Scholars@Duke

• Background
• 

  Education, Training, & Certifications

  • Postdoctoral Associate, Harvard Smithsonian Center For Astrophysics, Harvard University 2005 - 2011
  • Ph.D., Emory University 2005
  • M.S., Peking University (China) 1999
  • B.S., Zhengzhou University (China) 1996
• 

  Duke Appointment History

  • Assistant Research Professor in the Department of Chemistry, Chemistry, Trinity College of Arts & Sciences 2011 - 2018
• Research
• 

  Selected Grants

  • Mapping of Electron Tunneling Pathways in Proteins awarded by National Institutes of Health 1993 - 2023
  • Electron Bifurcation Theory awarded by Department of Energy 2020 - 2023
  • Collaborative Research: Infra-Red Control of Electron Transfer Mechanisms awarded by  National Science Foundation 2007 - 2023
  • Biological Electron Transfer and Catalysis (BETCy) awarded by Montana State University 2016 - 2018
  • Conductive DNA Systems and Molecular Devices awarded by Northwestern University 2011 - 2016
• Publications & Artistic Works
• 

  Selected Publications

  • Academic Articles

    • Yuly, J. L., P. Zhang, and D. N. Beratan. “Energy transduction by reversible electron bifurcation (Accepted).” Current Opinion in Electrochemistry 29 (October 1, 2021). https://doi.org/10.1016/j.coelec.2021.100767.
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    • Ru, Xuyan, Brian R. Crane, Peng Zhang, and David N. Beratan. “Why Do Most Aromatics Fail to Support Hole Hopping in the Cytochrome c Peroxidase-Cytochrome c Complex?” The Journal of Physical Chemistry. B 125, no. 28 (July 8, 2021): 7763–73. https://doi.org/10.1021/acs.jpcb.1c05064.
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    • Yuly, J. L., P. Zhang, X. Ru, K. Terai, N. Singh, and D. N. Beratan. “Efficient and reversible electron bifurcation with either normal or inverted potentials at the bifurcating cofactor.” Chem 7, no. 7 (July 8, 2021): 1870–86. https://doi.org/10.1016/j.chempr.2021.03.016.
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    • Valdiviezo, Jesús, Caleb Clever, Edward Beall, Alexander Pearse, Yookyung Bae, Peng Zhang, Catalina Achim, David N. Beratan, and David H. Waldeck. “Delocalization-Assisted Transport through Nucleic Acids in Molecular Junctions.” Biochemistry 60, no. 17 (May 2021): 1368–78. https://doi.org/10.1021/acs.biochem.1c00072.
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    • Nandi, Apurba, Peng Zhang, Jun Chen, Hua Guo, and Joel M. Bowman. “Quasiclassical simulations based on cluster models reveal vibration-facilitated roaming in the isomerization of CO adsorbed on NaCl.” Nature Chemistry 13, no. 3 (March 2021): 249–54. https://doi.org/10.1038/s41557-020-00612-y.
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    • Bancroft, Laura, Jinyuan Zhang, Samantha M. Harvey, Matthew D. Krzyaniak, Peng Zhang, Richard D. Schaller, David N. Beratan, Ryan M. Young, and Michael R. Wasielewski. “Charge Transfer and Spin Dynamics in a Zinc Porphyrin Donor Covalently Linked to One or Two Naphthalenediimide Acceptors.” The Journal of Physical Chemistry. A 125, no. 3 (January 15, 2021): 825–34. https://doi.org/10.1021/acs.jpca.0c10471.
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    • Bai, S., P. Zhang, and D. N. Beratan. “Predicting Dexter Energy Transfer Interactions from Molecular Orbital Overlaps.” Journal of Physical Chemistry C 124, no. 35 (September 3, 2020): 18956–60. https://doi.org/10.1021/acs.jpcc.0c06694.
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    • Yuly, J. L., P. Zhang, C. E. Lubner, J. W. Peters, and D. N. Beratan. “Universal free-energy landscape produces efficient and reversible electron bifurcation.” Proceedings of the National Academy of Sciences of the United States of America 117, no. 35 (September 2020): 21045–51. https://doi.org/10.1073/pnas.2010815117.
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    • Jiang, Ting, Yusong Bai, Peng Zhang, Qiwei Han, David B. Mitzi, and Michael J. Therien. “Electronic structure and photophysics of a supermolecular iron complex having a long MLCT-state lifetime and panchromatic absorption.” Proceedings of the National Academy of Sciences of the United States of America 117, no. 34 (August 11, 2020): 20430–37. https://doi.org/10.1073/pnas.2009996117.
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    • Viere, Erin J., Wei Qi, Ian N. Stanton, Peng Zhang, and Michael J. Therien. “Driving high quantum yield NIR emission through proquinoidal linkage motifs in conjugated supermolecular arrays.” Chemical Science 11, no. 31 (August 5, 2020): 8095–8104. https://doi.org/10.1039/d0sc03446k.
