Eugeny Alexandrov and Andrey Golov came back from research trip to INEOS RAS. 
22 December 2016

20161213-01Eugeny Alexandrov and Andrey Golov, SCTMS researchers, were conducting research at A.N. Nesmeyanov Institute of Organoelement Compounds of Russian Academy of Sciences (INEOS RAS) on December 1-9, 2016.

The aim of their research trip was to carry out the joint work with Anna Vologzhanina and Alexander Korlyukov focused on applying the Voronoi partitioning approach in the analysis of electron density distribution in crystals. Andrey Golov developed an analysis method of void spaces in porous coordination polymers and zeolites. The method allows designing and describing surfaces of pores and channels. The next step is to learn analyzing the distribution of electron density, charge and electrostatic potential on the surfaces. It is related to the perspective of predicting adsorption of small and large molecules in porous materials, because the process is determined with the geometry (form and size of pores) and the topology (a sequence of channels communication), as well as adsorbate interaction with adsorbent surface.

INEOS RAS researchers successfully combine theoretical and experimental methods in development of inorganic and organoelement compounds that is resulted in high quality scientific papers and a great demand of their research outcomes in scientific community. “INEOS RAS researchers, Anna Vologzhanina and Alexander Korlyukov are good specialists in electron density distribution analysis and its applications, - says Eugeny Alexandrov. – We spent only one week and a half at INEOS, but we made a good progress in our research. We studied and discussed modern methods of analysis, the main physical characteristics, software tools and data formats in order to advance prediction ability of the expert system we develop at SCTMS”.