The delegation of the SCTMS researchers has come back from Saint Petersburg 
17 September 2019

20190917-03SCTMS researchers took part in the XXI Mendeleev Congress on General and Applied Chemistry (Saint Petersburg, September 9 - 13, 2019), which is one of the main events of the International Year of the Periodic Table of Chemical Elements, proclaimed by the UN in December 2017.

Mendeleev's congresses are held at intervals of 4–5 years in the main scientific and cultural centers of Russia. The first congress was organized in St. Petersburg in 1907 XXI Mendeleev Congress was held under the auspices of the International Union of Pure and Applied Chemistry (IUPAC). Mendeleev Congress was an important international scientific forum in the field of fundamental and applied chemistry. The work of the XXI Mendeleev Congress was attended by over 2000 people. The program included plenary lectures, 10 sections, 6 satellite symposia, poster sessions and round tables.

On September 11, Nadezhda Nekrasova and Natalia Kabanova made oral presentations at the Symposium "Elemental Materials for Electrochemical Energy". Nadezhda presented the report “Relationships between migration energy barriers and procrystal electron density distributions in solid electrolytes”, in which she presented a novel method for modeling migration pathways in a crystal; the method is based on a combination of the “procrystal” model and Bader’s analysis of the electron density. Natalia Kabanova in her report “Energy barriers for oxygen ion migration in Pr2 CuO4: NEB and Voronoi methods” spoke about the specifics of studying the migration of oxygen ions by different methods.

At the same symposium on September 13, Professor Vladislav Blatov, Director of SCTMS, represented an invited review lecture on the methods of theoretical analysis of ionic migration in crystal structures “Combining big data analysis with DFT modeling for prediction of ionic conductivity in solids”. Oral presentations devoted to investigations of different classes of solid electrolytes were made by Artem Kabanov (“Identification of new high-valent ionic conductors by using combination of topological and DFT methods”) and Yelizaveta Morkhova (“Combined crystallochemical and quantumchemical methods for prediction of new Ag + -containing inorganic solid electrolytes”).

On September 12, at the symposium “Self-Assembly and Supramolecular Organization” Alexander Shevchenko gave an oral report «Knowledge base for the design of coordination compounds with oxo ligands» devoted to the development of knowledge databases for predicting the structures of coordination polymers.

Eugeny Alexandrov made a poster report in the sections “Fundamental Problems of Chemical Science” and “Chemistry and Technology of Materials”. In his banner, he presented a general scheme of the design and synthesis of coordination polymers.

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