Isu - News - Urgent Problems of Chemical Physics and Theoretical Chemistry Urgent Problems of Chemical Physics and Theoretical Chemistry
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IRKUTSK STATE UNIVERSITY
Urgent Problems of Chemical Physics and Theoretical Chemistry
11 August 2022
11

The school-conference "Urgent Problems of Chemical Physics and Theoretical Chemistry" jointly organized by the Irkutsk State University and the St. Petersburg Kurchatov’s Institute of Nuclear Physics took place on July 25-29, 2022 in the village of Bolshiye Koty, Lake Baikal. 45 speakers from St. Petersburg, Moscow, Nizhny Novgorod, and Irkutsk presented their reports on a wide range of chemical issues.

The first working session opened with a series of reports on the development of new materials based on nanotubes and fullerenes: promising materials for organic optoelectronics and discoveries wherein fullerenes are to work as "containers" for targeted medicine delivery to cancer cells. Radiation-induced effects in fullerenes and peculiarities of the structure of their water-soluble complexes were studied as well.

Colleagues from St. Petersburg Nuclear Physics Institute presented the results of research on the development of original computational approaches and their consistent application for precision description of the electron density of lanthanides and transuranic elements. The reports were devoted to the search for possible disorder of the P-T-parity describing the symmetry of space and time caused a lively discussion. The report that began this discussion had the title: "The Search for New Physics on Molecules".

The participants from St. Petersburg State University, in their turn, presented reports dedicated to the study of superheavy element compounds within the framework of the precision method of coupled clusters, including the development of high performance programs that implement this approach with regard to relativistic effects. Future-oriented programs were developed using "quantum" algorithms characteristic of future quantum computers; the calculation of the muscovium atom has been done using such algorithms.

The development of methods and programs for quantum chemistry expectedly attracted the attention of the participants. In particular, the development of ADC methods.

The range of problems solved by the participants in the framework of quantum chemistry methods was quite diverse: the structure of nanoscale magnesium clusters, adsorption of chiral ligands on platinum clusters (this research is important for understanding the mechanisms of asymmetric synthesis in the production of bioactive drugs), relaxation mechanisms of biomolecules and tuning of chromophore of yellow fluorescent protein. Mechanisms of complex reactions, including ultrafast photochemical reactions (scientists from the MSU) are actively studied. A variety of reactions involving superbases is presented in the reports of the participants from the Laboratory of Quantum Chemistry at the Irkutsk State University.

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