Dr. Barry Dunietz: "Quantum Chemistry - Electronic Structure Modeling"

Dr. Barry Dunietz Ph.D. Columbia University, 2000 Professor 300 Williams Hall bdunietz@kent.edu 330-672-8401

We employ and develop electronic structure computational tools and molecular models to investigate complex systems. We are mainly interested in improving understanding of structure-function relationships of molecular systems that are involved in transfer or transport of excitation energy or charge carriers. The investigated systems are analyzed in the context of optoelectronic applications as in photovoltaics and in the context of photosynthesis in natural systems.

Our studies are pursued in collaboration with related synthesis, spectroscopy and device fabrication experimental efforts. In addition we collaborate with theoreticians and computational experts of complimentary expertise to synergize our research program.

Our group activity involves members that are high school, undergraduate, and graduate students, and postgraduate fellows.  We are all engaged in highly collaborative efforts extending both within the group and with external experts.

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.

Publications

• 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.