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

We employ and develop computational quantum chemistry methods to investigate the electronic properties of complex molecular systems. A central goal of our research is to understand how molecular structure and environment control the transfer and transport of electronic excitation energy and charge. These processes are important in areas ranging from solar-energy conversion and molecular optoelectronics to natural and artificial photosynthetic systems.

Our research uses state-of-the-art electronic structure methods, particularly density functional theory (DFT), together with molecular modeling and computational analysis. Undergraduate researchers can become involved in computational studies of molecular structure, excited states, charge and energy transfer, and the effects of molecular environments on electronic properties. Projects may involve running electronic structure calculations, analyzing molecular and electronic-structure data, and developing computational needs.

Our work is highly collaborative. We interact with experimental groups working in molecular synthesis, spectroscopy, and related areas, as well as with theoretical and computational researchers who bring complementary expertise. Undergraduate students work alongside graduate students, postdoctoral researchers, and other members of the group and can participate directly in these collaborative research efforts.

Our research is supported by external funding agencies. Further information about current projects and opportunities is available through our or by contacting us directly.

Select Recent Publications

• Charge Transport in Solvated Donor–Acceptor Functionalized Peptoids: Molecular Dynamics and Rate Theory. Z. Huang, B. S. Harris, S. T. Bakenhaster, R. Khatri, M. S. Cheung, B. D. Dunietz, M. D. Baer, and E. Geva, J. Chem. Theory Comput. 22 (2026), 7897–7912. 
• Energy Decomposition Analysis of Excited States Based on Time-Dependent Density Functional Theory Calculations Employing a Dielectric-Screened Range-Separated Hybrid Functional. R. Khatri and B. D. Dunietz, J. Chem. Theory Comput. 21 (2025), 10281–10292. 
• Accurate Singlet–Triplet Excited States Energy Gap Can Be Mastered by Time-Dependent Density Functional Theory Calculations Based on a Dielectric-Screened Range-Separated Hybrid Functional. R. Khatri and B. D. Dunietz, J. Phys. Chem. C 129 (2025), 436–446. 
• Anisotropic Dielectric Screened Range-Separated Hybrid Density Functional Theory Calculations of Charge Transfer States across an Anthracene–TCNQ Donor–Acceptor Interface. C. Chakravarty, M. A. C. Saller, H. Aksu, and B. D. Dunietz, J. Chem. Theory Comput. 20 (2024), 10751–10763.
• Antioxidative Triplet Excitation Energy Transfer in Bacterial Reaction Center Using a Screened Range Separated Hybrid Functional. K. Begam, H. Aksu, and B. D. Dunietz, J. Phys. Chem. B 128 (2024), 4315–4324.