In general, density functional theory finds increasingly broad application in chemistry and materials science for the interpretation and prediction of complex system behavior at an atomic scale. Specifically, DFT computational methods are applied for synthesis-related systems and processing parameters. In such systems, experimental studies are often encumbered by inconsistent results and non-equilibrium conditions. Examples of contemporary DFT applications include studying the effects of dopants on phase transformation behavior in oxides, magnetic behavior in dilute magnetic semiconductor materials, and the study of magnetic and electronic behavior in ferroelectrics and dilute magnetic semiconductors. It has also been shown that DFT gives good results in the prediction of sensitivity of some nanostructures to environmental pollutants like sulfur dioxide or acrolein, as well as prediction of mechanical properties.