Research Interests for David N. Beratan

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.

Keywords:

bioenergetics, Biophysics, Biosensing Techniques, Chemistry, Physical, chemistry, physical and theoretical, Chemistry, Physical and Theoretical, Drug Design, electron transfer theory, Electron Transport, Electronics, Energy Transfer, inverse design, Models, Theoretical, Nanotechnology, Optical Rotation, Oxidation-Reduction, Oxides, Oxidoreductases, Quantum Theory, Semiconductors, Stochastic Processes, theory of chirality, tunneling pathways

Recent Publications

1. Terai, K; Parker, KA; Smith, AJ; Beratan, DN, Hopping mediated transport between finite pools of redox proteins., The Journal of chemical physics, vol. 162 no. 21 (June, 2025), pp. 215103 [doi] [abs]
2. Jin, T; Zhang, Z; He, S; Kaledin, AL; Xu, Z; Liu, Y; Zhang, P; Beratan, DN; Lian, T, Shell Thickness and Heterogeneity Dependence of Triplet Energy Transfer between Core-Shell Quantum Dots and Adsorbed Molecules., Journal of the American Chemical Society, vol. 147 no. 19 (May, 2025), pp. 16282-16292 [doi] [abs]
3. Sun, K; Kang, M; Nuomin, H; Schwartz, G; Beratan, DN; Brown, KR; Kim, J, Quantum simulation of spin-boson models with structured bath., Nature communications, vol. 16 no. 1 (April, 2025), pp. 4042 [doi] [abs]
4. Widel, ZXW; Alatis, JA; Stephenson, RH; Mastrocinque, F; Wilcox, AC; Bullard, G; Olivier, J-H; Bai, Y; Zhang, P; Beratan, DN; Therien, MJ, Fluence-Dependent Photoinduced Charge Transfer Dynamics in Polymer-Wrapped Semiconducting Single-Walled Carbon Nanotubes., Journal of the American Chemical Society, vol. 146 no. 45 (November, 2024), pp. 31169-31176 [doi] [abs]
5. Schultz, JD; Parker, KA; Therien, MJ; Beratan, DN, Efficiency Limits of Energy Conversion by Light-Driven Redox Chains., Journal of the American Chemical Society, vol. 146 no. 47 (November, 2024), pp. 32805-32815 [doi] [abs]