The computational work in the Bredas group focuses on the theoretical description of the electronic and optical properties of π-conjugated materials. These compounds play a critical role in the development of new generations of organics-based devices such as organic light-emitting diodes for displays or solid-state lighting, field-effect transistors, and solar cells. Organic photovoltaics offers the potential of using solar energy to produce electricity from low-cost, flexible devices. However, the efficiency of all-organic solid-state solar cells remains low (at best ∼5-6% power conversion efficiency) and has to increase significantly for the technology to enter the market place. A better understanding of the electronic and optical processes taking place in an organic solar cell can help in designing more efficient materials.

Bongiorno’s group exploits state-of-the-art high-performance computing technologies to address and un-derstand at the molecular level important physico-chemical phenomena occurring in complex environments over multiple length and time scales. The lab’s research activity involves the development, combination, and application of density functional theory and force-field-based schemes to achieve a molecular-scale understanding of phenomena relevant to Surface Science, Biophysics, and Soft Matter. Topics of interest include the material properties and processes in solid-oxide fuel cells, the chemistry and mutability of DNA, and the phase and mechanical
properties of colloidal suspensions based on ultra-soft particles. At present, a major focus of Bongiorno’s lab is the modeling of materials and of the molecular processes governing the operation of solid-oxide fuel cells (SOFCs).

Dr. Sherrill’s research group specializes in the development and application of high-accuracy, ab initio electronic structure models, including their use in calibrating DFT and lower-level theoretical approaches. Bond-breaking reactions and weak, dispersion-dominated noncovalent interactions have been the group’s two primary foci, and both are key topics in energy-related research. With respect to bond-breaking reactions, we have studied the behavior of a wide variety of theoretical models for unimolecular dissociation reactions. We are also examining the case of hydrogen transfer reactions in organic systems.