David N. Beratan
R.J. Reynolds Professor of Chemistry
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.
Balabin, IA, Hu, X, and Beratan, DN. "Exploring biological electron transfer pathway dynamics with the Pathways plugin for VMD." J Comput Chem 33.8 (March 30, 2012): 906-910. Full Text
Polizzi, NF, Skourtis, SS, and Beratan, DN. "Physical constraints on charge transport through bacterial nanowires." Faraday Discuss 155 (2012): 43-62.
Lim, E, Kuznetsov, AE, and Beratan, DN. "Effects of S-containing ligands on the structure and electronic properties of Cd nSe n/Cd nTe n nanoparticles (n = 3, 4, 6, and 9)." Chemical Physics 407 (2012): 97-109. Full Text
Jiang, N, Zuber, G, Keinan, S, Nayak, A, Yang, W, Therien, MJ, and Beratan, DN. "Design of coupled porphyrin chromophores with unusually large hyperpolarizabilities." Journal of Physical Chemistry C 116.17 (2012): 9724-9733. Full Text
Kuznetsov, AE, Balamurugan, D, Skourtis, SS, and Beratan, DN. "Structural and electronic properties of bare and capped Cd nSe n/Cd nTe n Nanoparticles (n = 6, 9)." Journal of Physical Chemistry C 116.12 (2012): 6817-6830. Full Text
Balaeff, A, Craig, SL, and Beratan, DN. "B-DNA to zip-DNA: simulating a DNA transition to a novel structure with enhanced charge-transport characteristics." J Phys Chem A 115.34 (September 1, 2011): 9377-9391. Full Text
Susumu, K, Fisher, JAN, Zheng, J, Beratan, DN, Yodh, AG, and Therien, MJ. "Two-photon absorption properties of proquinoidal D-A-D and A-D-A quadrupolar chromophores." J Phys Chem A 115.22 (June 9, 2011): 5525-5539. Full Text
Carias, H, Beratan, DN, and Skourtis, SS. "Floquet analysis for vibronically modulated electron tunneling." J Phys Chem B 115.18 (May 12, 2011): 5510-5518. Full Text
Venkatramani, R, Keinan, S, Balaeff, A, and Beratan, DN. "Nucleic Acid Charge Transfer: Black, White and Gray." Coord Chem Rev 255.7-8 (April 1, 2011): 635-648. Full Text
Contreras-García, J, Johnson, ER, Keinan, S, Chaudret, R, Piquemal, J-P, Beratan, DN, and Yang, W. "NCIPLOT: a program for plotting non-covalent interaction regions." J Chem Theory Comput 7.3 (March 8, 2011): 625-632. Full Text