Computational studies of thiosemicarbazone metal complexes play a crucial role in elucidating their structural, electronic, and reactivity properties, thus contributing significantly to various scientific fields. Thiosemicarbazone ligands are renowned for their versatile coordination behavior and diverse biological activities, making their metal complexes subjects of keen interest in chemistry and related disciplines. Through density functional theory (DFT) and molecular modeling techniques, computational investigations offer predictive insights into the structural features of these complexes, aiding in the interpretation of experimental data and guiding synthetic endeavors. Furthermore, computational methods enable the exploration of electronic structures and spectroscopic properties, facilitating the understanding of reactivity patterns and establishing structure-activity relationships (SAR) crucial for the rational design of complexes with tailored functionalities. In catalysis and organometallic chemistry, computational modeling elucidates reaction mechanisms involving thiosemicarbazone metal complexes, thereby contributing to the development of efficient catalytic processes and the design of novel catalysts. In the realm of biological applications, computational studies provide valuable insights into the interactions between these complexes and biological targets, offering a molecular-level understanding of their mechanisms of action and guiding the development of therapeutic agents with enhanced efficacy and reduced toxicity. Overall, computational studies offer a cost-effective and time-efficient approach to explore the structures, properties, and applications of thiosemicarbazone metal complexes, spanning from fundamental coordination chemistry to drug discovery and environmental remediation, thus underscoring their significant importance in contemporary scientific research.