The research activity of our Condensed Matter Theory Group is mainly focused on a wide range of computational materials science projects. The expertise of our group in materials modelling is not only confined into nanomaterials, superconductors, two-dimensional materials, biomaterials but also in modern day applications like catalysis, solar cell, battery and DNA sequencing research. The electronic structure calculations throughout our projects are based on DFT framework. In this proposal, we have mainly focused on four major project areas 1. Hybrid Perovskites, 2.2D materials for water splitting & sensing and 3. Energy Storage & 4. Biophysics which belong to our core research activities 1. Fundamentals and Applications of Hybrid Perovskite Materials: The structural peculiarities in hybrid often lead to a wide range of exciting electronic and optical properties with a consequent effect on the efficiency and stability of the optoelectronic devices based on these materials. 1.a Exploring Rashba Effect in Hybrid Perovskite Materials: This is the first time to the best of our knowledge to analyze the Rashba Effect based on the spin-projection in mixed-cation-mixed halide hybrid perovskites, which will require substantial computing time. 1.b High Throughput Screening of Stability in Lead free Hybrid-Perovskites Solar Cells: We are attempting a combinatorial computational screening materials selection paradigm for lead-free perovskites 2. 2D materials : 2.a 2D materials for Water splitting : We will aim at cutting edge computational high throughput investigation to predict the enhanced water splitting activity of recently synthesized 2D transition metal dichalcogenides materials from band edge alignment concept. The hydrogen and oxygen evolution reaction will also be envisaged after screened through the high throughput study. 2.b 2D materials for Sensing application : A way to industrial production of large surface area 2D materials, suitable for sensor applications is opened by recently synthesized silicene and germanene, with enhanced surface sensitivity. We explore the sensing sensitivity of the novel 2D materials towards different toxic gases. 3.a Materials for Next Generation Batteries and Hybrid Capacitors The prime objective of this thesis has been dedicated to use DFT based electronic structure calculations to predict and further investigate the wide range of properties of cathode materials like structural, electronic, electrochemical, defect and kinetics, for cathode materials and Hybrid Capacitor applications. 3.b Oil and cellulose liquid–solid interface for power transformers The experimental studies till date, on the breakdown characteristics of oil–paper composite insulation in transformers have not been able to obtain sufficient evidence to explain the breakdown electric field phenomenon. This motivates our study which gives a theoretical basis for microscopic mechanisms by special schemes to be studied on a molecular/atomic scale. 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.