Faculty of Natural
Sciences
Comenius University in Bratislava

Department of Physical and Theoretical Chemistry

Excellence Scholarship for Students of Theoretical and Computer Chemistry and Chemical Physics

We recommend into attention of the Students of the Department of Physical and Theoretical Chemistry the possibility to apply for the Excellence Scholarship. Further information may be found here.

A prestigious journal asked for a Review from Assoc. Prof. Bujdák

1. 3. 2018: A member of the Department of Physical and Theoretical Chemistry, Assoc. Prof. Juraj Bujdák, was requested by the Journal of Photochemistry and Photobiology C: Photochemistry Reviews (impact factor 15.325) to write a Review on the effects of layered nanomaterials on molecular aggregation of dyes.

"Metachromasia, caused by the molecular aggregation of dyes not only leads to color changes, but also to important changes in other photophysical properties," says Assoc. Prof. RNDr. Juraj Bujdák, DrSc., who has studied these phenomena, especially in the systems of organic dyes and colloidal systems of phyllosilicates, for 20 years.

His recent report is, in part, a continuation of his chapter in a monograph published last year: Inorganic Nanosheets and Nanosheet-Based Materials: Fundamentals and Applications of Two-Dimensional Systems. The review summarizes our knowledge of metachromasia in the context of molecular aggregation of dyes. It briefly presents the history, physical principles of molecular aggregation and the relationship between spectral properties of molecular aggregates on their structure. The main part of the review deals with the critical evaluation of the effects of layered nanoparticles, in particular their surface charge, on the metachromasy of ionic dyes. The author also assesses the importance of this phenomenon and possible research trends in the near future. Great attention has been paid to the use of metachromasia for the detection of nanoparticles, in the design of hybrid materials with the required properties, and in the phenomenon of aggregation-induced luminescence.

You can read the entire review on the pages of J. Photochem. Photobiol. C under this link.

MSc. Táňa Sebechlebská awarded in the Metrohm Young Chemist Award 2018

29. 5. 2018: A PhD. student of the Department of Physical and Theoretical Chemistry, MSc. Táňa Sebechlebská, won a Metrohm Young Chemist Award 2018, scoring a fantastic 3rd place in this year's competition. The award was deserved for the article "Investigation of the geometrical arrangement and single molecule charge transport in self-assembled monolayers of molecular towers based on tetraphenylmethane tripod" (Electrochim. Acta 258, 2017).

The goal of this work was a systematic study of molecules that may play crucial role in electrochemically controllable molecular switcheas as a part of nanoelectronics. The work was done during her intership at J. Heyrovský Institute of Physical Chemistry of the Czech Academy of Sciences in Prague, under the guidance of MSc. Magdaléna Hromadová, PhD. and RNDr. Viliam Kolivoška, PhD. Congratulations to our successful colleague!

Graduates of Bachelor's Degree Programmes 2018

22. 6. 2018: This year, five students defended successfully their Bachelor's Theses at the Department of Physical and Theoretical Chemistry. We congratulate them all, and in September we are looking forward to seeing everyone in our Master's Degree Programmes.

Lívia Rechtoríková: Periodic phenomena in chemical systems (Supervisor: Dr. Szabó)

Monika Gešvandtnerová: Computer simulations of important catalytic reactions (Supervisor: doc. Bučko)

Dávid Vrška: Influence of relativistic effects on atomic and molecular properties (Supervisor: prof. Kellö)

Tatiana Vojteková: Infrared Spectroscopy of Composite Materials based on poly-vinyl chloride and lignin (Supervisor: doc. Velič)

Katarína Rišková: Properties of molecules in excited electronic states (Supervisor: prof. Kellö)

The award for the best poster of the conference goes to MSc. Tímea Baranyaiová

29. 5. 2018: A PhD. student of the Department of Physical and Theoretical Chemistry, MSc. Tímea Baranyaiová, working under the guidance of Assoc. Prof. Juraj Bujdák, received the award for the Best Poster Presentation of a Young Researcher at the international conference 11th Conference on Colloid Chemistry. Her contribution on the effects of dye surface concentration on the formation of the rhodamine 123 molecular aggregates in colloidal dispersions of montmorillonite was selected by the Scientific Committee of the conference and members of the Hungarian Chemical Society among 50 presentations. Congratulations to our successful colleague!

