Computational materials science is an interdisciplinary subject that implies the synergy of mathematics, computer science, physics and chemistry. Computational research activity in the Center of Materials Research (CMR) includes numerical modeling of diverse properties of materials (solids, organic molecules, and polymers)state-of-the-art first principle theories are implemented to study equilibrium atomic configurations, electron energy structure and different kinetic coefficients of materials. Research includes molecular dynamics studies of the equilibrium atomic configurations of molecules, molecular dimmers, polymers, and nano-structured solids. Predicted quantities relate to electrical transport, optical, and magnetic properties of materials which are compared with the results of experimental studies. Students are trained to operate both commercial and open-source software for modeling and simulations in different areas related to material science. Research and education in computational materials science, in collaboration with experimental and technological groups in CMR, provide excellent skills in the field of material science and engineering, and prepare students for further activity in academia, in government institutions, and/or in different industrial companies: in high-tech electronics, chemistry, bio-physics and –chemistry, medicine etc.