The research activity of our Condensed Matter Theory Group in Uppsala University Group is mainly focused on a wide range of computational materials science projects. Our group's specialization in materials modelling extends not only to nanomaterials, superconductors, two-dimensional materials, and biomaterials, but also to modern applications such as catalysis, biophysics, bioinformatics, biosensing, next-generation batteries, and DNA/Protein sequencing research. The electronic structure simulations used in our projects are based on density functional theory (DFT). In this proposal, we have mainly focussed on four major project areas. 1. 2D-materials for Next-Generation Battery Materials and energy storage: The transformative advancement of next-generation battery technologies has opened the way for fundamental energy storage science. The convergence of expertise, methods, and ideas provides enormous potential for energy storage in the next decade through an effective technological strategy that must be solved through computational approaches such as testing different electrode materials and electrolytes. 2. High Throughput Screening of Stability in Lead free Hybrid Perovskites Solar Cells Perovskite solar cells, with efficiencies of more than 20%, are the only solution-processable technology to outperform multi-crystalline silicon and thin-film solar cells. Whereas substantial progress has been made in scalability and stability, toxicity concerns drive the need for lead replacement, intensifying research into the broad palette of elemental substitutions, solid solutions, and multidimensional structures. Here, we are attempting a combinatorial computational screening materials selection paradigm for lead-free perovskites. 3.Efficient Hydrogen Generation Through Improved Catalytic Pathway Prediction on Layered Materials The prime goal is to systematically explore the production of the prolific energy carrier H2 in an efficient way to be at par with the industrial scale, which is still a worldwide challenge in the present energy research quest for green and sustainable environment. This can be achieved through using both the surface area of a 2D material, which is not only confined to Transition Metal Dichalcogenides (TMDC) family, but beyond that as well to all possible layered materials. An appealing aspect of this proposal for the quest of interdisciplinary scientific environment, is bridging the research groups of computational materials science, materials chemistry and applied nanotechnology. This is a field of tremendous contemporary interest as accuracy is not in the forefront focus of the existing transition pathway prediction techniques till date in the fundamental level, whereas not much currently known about the catalytic design principles for layered materials as compared to the conventional catalysts from the application perspective. 4. Biophysics and biomedical application of nanomaterials The opportunity to study compounds at the molecular level using computational approaches has accelerated the quest for products with exceptional properties for use in medicine. The use of these innovative materials has given rise to a modern-science area known as nanobiotechnology, which is essential in disease detection, drug-design and distribution, and implant design.