Laboratory of Crystal Chemistry and Crystal Design

Geometrical and topological methods in crystal chemistry and materials science. The main scientific areas of the laboratory are: development of unique software for new materials modeling and intellectual analysis of experimental data; creation of new generation electronic databases for heuristic prediction of the physical properties of solids; development of the first expert systems in materials science for the efficient retrieval of materials with predetermined properties.

Laboratory of Mathematical Modeling of Materials The main scientific areas of the laboratory are: computer modeling of materials’ physical properties on atomic and molecular level applying molecular dynamics methods and Monte Carlo method; quantum-mechanical ab initio calculations in quantum chemistry and solid state physics; property modeling and description of small-scale and nanoscale structures.

Parallel Computing Laboratory

The Laboratory enables to complete computational tasks within the research activities of Samara Center for Theoretical Materials Science.



SCTMS researchers’ articles on their latest scientific results are regularly published in leading Russian and international scientific journals. Our researchers are also reviewers in such journals as Dalton Transactions, CrystEngComm, Journal of Materials Chemistry, Journal of Molecular Structures, Inorganica Chimica Acta, Physical Chemistry Chemical Physics, Polyhedron, Polymer Chemistry, RSC Advances, Soft Matter, etc.


Samara Center for Theoretical Materials Science participated in organization of the IUPAC (International Union of Pure and Applied Chemistry) project meeting and workshop in Samara.