David N. Beratan, R.J. Reynolds Professor of Chemistry and Professor of Physics  

David N. Beratan

Office Location: 5311 French Science Center, Durham, NC 27708
Office Phone: (919) 660-1526
Email Address: david.beratan@duke.edu
Web Page: http://people.chem.duke.edu/~beratan

Specialties:
Physical
Theory and Modeling
Biomolecular Structure and Function
Nanoscience and Materials

Education:
Ph.D., California Institute of Technology, 1986
B.S., Duke University, 1980

Research Description: 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.

Teaching (Fall 2022):

  • Chem 190fs.01, Special topics in chemistry Synopsis
    Gross hall 100c, TuTh 05:15 PM-06:30 PM
  • Chem 295.01, Intro to research ind. study Synopsis
    French sci 4233, M 07:00 PM-08:15 PM

Recent Publications   (More Publications)

  1. Peterson, EJ; Rawson, J; Beratan, DN; Zhang, P; Therien, MJ, Regulating Singlet-Triplet Energy Gaps through Substituent-Driven Modulation of the Exchange and Coulomb Interactions., Journal of the American Chemical Society, vol. 144 no. 34 (August, 2022), pp. 15457-15461 [doi]  [abs].
  2. Parker, KA; Schultz, JD; Singh, N; Wasielewski, MR; Beratan, DN, Mapping Simulated Two-Dimensional Spectra to Molecular Models Using Machine Learning., The Journal of Physical Chemistry Letters, vol. 13 no. 32 (August, 2022), pp. 7454-7461 [doi]  [abs].
  3. Shen, W; Teo, RD; Beratan, DN; Warren, JJ, Cofactor Dynamics Couples the Protein Surface to the Heme in Cytochrome c, Facilitating Electron Transfer., Journal of Physical Chemistry B, vol. 126 no. 19 (May, 2022), pp. 3522-3529 [doi]  [abs].
  4. Roy, PP; Kundu, S; Valdiviezo, J; Bullard, G; Fletcher, JT; Liu, R; Yang, S-J; Zhang, P; Beratan, DN; Therien, MJ; Makri, N; Fleming, GR, Synthetic Control of Exciton Dynamics in Bioinspired Cofacial Porphyrin Dimers., Journal of the American Chemical Society, vol. 144 no. 14 (April, 2022), pp. 6298-6310 [doi]  [abs].
  5. Liu, KT; Beratan, DN; Zhang, P, Improving the efficiency of open-quantum-system simulations using matrix product states in the interaction picture, Physical Review A, vol. 105 no. 3 (March, 2022) [doi]  [abs].

Highlight:
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.  

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)  
  • Christopher Rinderspacher (2007 - 2009)  
  • Elizabeth Hatcher (2006-2007)  
  • Balamurugan Desinghu (2006 - 2010)  
  • Ravindra Venkatramani (2006-2012)  
  • Xiangqian Hu (2005-2011)  
  • Alexander Balaeff (2005-2012)  
  • Gerard Zuber (2004 - 2008)  
  • Shahar Keinan (2004 - 2011)  
  • Ilya Balabin (2004 - 2009)