The Molecular Transport group is led by Héctor Vázquez, former Purkyně fellow. We study the electronic structure and electron transport properties of single molecules at surfaces or interfaces through theory and simulations. The main focus is on the theory of electron transport across individual molecules placed between two (usually metallic) nano-sized electrodes. We are also interested in the electronic properties of molecules adsorbed on metallic or semiconducting surfaces. We use computational methods based on Density-Functional Theory and Non-Equilibrium Green’s Functions. Methodological developments to extend current methodologies to new regimes or new molecular systems are an important task. We aim to provide a picture of the main physical mechanisms governing electron transport across molecular circuits, and to rationalize and predict experimental findings. In the period 2015-2019, we worked on these main areas:

- Novel metal-molecule anchoring groups for single molecule transport.

- Electron transport through individual antiaromatic molecules.

- Characterization of Inelastic Electron Tunneling Spectroscopy.

- Current-induced heating and cooling in single molecule circuits.