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

Lin, J, Hu, X, Zhang, P, Van Rynbach, A, Beratan, DN, Kent, CA, Mehl, BP, Papanikolas, JM, Meyer, TJ, Lin, W, Skourtis, SS, and Constantinou, M. "Triplet Excitation Energy Dynamics in Metal-Organic Frameworks." JOURNAL OF PHYSICAL CHEMISTRY C 117.43 (October 31, 2013): 22250-22259. Full Text

Jiang, N, Kuznetsov, A, Nocek, JM, Hoffman, BM, Crane, BR, Hu, X, and Beratan, DN. "Distance-independent charge recombination kinetics in cytochrome c-cytochrome c peroxidase complexes: compensating changes in the electronic coupling and reorganization energies." J Phys Chem B 117.31 (August 8, 2013): 9129-9141. Full Text

Wierzbinski, E, Venkatramani, R, Davis, KL, Bezer, S, Kong, J, Xing, Y, Borguet, E, Achim, C, Beratan, DN, and Waldeck, DH. "The single-molecule conductance and electrochemical electron-transfer rate are related by a power law." ACS Nano 7.6 (June 25, 2013): 5391-5401. Full Text

Virshup, AM, Contreras-García, J, Wipf, P, Yang, W, and Beratan, DN. "Stochastic voyages into uncharted chemical space produce a representative library of all possible drug-like compounds." J Am Chem Soc 135.19 (May 15, 2013): 7296-7303. Full Text

Wang, Y, King, JR, Wu, P, Pelzman, DL, Beratan, DN, and Toone, EJ. "Enthalpic signature of methonium desolvation revealed in a synthetic host-guest system based on cucurbit[7]uril." J Am Chem Soc 135.16 (April 24, 2013): 6084-6091. Full Text

De Vleeschouwer, F, Yang, W, Beratan, DN, Geerlings, P, and De Proft, F. "Inverse design of molecules with optimal reactivity properties: acidity of 2-naphthol derivatives." Phys Chem Chem Phys 14.46 (December 14, 2012): 16002-16013. Full Text

Beratan, DN, and Onuchic, JN. "Redox redux." Phys Chem Chem Phys 14.40 (October 28, 2012): 13728-. Full Text

Keinan, S, Nocek, JM, Hoffman, BM, and Beratan, DN. "Interfacial hydration, dynamics and electron transfer: multi-scale ET modeling of the transient [myoglobin, cytochrome b5] complex." Phys Chem Chem Phys 14.40 (October 28, 2012): 13881-13889. Full Text

Wierzbinski, E, de Leon, A, Yin, X, Balaeff, A, Davis, KL, Rapireddy, S, Venkatramani, R, Keinan, S, Ly, DH, Madrid, M, Beratan, DN, Achim, C, and Waldeck, DH. "Correction to effect of backbone flexibility on charge transfer rates in Peptide nucleic Acid duplexes." J Am Chem Soc 134.31 (August 8, 2012): 13141-. Full Text

Wierzbinski, E, de Leon, A, Yin, X, Balaeff, A, Davis, KL, Rapireddy, S, Venkatramani, R, Keinan, S, Ly, DH, Madrid, M, Beratan, DN, Achim, C, and Waldeck, DH. "Effect of backbone flexibility on charge transfer rates in peptide nucleic acid duplexes." J Am Chem Soc 134.22 (June 6, 2012): 9335-9342. Full Text