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.
Onuchic, JN, and Beratan, DN. "Adiabaticity criteria for outer-sphere bimolecular electron-transfer reactions." Journal of Physical Chemistry 92.17 (1988): 4817-4820.
Onuchic, JN, and Beratan, DN. "Molecular bridge effects on distant charge tunneling." Journal of the American Chemical Society 109.22 (1987): 6771-6778.
Beratan, DN, Onuchic, JN, and Perry, JW. "Nonlinear susceptibilities of finite conjugated organic polymers." Journal of Physical Chemistry 91.11 (1987): 2696-2698.
Beratan, DN, Onuchic, JN, and Hopfield, JJ. "Electron tunneling through covalent and noncovalent pathways in proteins." The Journal of Chemical Physics 86.8 (1987): 4488-4498.
Beratan, DN. "Electron tunneling through rigid molecular bridges: Bicyclo[2.2.2]octane." Journal of the American Chemical Society 108.15 (1986): 4321-4326.
Onuchic, JN, Beratan, DN, and Hopfield, JJ. "Some aspects of electron-transfer reaction dynamics." Journal of Physical Chemistry 90.16 (1986): 3707-3721.
Beratan, DN, Onuchic, JN, and Hopfield, JJ. "Limiting forms of the tunneling matrix element in the long distance bridge mediated electron transfer problem." The Journal of Chemical Physics 83.10 (1985): 5325-5329.
Beratan, DN, and Hopfield, JJ. "CALCULATION OF ELECTRON TUNNELING MATRIX ELEMENTS IN RIGID SYSTEMS: MIXED-VALENCE DITHIASPIROCYCLOBUTANE MOLECULES." Journal of the American Chemical Society 106.6 (1984): 1584-1594.
Beratan, DN, and Hopfield, JJ. "Failure of the Born-Oppenheimer and Franck-Condon approximations for long distance electron transfer rate calculations." The Journal of Chemical Physics 81.12 (1984): 5753-5759.