Quantum Chemistry - Electronic Structure Modeling
Our group develops and employs electronic structure tools and models to study molecular systems. We are interested in excited state dynamics, excited state energy transfer, and charge transport. These complicated processes are studied to understand effects of the environment through morphology, long-range electrostatic interactions, and electron-phonon coupling. Other systems that we study are of biological importance ranging from understanding the processes in photosystems to designing drugs with effective anti-cancer activity.
In our main research thrust, we pursue multiscale efforts to design and synthesize molecular systems used in the fabrication of efficient optoelectronic devices, such as solar cells and organic light emitting diodes. These efforts involve extensive collaborations with both groups of computational and experimental expertise.
In another related research thrust, we target the energy and charge transfer processes involved in the activity of natural systems as plants and bacteria in photosynthesis.
A third main research thrust is directed towards enhancing nanotechnology, where conductance of molecular-scale bridges is being investigated.
In all of these investigations, we face complexity due to modeling transport and transfer processes triggered by non-equilibrium conditions as through photo-excitations or voltage biasing. Reliable representation of such effects requires the development of specialized electronic structure approaches. Towards this goal, we develop and employ cutting-edge modeling techniques to gain insight into specific molecular interfaces, bridges and various model systems.
The impact of our research is due to the study of experimental systems and due to constructing important methodological foundations for treating non-equilibrium aspects of transport processes. Our studies have enabled us to provide insight into various processes, explain experimental measurements and make predictions that guide the experimental efforts. We pursue state-of-the-art density functional theory based models to study energy and electron transport properties of extended molecular systems. Our efforts are funded by several agencies.
Further details can be obtained at our Research Group Website or by contacting us directly.
- A Comparative Study of Different Methods for Calculating Electronic Transition Rates. Alexei A. Kananenka, Xiang Sun, Alexander Schubert, Barry D. Dunietz, and Eitan Geva, J. Chem. Phys., 148(2018), 102304.
- Enhancing Charge Mobilities in Organic Semiconductors by Selective Fluorination: A Design Approach Based on a Quantum Mechanical Perspective. B. Maiti, A. Schubert, S. Sarkar, S. Bhandari, et. al., Chem. Sci., 8(2017), 6947-6953.
- Phosphorescence in Bromobenzaldehyde Can Be Enhanced Through Intramolecular Heavy Atom Effect. S. Sarkar, H. P. Hendrickson, D. Lee, F. DeVine, J. Jung, E. Geva, J. Kim, and B. D. Dunietz, J. Phys. Chem. C., 121(2017), 3771-3777.
- Achieving Predictive Description of Molecular Conductance by Using a Range-Separated Hybrid Functional. Atsushi Yamada, Qingguo Feng, Austin Hoskins, Kevin D. Fenk, and Barry D. Dunietz, Nano Lett.,16 (2016), 6092-6098.
- Deleterious Effects of Exact Exchange Functionals on Predictions of Molecular Conductance. Qingguo Feng, Atsushi Yamada, Roi Baer, and Barry D. Dunietz, J. Chem. Theory Comput., 12(2016), 3431-3435.
- The Effect of Interfacial Geometry on Charge-Transfer States in the Phthalocyanine/Fullerene Organic Photovoltaic System. Myeong H. Lee, Eitan Geva, and Barry D. Dunietz, J. Phys. Chem. A., 12(2016), 2970-2975.