Growing number of experimental and theoretical method provides us a lot of data but we need a knowledge. Methods of informatics and machine learning in chemistry helps us transform unmeaningful numbers to valuable inferences.
Among broad range of cheminformatics tasks we are focusing on the:
Developement and characterization of a new semiconducting and magnetic materials in order to use them in advanced devices.
Main classes of compounds of interest includes anion- and cation-radical salts (primarily ARS of tetracynoquinodimethane), and transition-metal complexes with charge-transfer ligands.
Many characterization methods are used in conjunction with the electronic structure calculations (DFT, post-HF methods) for describing of the electronic and magnetic effects in synthesized compounds.