**Theoretical modeling** is nowadays imposed as a complementary activity to experimental research within material science.

This is certainly true in the case of materials with potential use in hydrogen economy and energy in general. The laboratory for theoretical modeling of materials can independently carry out research, but it works best as an integral part or as an addition to experimental research.

Electronic structure calculations can typically be used to clarify the mechanisms of constituent interaction at the basic, electronic level, but also to anticipate the properties of hypothetical, yet unsynthesized materials. The calculations can be purely theoretical, or the starting (mostly crystallographic) parameters can be taken from the experiment. The calculations themselves can be completely “from the first principles,” or may contain some semi-empirical elements.

Using the calculation, various macro- and micro-properties of materials are obtained, such as mechanical (elastic constants and corresponding response functions, etc.), thermodynamic (characteristic energies of formation of compounds, dopants or vacancies, energy barriers, etc.), magnetic, conductive and optical properties, etc. A special class of research is the testing of the behavior of materials in conditions (primarily pressure and temperature) that are exposed during the sorption cycles of hydrogen.

#### Associates

Dr Nikola Novaković

Dr Katarina Batalović

Dr Jana Radaković

Dr Ivana Radisavljević

Dr Bojana Paskaš Mamula

Dr Mirjana Medić Ilić

Dr Bojana Kuzmanović