The field of Computational Chemistry has witnessed remarkable advancements in recent years, revolutionizing the way complex chemical systems are modeled and simulated. This review article provides a comprehensive overview of the cutting-edge techniques and methodologies employed in the realm of computational chemistry. The focus is on the modeling and simulation of intricate chemical systems, encompassing a wide range of applications from molecular dynamics to quantum mechanics. The review delves into the latest developments in molecular modelling, including the utilization of density functional theory (DFT) and Monte Carlo methods, which have proven to be invaluable tools in exploring complex chemical interactions. Additionally, advancements in molecular mechanics and quantum chemistry techniques have enabled researchers to gain unprecedented insights into reaction mechanisms, catalysis, and solvent effects.