The interface formed due to chemical interactions between various organic/inorganic molecules and magnetic/non-magnetic substrates exhibits fascinating magnetic properties. These kinds of hybrid interfaces are potential candidates for application in molecular spintronics-based technologies. Understanding the nature of the chemical interaction between the molecule and the substrate can pave the way to controlling the resultant magnetic properties. Using density functional theory-based methods, we explore such exotic molecular materials and design new tailored interfaces with desired magnetic properties.