Simulation of a molecular QCA wire

Molecular Quantum Dot Cellular Automata (MQCA) are among the most promising emerging technologies for the expected theoretical operating frequencies (THz), the high device densities and the non-cryogenic working temperature. In this work we simulated a molecular QCA wire, based on a molecule synthesized ad-hoc for this technology. The results discussed are obtained by means of iterative steps of ab-initio calculations