David N. Beratan

David N. Beratan

R.J. Reynolds Professor of Chemistry

Office Location: 
5311 French Science Center, Durham, NC 27708
Front Office Address: 
Box 90346, Durham, NC 27708-0346
(919) 660-1526


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.  

Education & Training

  • Ph.D., California Institute of Technology 1986

  • B.S., Duke University 1980

Rupakheti, C, Virshup, A, Yang, W, and Beratan, DN. "Strategy to discover diverse optimal molecules in the small molecule universe." Journal of chemical information and modeling 55.3 (March 2015): 529-537. Full Text

Beratan, DN, Liu, C, Migliore, A, Polizzi, NF, Skourtis, SS, Zhang, P, and Zhang, Y. "Charge transfer in dynamical biosystems, or the treachery of (static) images." Accounts of chemical research 48.2 (February 2015): 474-481. (Review) Full Text

Yue, Y, Grusenmeyer, T, Ma, Z, Zhang, P, Schmehl, RH, Beratan, DN, and Rubtsov, IV. "Full-electron ligand-to-ligand charge transfer in a compact Re(I) complex." The journal of physical chemistry. A 118.45 (November 2014): 10407-10415. Full Text

Zhang, Y, Liu, C, Balaeff, A, Skourtis, SS, and Beratan, DN. "Biological charge transfer via flickering resonance." Proceedings of the National Academy of Sciences of the United States of America 111.28 (July 2014): 10049-10054. Full Text

Kuznetsov, AE, and Beratan, DN. "Structural and Electronic Properties of Bare and Capped Cd 33 Se 33 and Cd 33 Te 33 Quantum Dots." The Journal of Physical Chemistry C 118.13 (April 3, 2014): 7094-7109. Full Text

Migliore, A, Polizzi, NF, Therien, MJ, and Beratan, DN. "Biochemistry and theory of proton-coupled electron transfer." Chemical reviews 114.7 (April 2014): 3381-3465. (Review) Full Text

Venkatramani, R, Wierzbinski, E, Waldeck, DH, and Beratan, DN. "Breaking the simple proportionality between molecular conductances and charge transfer rates." Faraday discussions 174 (January 2014): 57-78. Full Text

Yue, Y, Grusenmeyer, T, Ma, Z, Zhang, P, Pham, TT, Mague, JT, Donahue, JP, Schmehl, RH, Beratan, DN, and Rubtsov, IV. "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 117.49 (December 12, 2013): 15903-15916. Full Text

Wang, Y, King, JR, Wu, P, Pelzman, DL, Beratan, DN, and Toone, EJ. "Correction to "Enthalpic Signature of Methonium Desolvation Revealed in a Synthetic Host-Guest System Based on Cucurbit[7]uril"." J Am Chem Soc 135.46 (November 20, 2013): 17650-. Full Text

Bloom, BP, Zhao, L-B, Wang, Y, Waldeck, DH, Liu, R, Zhang, P, and Beratan, DN. "Ligand-Induced Changes in the Characteristic Size-Dependent Electronic Energies of CdSe Nanocrystals." JOURNAL OF PHYSICAL CHEMISTRY C 117.43 (October 31, 2013): 22401-22411. Full Text