The motivation of this project is the application of theoretical tools to understand and predict the complex properties of multiferroic oxides and graphene oxide, which belong to the frontier research topics of condensed matter physics nowadays. The specific aim is to develop efficient computational methods to combine ab initio calculations and atomistic spin dynamics simulations for studying magnetization and polarization dynamics in multiferroic oxides on the same footing. Also, the structural, electronic and magnetic properties at the interfaces of correlated oxides will be studied. The other part of the project aims to explore the use of 2D materials, e.g., Graphene Oxide (GO) and transition metal dichalcogenides as potential drug delivery targets by accurate first principles computational studies. Modern medicines rely on targeted delivery of the drug molecules so that the curing effect of the drugs can be obtained by a very small concentration of the compound. Clearly, this objective will play an even more significant role in the medicine in future, which makes the research on nano-carriers of the drug molecules as important as the research of new drug molecules. This project aims to have a fundamental understanding of the interactions between drug molecules and 2D materials as nano-carriers of drugs and hence the identification of suitable drug molecules for this purpose. The theoretical works in this project will be complemented by the experimental synthesis and characterization done by several experimental groups in Russia, Sweden, Germany and India.