The approaching of intrinsic limits for the scaling of silicon-based semiconductor electronic devices no longer permits to easily pursue the Moore's law. The channel length is approaching the electron De Broglie wavelength in silicon, meaning that no control over the source to drain barrier is quantum mechanically possible for next future technological node scale lengths. In order to meet the demand for new high-performance and low-power consumption chips, molecular electronics is one among the possible solutions, with a renewed attention gained thanks to recent advancements in terms of novel quantum mechanical trasport phenomena like quantum interference. Molecular electronics aims at employing single molecules to implement electronic components: single-molecule junctions (SMJs) are the fundamental experimentally proven devices in molecular electronics, where molecules can be chosen ad hoc to obtain the designed features.