The main research topic in our group is related to study charge transport through nanostructures. We develop a research program which implements state of the art calculations of molecular conductance. In this direction, a main focus is on studying molecular devices involving metal centers as the active core for the device's functionality. We are also developing novel methodologies for treating electronic transport through molecular scale devices. This is a computationally challenging problem. We have been able, however, to achieve progress in both directions.
In our research program, progress has been achieved with implementing computational studies of specific system involving molecular electronics. Some examples include the spin-dependent transmission in ligated porphyrin molecules, molecular field-effect transistors, transport in chemical sensors and studies of fundamental modeling issues. More recent studies include elaborating experimental successes in metal recognitions functionalities as reported by Tao and coworkers and schemes for devoloping molecular rectifiers.
In addition, we are engaged in developing novel methodologies based on efficient time propgation schemes. These schemes utilize TDDFT expansions for studying transient effects in molecular devices as the system reaches steady state upon application of a potential bias or even under the influence of a laser field.