Research Interests for David N. Beratan

Research Interests:

Dr. Beratan is developing theoretical approaches to understand the function of complex molecular and macromolecular systems, including: the molecular underpinnings of energy harvesting and charge transport in biology; the mechanism of solar energy capture and conversion in man-made structures; the nature of charge conductivity in naturally occurring nucleic acids and in synthetic constructs, including the photochemical repair of damaged DNA in extremophiles; CH bond activation by copper oxygenase enzymes; the flow of charge in bacterial appendages on the micrometer length scale; the theoretical foundations for inverse molecular design - the property driven discovery of chemical structures with optimal properties; the exploitation of molecular diversity in the mapping of molecular and materials "space"; the use of infra-red excitation to manipulate electron transport through molecules; the optical signatures of molecular chirality and the influence of chirality on charge transport. Prof. Beratan is affiliated with the Departments of Chemistry, Biochemistry, Physics, as well as Duke's programs in Computational Biology and Bioinformatics, Structural Biology and Biophysics, Nanosciences, and Phononics.

electron transfer theory, tunneling pathways, theory of chirality, bioenergetics, inverse design
Recent Publications
  1. Y. Yue, T.A. Grusenmeyer, Z. Ma, P. Zhang, T.T. Pham, J.T. Mague, J.P. Donahue, R.H. Schmehl, D.N. Beratan and I.V. Rubtsov, Evaluating the extent of intramolecular charge transfer in the excited states of rhenium(I) donor-acceptor complexes with time-resolved vibrational spectroscopy, J. Phys. Chem. B (Accepted, 2013) [doi]
  2. B.P. Bloom, J-B. Zhao, Y. Wang, D.H. Waldeck, R. Liu, P. Zhang, and D.N. Beratan, Ligand-induced changes in the characteristic size-dependent electronic energies of CdSe nanocrystals, J. Phys Chem. C (Accepted, 2013) [doi]
  3. J. Lin, X. Hu, P. Zhang, A. Van Rynbach, D.N. Beratan, C. Kent, B. Mehl, J. Papanikolas, T.J. Meyer, Thomas; W. Lin, S.S. Skourtis, M. Constantinou, Ligand-induced changes in the characteristic size-dependent electronic energies of CdSe nanocrystals, J. Phys Chem. C (Accepted, 2013) [doi]
  4. Virshup, J. Contreras-Garcia, P. Wipf, W. Yang, and D.N. Beratan, Stochastic voyages into uncharted chemical space produce a representative library of all possible drug-like compounds, J. Am. Chem. Soc. no. 135 (2013), pp. 7296-7303
  5. E. Wierzbinski, R. Venkatramani, K. Davis, S. Bezer, J. Kong, Y. Xing, E. Borguet, C. Achim, D.N. Beratan, D.H. Waldeck, The single molecule conductance and electrochemical electron transfer rate are related by a power law, ACS Nano no. 7 (2013), pp. 5391-5401