Center for Computational Molecular Science and Technology Georgia Institute of Technology Center for Computational Molecular Science and Technology School of Chemistry and Biochemistry

Research at CCMST

Theoretical Characterization of Donor/Acceptor Interfaces in Organic Solar Cells

Principal Investigator: Jean-Luc Brédas

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.

Development and Application of Density Functional Theory for Solid-Oxide Fuell Cells

Principal Investigator: Angelo Bongiorno

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).

Development and Application of High-accuracy Methods for Bond-breaking Reactions and Non-bonded Interactions

Principal Investigator: C. David Sherrill

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.