Joint Seminar

Department of Physical and Theoretical Chemistry and Department of Inorganic Chemistry are inviting you to a joint seminar

Can a base be turned into a super-acid?
The magical effect of non-covalent interactions and other niceties

Prof. Otilia Mó
Departamento de Química, Universidad Autónoma de Madrid (ES)

that will take place on Wednesday, May 2, 2018 at 10:00 in the Seminar room CH1-303

A brief outline of the seminar may be downloaded here

Work of Dr. Pašteka on the title of Angewandte Chemie Communications

1. 3. 2018: A member of the Department of Physical and Theoretical Chemistry, Dr. Lukáš F. Pašteka, publishes again in one of the most prestigious scientific journals. This time, his research on bullvalene becomes the frontispiece of Angewandte Chemie Communications (impact factor 11.994).

Bullvalene C10H10 is a fluxional, dynamically changing molecule, that exists in the form of 1209600 isomers with totally identical energies. Mutual transformations among all isomers occur at all times and very fast even at laboratory temperature. Substituents connected to bullvalene may move on its skeleton freely and assume any mutual orientation.

Dr. Pašteka speaks about the latest contribution towards understanding of this fascinating molecule: "In our team with a group of organic chemists from Massey University, New Zealand, we designed a new efficient synthesis of substituted bullvalenes and we developed a program for automated analysis of reaction graphs joining individual isomers. For selected substituents, the program generates the complete reaction graph, geometries of all unique isomers, and it provides an interface to quantum-chemistry packages for calculating energies and practically important properties, e.g. the NMR shifts."

It is not so long ago since we were celebrating the findings of Dr. Pašteka in the field of quantum chemistry of gold, published in another prestigious journal, the Physical Review Letters. To the new paper in Angewandte Chemie, we extend our congratulations to Dr. Pašteka again, and we wish him many equally relevant results in the future.

You can read the entire paper by Dr. Pašteka on bullvalene on the website of Angewandte Chemie, where it is freely accessible under this link.

Topics of Bachelor's Degree Theses 2018/2019

The Department is announcing topics of Bachelor's Degree Theses for the academic year 2018/2019! The full definitions of the topics and submission to these topics will be available in the information system AIS. The list is still updated and may not be complete! In case of interest in further information, please do not hesiate to contact the supervisors of the topics.

  • Assoc. Prof. Bujdák: Principles and use of fluorescence anisotropy.
  • Prof. Černušák: Interactions of H2S with atmospherically relevant molecules.
  • Dr. Jerigová: Secondary ion mass spectrometry of meteorites and micrometeorites.
  • Dr. Lorenc: Terahertz spectroscopy of promising photonic materials.
  • Dr. Pašteka: Prediction of properties of superheavy elements and their compounds.
  • Dr. Pašteka: Search for changes in the values of fundamental constants.
  • Dr. Pašteka: Simulations of reactions of molecules with rapidly variable structure.
  • Dr. Szabo: Fractals in chemistry.
  • Dr. Szabo: Ability of self-replication in small molecules.
  • Assoc. Prof. Valent: Antioxidant and pro-oxidant properties of biologically active Cu-complexes. Electrochemistry and kinetics.
  • Assoc. Prof. Velič: Structure of lignin by using secondary ion mass spectrometry.
  • Prof. Urban: Nanoclusters of gold, "gold" hydrocarbons, "gold" polymers.

Popularization Seminar

Department of Physical and Theoretical Chemistry is inviting you to a popularization seminar

Why do firefighters need Raman spectroscopy?
mjr. MSc. Zoran Benedikovič
Firefighters & Rescuers Unit of Trnava

that will take place on Friday, March 16, 2018 at 10:00 in the Presentation centre CPS+ of FNS CU

The seminar will include A five-minute intro to Raman spectroscopy (RNDr. Erik Szabó, PhD., Department of Physical and Theoretical Chemistry) and, of course, practical demonstrations of the cutting-edge equipment for detection of hazardous materials in the field.

