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David N. Beratan, R.J. Reynolds Distinguished Professor of Chemistry

 

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.  

Please note: David has left Center for Theoretical & Mathematical Sciences at Duke University; some info here might not be up to date.

Contact Info:
Office Location:  5311 French Science Center, Durham, NC 27708
Office Phone:  (919) 660-1526
Email Address: send me a message
Web Pages:  http://people.chem.duke.edu/~beratan
https://sites.duke.edu/beratanlab/

Teaching (Fall 2025):

  • CHEM 590.01, SPECIAL TOPICS IN CHEMISTRY Synopsis
    Bio Sci 063, MW 10:05 AM-11:20 AM

Education:

Ph.D.California Institute of Technology1986
B.S.Duke University1980

Specialties:

Physical
Theory and Modeling
Biomolecular Structure and Function
Nanoscience and Materials

Research Interests:

Dr. Beratan, R.J. Reynolds Professor of Chemistry, is exploring the molecular mechanisms that enable the function of complex biological machines and molecular materials. Recent advances from his theoretical chemistry research group have elucidated electron tunneling and hopping pathways in proteins and DNA, have helped to define the mechanism of energy transduction in nitrogenase, and have established reliable methods to compute the specific rotation angles of chiral natural products. Additional topics of investigation in Beratan's group include the mechanism of transport in conducting atomic force microscope experiments and the inverse design of new materials. Beratan's group is also exploring new approaches to teach undergraduate physical chemistry.

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

Current Ph.D. Students   (Former Students)
  • Goke Ojewole  
  • Zheng Ma  
  • Chaoren Liu  
  • Chetan Rupakheti  
  • Ruibin Liu  
  • Gary Zhang  
  • Jiaxing Lin  
  • Nicholas Polizzi  
  • Yves Wang  
  • Nan Jiang  

Postdocs Mentored
  • Agostino Migliore (2013/01-present)  
  • Shoresh Shafai (2013/01-present)  
  • David Minh (2011 - 2013)  
  • Julia Contreras-Garcia (2009 - 2011)  
  • Aaron Virshup (2009/12-present)  
  • Aleksey Kuznetsov (2009-2013)  
  • Elizabeth Hatcher (2006-2007)  
  • Christopher Rinderspacher (2007 - 2009)  
  • Ravindra Venkatramani (2006-2012)  
  • Balamurugan Desinghu (2006 - 2010)  
  • Xiangqian Hu (2005-2011)  
  • Alexander Balaeff (2005-2012)  
  • Gerard Zuber (2004 - 2008)  
  • Shahar Keinan (2004 - 2011)  
  • Ilya Balabin (2004 - 2009)  

Recent Publications   (More 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]