Abstract
Molecules are an attractive option to develop nanoscale electronic devices. Experimental measurements of current-voltage characteristics of individual molecules have been possible for several years and have revealed rich structure and diverse behavior. This paper reviews recent theoretical work by the authors in which current-voltage characteristics of individual molecules are computed using a fully quantum-mechanical parameter-free method. The results provide detailed understanding of transport in molecules in the context of data and go further by obtaining information about the role of molecule-electrode contacts and predicting the behavior of three-terminal molecular devices and the factors that control their performance. © 2002 IEEE.