Density functional theory is computationally effective, enabling an accurate description of relatively large systems. A number of properties may be addressed, e.g., spectroscopic properties (IR, Raman etc) and chemical reaction kinetics.

Recent studies in our group include Surface reactions on Cr₂O₃, Oxidation of NiTi shape memory alloys, Hydrogen transfer and rotational barriers in vitamin E-like molecules, Electronic and optical properties of ZnS alloyed with Mn and Cr, EXAFS spectra of Cu nanoparticles, Composition of AuCu nanoparticles.