International Chemistry Olympiad 2018 spotlight on oscillating reactions

1. 2. 2018: The web of International Chemistry Olympiad 2018 published the Preparatory Problems. This year, the Olympiad will be closely tied to our Department. The theme of the Physical Chemistry part of the Practical Preparatory Problems is Nonlinear Kinetics and the BZ oscillating reaction.

After the 49th IChO, organized by Thailand, the jubilee 50th IChO 2018 will be held in Bratislava, at the Faculty of Natural Sciences, and in Prague, at the UCT. For the first time, the Olympiad is organized in cooperation of two countries, and its slogan is "Back to Where It All Began". This prestigious competition was, actually, established and for the first time organized here, in the former Czechoslovakia.

Members of the Scientific Committee preparing the scientific part of the Olympiad also include memebers of the Department of Physical and Theoretical Chemistry. Our team of Authors, comprised of Dr. Erik Szabo, MSc. Táňa Sebechlebská and Dr. Lukáš Félix Pašteka, is preparing Phsyical Chemistry tasks for the Practical part of the competition.

The Head of the Team, Dr. Erik Szabo, chose to focus this year's Preparatory Problems on a field that has a long and rich tradition in our region, and our Department in particular. Practical Preparatory Problems P4 and P5 are named "A chemical oscillator and its activation energies" and "Kinetics of a chemical wave front propagation".

You can reach the Preparatory Problems directly HERE.
You should also check out the whole 50th IChO 2018 Official Web.

Joint Seminar

Department of Physical and Theoretical Chemistry and Department of Inorganic Chemistry are inviting you to a joint seminar

Superheavy elements: production and investigation of chemical properties
Dr. Valeria Pershina
GSI Helmholtzzentrum für Schwerionenforschung GmbH, Darmstadt (DE)

that will take place on Wednesday, January 24, 2017 at 14:00
in the Presentation centre AMOS of FNS CU

A brief outline of the seminar may be downloaded here

Joint Seminar

Department of Physical and Theoretical Chemistry is inviting you to a seminar

Transition metal cluster complexes: Photophysical properties and new applications
Ing. Kamil Lang, CSc.
Institute of Inorganic Chemistry, CAS (CZ)

that will take place on Tuesday, December 12, 2017 at 14:00
in the Presentation centre CPS+ of FNS CU

A brief outline of the seminar (in Czech) may be downloaded here

Joint Seminar

Department of Physical and Theoretical Chemistry is inviting you to a seminar
within the Eropean Week of Science

Science and Research in Chemistry and Biochemistry in the USA and in the Czech Republic
RNDr. PhDr. Zdeněk Hostomský, CSc.
Director of the Institute of Organic Chemistry and Biochemistry of the Czech Academy of Sciences

that will take place on Tuesday, November 7, 2017 at 9:50 in Seminar Room B2-404

Joint Seminar

Department of Physical and Theoretical Chemistry is inviting you to a seminar

Relativistic quatum-chemical calculations
supporting experiments in the chemistry of heavy and super-heavy elements

Assoc Prof. RNDr. Miroslav Iliaš, PhD.
Department of Chemistry, Faculty of Natural Sciences UMB, Banská Bystrica

that will take place on Friday, October 20, 2017 at 10:00 in the Departmental Seminar Room CH1-303

A brief outline of the seminar (in Slovak) may be downloaded here

Dr. Erik Szabo elected into Division VIII of IUPAC

1. 8. 2017: International Union of Pure and Applied Chemistry IUPAC is the world's authority for chemical nomenclature, standardization of data and for outreach in the field of chemistry. IUPAC works in eight divisions, each having its president, vice-president, a small circle of titular and associated members, and around 10 national representatives, who serve in the name of various countries from all around the world.

In the period of June-July 2017, IUPAC's divisions held elections of national representatives for the term 2018-19. In Division VIII - Chemical nomenclature and structure representation, one of the elected national representatives is a member of the Department of Physical and Theoretical Chemistry, Dr. Erik Szabo. We extend our congratulations and in his upcoming service we wish him success in adding his activities in the Division to his continuing contribution to spreading the good name of our Faculty as well as of Slovakia.

Dr. Lukáš Félix Pašteka awarded the Faculty Medal

28. 4. 2017: Each year, our Faculty awards Commemorative Medals to the significant members as a token of the highest appreciation and recognition of our excellent people.