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    • Xiang, Limin, Peng Zhang, Chaoren Liu, Xin He, Haipeng B. Li, Yueqi Li, Zixiao Wang, et al. “Conductance and configuration of molecular gold-water-gold junctions under electric fields.” Matter 3, no. 1 (July 2020): 166–79. https://doi.org/10.1016/j.matt.2020.03.023.
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    • Li, Xiao, Jesús Valdiviezo, Susannah D. Banziger, Peng Zhang, Tong Ren, David N. Beratan, and Igor V. Rubtsov. “Symmetry controlled photo-selection and charge separation in butadiyne-bridged donor-bridge-acceptor compounds.” Physical Chemistry Chemical Physics : Pccp 22, no. 17 (May 2020): 9664–76. https://doi.org/10.1039/d0cp01235a.
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    • Tong, Jing, Peng Zhang, Lei Zhang, Dongwei Zhang, David N. Beratan, Haifeng Song, Yi Wang, and Tie Li. “A Robust Bioderived Wavelength-Specific Photosensor Based on BLUF Proteins.” Sensors and Actuators. B, Chemical 310 (May 2020). https://doi.org/10.1016/j.snb.2020.127838.
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    • Jin, Ye, Xuyan Ru, Neil Qiang Su, Yuncai Mei, David N. Beratan, Peng Zhang, and Weitao Yang. “Revisiting the Hole Size in Double Helical DNA with Localized Orbital Scaling Corrections.” The Journal of Physical Chemistry. B 124, no. 16 (April 13, 2020): 3428–35. https://doi.org/10.1021/acs.jpcb.0c03112.
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    • Yang, B., P. Zhang, C. Qu, P. C. Stancil, J. M. Bowman, N. Balakrishnan, and R. C. Forrey. “Full-dimensional quantum dynamics of SO(X³Σ^-) in collision with H2.” Chemical Physics 532 (April 1, 2020). https://doi.org/10.1016/j.chemphys.2020.110695.
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    • Kang, Youn K., Peng Zhang, Igor V. Rubtsov, Jieru Zheng, George Bullard, David N. Beratan, and Michael J. Therien. “Orientational Dependence of Cofacial Porphyrin-Quinone Electronic Interactions within the Strong Coupling Regime.” The Journal of Physical Chemistry. B 123, no. 49 (December 2, 2019): 10456–62. https://doi.org/10.1021/acs.jpcb.9b07627.
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    • Banziger, Susannah D., Xiao Li, Jesús Valdiviezo, Matthias Zeller, Peng Zhang, David N. Beratan, Igor V. Rubtsov, and Tong Ren. “Unsymmetrical Bis-Alkynyl Complexes Based on Co(III)(cyclam): Synthesis, Ultrafast Charge Separation, and Analysis.” Inorganic Chemistry 58, no. 22 (November 7, 2019): 15487–97. https://doi.org/10.1021/acs.inorgchem.9b02557.
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    • Yuly, Jonathon L., Carolyn E. Lubner, Peng Zhang, David N. Beratan, and John W. Peters. “Electron bifurcation: progress and grand challenges.” Chemical Communications (Cambridge, England) 55, no. 79 (October 2019): 11823–32. https://doi.org/10.1039/c9cc05611d.
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    • Bai, Shuming, Peng Zhang, Panayiotis Antoniou, Spiros S. Skourtis, and David N. Beratan. “Quantum interferences among Dexter energy transfer pathways.” Faraday Discussions 216, no. 0 (July 2019): 301–18. https://doi.org/10.1039/c9fd00007k.
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    • Ru, Xuyan, Peng Zhang, and David N. Beratan. “Assessing Possible Mechanisms of Micrometer-Scale Electron Transfer in Heme-Free Geobacter sulfurreducens Pili.” The Journal of Physical Chemistry. B 123, no. 24 (June 10, 2019): 5035–47. https://doi.org/10.1021/acs.jpcb.9b01086.
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    • Peters, John W., David N. Beratan, Brian Bothner, R Brian Dyer, Caroline S. Harwood, Zachariah M. Heiden, Russ Hille, et al. “A new era for electron bifurcation.” Current Opinion in Chemical Biology 47 (December 2018): 32–38. https://doi.org/10.1016/j.cbpa.2018.07.026.
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    • Yang, Benhui, P. Zhang, C. Qu, P. C. Stancil, J. M. Bowman, N. Balakrishnan, and R. C. Forrey. “Inelastic vibrational dynamics of CS in collision with H₂ using a full-dimensional potential energy surface.” Physical Chemistry Chemical Physics : Pccp 20, no. 45 (November 2018): 28425–34. https://doi.org/10.1039/c8cp05819a.
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    • Bloom, Brian P., Ruibin Liu, Peng Zhang, Supriya Ghosh, Ron Naaman, David N. Beratan, and David H. Waldeck. “Directing Charge Transfer in Quantum Dot Assemblies.” Accounts of Chemical Research 51, no. 10 (October 5, 2018): 2565–73. https://doi.org/10.1021/acs.accounts.8b00355.
