CH3, Faculty of Science, Hlavova 8, Praha 2.

 

May 17, 2023 (14:00 – 15:30 )

Add to Calendar 05/17/2023 14:00 05/17/2023 15:30 Europe/Prague Departmental seminar on 17th May 2023

We would like to invite you to the habilitation  lecture by Dr. Ivana Šloufová. The topic of her lecture is Investigation of surface interactions between plasmonic nanoparticles and molecules using surface-enhanced Raman scattering spectroscopy.

Surface-enhanced Raman scattering spectroscopy (SERS) is a powerful sensing technique based on amplification of the Raman signal of molecules adsorbed on or in close proximity to a plasmonic metal nanostructure. It works mainly by utilizing the electromagnetic field enhancement generated by the excitation of localized surface-plasmon resonance and resulting in a significant increase in the Raman scattering signal. SERS has numerous applications in chemistry, material science, biochemistry, and medical diagnostics.

The primary focus of this habilitation lecture is to emphasize the potential of SERS spectroscopy in studying of the formation and the molecular structure of surface complexes of polypyridine molecules, in monitoring chemical process on surfaces as well as the role of plasmon catalysis.

The lecture will take place in person, in the hall CH3, Faculty of Science, Hlavova 8, Praha 2.