The medal for excellent results of a young scientist aged 35 or less, was now awarded to the member of the Department of Physical and Theoretical Chemistry, Dr. Lukáš Félix Pašteka. We add our congratulations to this award, and we wish to our colleague many more results in the future that will continue to spread the good name of the Department and the Faculty at home, as well as abroad.

Joint Seminar

Department of Physical and Theoretical Chemistry
is inviting you to a seminar

Search for a drifting proton-to-electron mass ratio
from molecular spectra

Dr. Jiří Vondrášek
Institute of Organic Chemistry and Biochemistry, CAS (CZ)

that will take place on Friday, 5 May 2017 at 10:00 in the Presentation centre AMOS of FNS CU

A brief outline of the seminar may be downloaded here

Joint Seminar

Department of Physical and Theoretical Chemistry
is inviting you to a seminar

Search for a drifting proton-to-electron mass ratio
from molecular spectra

Assoc. Prof. Vladimír Špirko
Institute of Organic Chemistry and Biochemistry, CAS (CZ)
Department of Chemical Physics and Optics, CU (CZ)

that will take place on Friday, 21 April 2017 at 10:00 in the Presentation centre AMOS of FNS CU

A brief outline of the seminar may be downloaded here

Joint Seminar

International Laser Centre
and Department of Physical and Theoretical Chemistry
are inviting you to a joint seminar

Everything you always wanted to know about carotenoids but were too afraid to ask
Prof. Jürgen Hauer, Photonics Institute, TU Vienna

that will take place on Monday, 13 March 2017 at 10:00 in the Presentation centre AMOS of FNS CU

A brief outline of the seminar may be downloaded here

Topics of Bachelor's Degree Theses 2017/2018

The Department is announcing topics of Bachelor's Degree Theses for the academic year 2017/2018! The full definitions of the topics and submission to these topics will be available in the information system AIS. The list is still updated and may not be complete! In case of interest in further information, please do not hesiate to contact the supervisors of the topics.

  • Prof. Černušák: Intermolecular interactions - environmental aspects.
  • Prof. Urban: Computer simulations and properties of bio- and nanostructures.
  • Prof. Kellö: Role of relativistic effects on atomic and molecular properties.
  • Prof. Kellö: Properties of molecules in electronic excited states.
  • Assoc. Prof. Pitoňák: Accurate quantum-chemical investigation of noncovalent complexes.
  • Assoc. Prof. Bučko: Adsorption of dangerous iodine compounds in porous materials.
  • Assoc. Prof. Bučko: Computer simulations of important catalytic reactions.
  • Assoc. Prof. Bučko: Calculcations of physical properties of technologically interesting solids.
  • Assoc. Prof. Velič: Forensic analysis by mass spectrometry of secondary ions.
  • Assoc. Prof. Velič: Scanning miscroscopy of nanostructures and biological systems.
  • Assoc. Prof. Velič: UV/VIS/Fluoro/IR spectroscopy of photovoltaic cells.
  • Assoc. Prof. Valent: Reactions of free radicals with cysteine-derived drugs.
  • Assoc. Prof. Valent: Examination of uncatalyzed bromate oscillators with organic substrates.
  • Assoc. Prof. Valent: Development of electrochemical nanosenors.
  • Assoc. Prof. Bujdák: Principles and use of fluorescence anisotropy.
  • Assoc. Prof. Janek: Application of THz spectroscopy for characterisation of modified natural nanoparticles based on montmorillonite.
  • Assoc. Prof. Janek: Utilisation of THz spectroscopy for characterisation of gaseous, liquid and solid phases.
  • Dr. Szabo: Kinetics of classic autocatalytic reactions.
  • Dr. Szabo: Periodic phenomena in chemical systems.

Joint Seminar

Department of Physical and Theoretical Chemistry & Department of Inorganic Chemistry
are inviting you to a joint seminar

Electrode Procesees in the Light of Elimination Methods
Assoc. Prof. Libuše Trnková, Faculty of Science, Masaryk University (CZ)

that will take place on Friday, 17 February 2017, 10:00
in the Presentation Centre AMOS

A brief outline of the seminar (in Czech) may be downloaded here

Departmental Seminar

Department of Physical and Theoretical Chemistry
is inviting you to a departmental seminar

Participation in the EuroFusion project - agony, ecstasy and results for caesium.
Prof. RNDr. Ivan Černušák, DrSc.

that will take place on Wednesday, 8 February 2017, 9:30
in the Department Seminar Room CH1-303.

