To match up the technology-growing curve, novel materials and methods that can help in developing a new or improving an existing technology are highly desirable. Scientists are putting great efforts to synthesize new materials that can exhibit interesting properties or tune the properties of already known materials, such that they can contribute to the next-generation of devices. However, for a material, the way to reach the ultimate destination of device application is long and tedious. Synthesis of a material without having much or any prior information is itself a challenging job. Moreover, in the end if the material fails to provide any interesting output then the whole process goes in vain and results in loss of enormous efforts, capital, and time. The recent developments in modeling and simulation techniques have however come to rescue the whole tedious and expensive process of exploring a material experimentally. Using advanced computational facilities and simulation techniques our group predict the structure and the properties of various known and unknown materials, ranging from small molecules to polymers to two-dimensional or three-dimensional crystals. We also explore various ways to tune the properties of materials in order to improve their functionality and performance for device application. In brief, our aim is to find the potential materials (through discovery and engineering of materials) with highly specific functionality and at times multiple functionalities within a single material, that can help in advancing the technology and at the same time do not cause any harm to the environment.