Adsorbents, catalysts, sensors, NLO and electrical materials 

Our results

Topological and geometric analysis of the crystal structures of coordination polymers
Search for potential adsorbents, catalysts, sensors, conductors, semiconductors, insulators, optically active materials, pigments
Calculation of mechanical properties, diffusion coefficients, electronic and ionic conductivity, electronic band structure, spectral characteristics, modelling of sorption processes, chemical reactions
Modelling of the materials' behavior at the given physicochemical conditions

Our expertise

We have developed methods, algorithms and software for search for the regularities in the formation of coordination polymers
We have created databases with geometric and topological characteristics of more than 22,000 framework, 20,000 layered, 30,000 chain and 350,000 molecular coordination compounds
We have obtained lists of perspective porous frameworks, nanotubes, exfoliatable layered structures, polynuclear coordination clusters
We have modeled mechanical properties and small-molecule gases adsorption for a number of perspective metal-organic frameworks

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