Research results of Dr. Pašteka in the focus

10. 1. 2017: Our Department's Dr. Lukáš Félix Pašteka, currently in a Post-Doctoral position at Massey University (NZ), and the results of his research shifted relativistic quantum chemistry of gold to a whole new level!

His results were published in the prestigious Journal Physical Review Letters, which could not escape the attention of media in the world, as well as in Slovakia. His discoveries are discussed at PHYS.ORG and SME Tech, where our colleague also gave a personal interview. Thank you, Lukáš, and we are very much looking forward to your return to the Department!

Joint Seminar

Department of Physical and Theoretical Chemistry & Department of Inorganic Chemistry
are inviting you to a joint seminar

Halogen Bonds and Other Sigma-Hole Interactions
Dr. Michal H. Kolář, Max Planck Institute for Biophysical Chemistry (DE)

that will take place on Wednesday, 7 December 2016, 14:00
in the Presentation Centre CPS+

A brief outline of the seminar may be downloaded here

Joint Seminar

Department of Physical and Theoretical Chemistry & Department of Inorganic Chemistry
are inviting you to a joint seminar

Fine Tuning the Nonequilibrium Features of
Oppositely Charged Polyelectrolyte/Surfactant Mixtures

Prof. Róbert Mészáros, Eötvös Loránd University (HU), Ján Selye University (SK)

that will take place on Friday, 25 November 2016, 13:00
in the Presentation Centre CPS+

A brief outline of the seminar may be downloaded here

Joint Seminar

Department of Physical and Theoretical Chemistry & Department of Inorganic Chemistry
are inviting you to a joint seminar

Energetic diagrams and structural properties
of monohaloacetylenes HC≡CX (X = F, Cl, Br)

Dr. Dorra Khiri, Université Paris-Est Marne-la-Vallée, France

that will take place on Friday, 23 September 2016, 10:00
in the Seminars Room of the Department of Physical and Theoretical Chemistry (CH1-303)

A brief outline of the seminar may be downloaded here

Joint Seminar

Department of Physical and Theoretical Chemistry & Department of Inorganic Chemistry
are inviting you to a joint seminar

‘Heavy atoms’ calculations at the edge of accuracy:
from high-precision spectroscopy to tests of fundamental physics

Prof. Ephraim Eliav, Tel Aviv University, Israel

that will take place on Wednesday, 7 September 2016, 13:30
in the Seminar Room of the Department of Inorganic Chemistry (CH2-213)

Joint Seminar

International Laser Centre and Department of Physical and Theoretical Chemistry
are inviting you to a joint seminar

Beautiful boranes: A route to the first borane laser
Dr. Michael G. S. Londesborough, The Czech Academy of Sciences
Dr. Luis Cerdán, CSIC Madrid, Spain

that will take place on Monday, 9 May 2016 at 14:00 in the Presentation centre AMOS of FNS CU

A brief outline of the seminar may be downloaded here

Mini-Erasmus Summer Term 2016

5. 4. 2016: As we do every term, the Department of Physical and Theoretical Chemistry participated, again, in the programme of Future Generation Europe Mini-Erasmus. Selected high-school students from all over Slovakia, who decided to try the lives of university students for one week, visited our labs, where we prepared our favorite experiments from the practical courses of Physical Chemistry and Laboratory Techniques. After lunch, they looked behind the curtains of computations in Theoretical and Computer Chemistry. We hope that this is not the last time we see our Mini-Erasmus students and we shall meet again soon!

Joint Seminar

Department of Physical and Theoretical Chemistry & Department of Inorganic Chemistry are inviting you to a joint seminar

Modern DFT and TD-DFT approaches applied to real life
Dr. Luciano Carta, University of Napoli – Federico II, Italy

that will take place on Monday, 22 February 2016, 13:10 in the Library of the Department of Inorganic Chemistry (CH2-213)

A brief outline of the seminar may be downloaded here