My research in general has been focused on the subjects of theoretical and computational condensed matter physics. During my PhD, I have been interested in molecular semiconductors, which attracted much attention especially after the introduction of plastic electronics. Complete description of the physics behind the processes taking place within these materials however has not been fully established. I am working on modeling of the electronic processes of the molecular materials used in organic solar cells and light emitting diodes. Such a study needs to cover both the atomic-scale and the macro-scale effects, which requires using of several different computational and theoretical approaches. I extensively use computer simulations applying density functional theory and its derivatives, kinetic Monte Carlo, and statistical machine learning algorithms.