Practical aspects of electron transport through single molecules

We describe precise theoretical predictions and experiment interpretations dealing with the electrical characteristics of single molecules that help us in the development of atomistic design automation tools, and the design of proof-of-concept experiments. When calculating molecules, one of the most important properties is the current-voltage characteristics. For this, it is necessary to define a realistic source of electrons that requires periodic boundary conditions. These theoretical procedures are combined in electron transport approach based on a Green formalism.