The laboratory is at the forefront of materials and chemical compounds research using methods of quantum mechanical computer modeling and artificial intelligence. The laboratory staff creates new computational methods, develops new materials, predicts their properties and works to improve the processes of creating materials through theoretical and computational approaches. This area of science is known as computer materials science. New substances discovered using such methods are confirmed experimentally and often challenge the traditional rules of chemistry.

The laboratory also develops fundamental chemical concepts and actively cooperates with a number of companies.