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    • Ma, Zheng, Panayiotis Antoniou, Peng Zhang, Spiros S. Skourtis, and David N. Beratan. “A Nonequilibrium Molecular Dynamics Study of Infrared Perturbed Electron Transfer.” Journal of Chemical Theory and Computation 14, no. 9 (September 2018): 4818–32. https://doi.org/10.1021/acs.jctc.8b00001.
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    • Ma, Zheng, Zhiwei Lin, Candace M. Lawrence, Igor V. Rubtsov, Panayiotis Antoniou, Spiros S. Skourtis, Peng Zhang, and David N. Beratan. “How can infra-red excitation both accelerate and slow charge transfer in the same molecule?” Chemical Science 9, no. 30 (August 2018): 6395–6405. https://doi.org/10.1039/c8sc00092a.
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    • Sha, Ruojie, Limin Xiang, Chaoren Liu, Alexander Balaeff, Yuqi Zhang, Peng Zhang, Yueqi Li, David N. Beratan, Nongjian Tao, and Nadrian C. Seeman. “Charge splitters and charge transport junctions based on guanine quadruplexes.” Nature Nanotechnology 13, no. 4 (April 2018): 316–21. https://doi.org/10.1038/s41565-018-0070-x.
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    • Liu, R., B. P. Bloom, D. H. Waldeck, P. Zhang, and D. N. Beratan. “Improving Solar Cell Performance Using Quantum Dot Triad Charge-Separation Engines.” Journal of Physical Chemistry C 122, no. 11 (March 22, 2018): 5924–34. https://doi.org/10.1021/acs.jpcc.8b00010.
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    • Yang, Benhui, P. Zhang, Chen Qu, X. H. Wang, P. C. Stancil, J. M. Bowman, N. Balakrishnan, B. M. McLaughlin, and R. C. Forrey. “Full-Dimensional Quantum Dynamics of SiO in Collision with H2.” The Journal of Physical Chemistry. A 122, no. 6 (February 6, 2018): 1511–20. https://doi.org/10.1021/acs.jpca.7b09762.
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    • Zhang, Peng, Jonathon L. Yuly, Carolyn E. Lubner, David W. Mulder, Paul W. King, John W. Peters, and David N. Beratan. “Electron Bifurcation: Thermodynamics and Kinetics of Two-Electron Brokering in Biological Redox Chemistry.” Accounts of Chemical Research 50, no. 9 (September 6, 2017): 2410–17. https://doi.org/10.1021/acs.accounts.7b00327.
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    • Bai, Yusong, Jeff Rawson, Sean A. Roget, Jean-Hubert Olivier, Jiaxing Lin, Peng Zhang, David N. Beratan, and Michael J. Therien. “Controlling the excited-state dynamics of low band gap, near-infrared absorbers via proquinoidal unit electronic structural modulation.” Chemical Science 8, no. 9 (September 2017): 5889–5901. https://doi.org/10.1039/c7sc02150j.
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    • Liu, R., B. P. Bloom, D. H. Waldeck, P. Zhang, and D. N. Beratan. “Controlling the Electron-Transfer Kinetics of Quantum-Dot Assemblies.” Journal of Physical Chemistry C 121, no. 27 (July 13, 2017): 14401–12. https://doi.org/10.1021/acs.jpcc.7b02261.
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    • Beall, Edward, Selma Ulku, Chaoren Liu, Emil Wierzbinski, Yuqi Zhang, Yookyung Bae, Peng Zhang, Catalina Achim, David N. Beratan, and David H. Waldeck. “Effects of the Backbone and Chemical Linker on the Molecular Conductance of Nucleic Acid Duplexes.” Journal of the American Chemical Society 139, no. 19 (May 4, 2017): 6726–35. https://doi.org/10.1021/jacs.7b02260.
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    • Liu, Chaoren, Limin Xiang, Yuqi Zhang, Peng Zhang, David N. Beratan, Yueqi Li, and Nongjian Tao. “Engineering nanometre-scale coherence in soft matter.” Nature Chemistry 8, no. 10 (October 2016): 941–45. https://doi.org/10.1038/nchem.2545.
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    • Zhang, Y., W. B. Zhang, C. Liu, P. Zhang, A. Balaeff, and D. N. Beratan. “DNA charge transport: Moving beyond 1D.” Surface Science 652 (October 1, 2016): 33–38. https://doi.org/10.1016/j.susc.2016.03.011.
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    • Yang, Benhui, N. Balakrishnan, P. Zhang, X. Wang, J. M. Bowman, R. C. Forrey, and P. C. Stancil. “Full-dimensional quantum dynamics of CO in collision with H2.” The Journal of Chemical Physics 145, no. 3 (July 2016): 034308. https://doi.org/10.1063/1.4958951.
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    • Liu, Chaoren, David N. Beratan, and Peng Zhang. “Coarse-Grained Theory of Biological Charge Transfer with Spatially and Temporally Correlated Noise.” The Journal of Physical Chemistry. B 120, no. 15 (April 8, 2016): 3624–33. https://doi.org/10.1021/acs.jpcb.6b01018.
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    • Rupakheti, Chetan, