Intramolecular interaction of isolated molecules and their interactions with metal surfaces

Designing efficient and rational nanomaterials for mimicking the targeted functionalities mostly relies on the thorough understanding of the possible interactions occurring among the core molecular units of the device. Molecular modelling can estimate, explain and control all the probable complexities which may deteriorate the device performance. The structure, property and interactions of isolated molecules and adsorbed systems are investigated to unveil the atomic level insights on a specific molecular functionality, which showcases the importance of synergism between theory and experiment. The systems studied in this thesis are of both material (e.g., catalysis and molecular electronics etc) and biological importances (e.g., bio-sensor and targeted drug delivery).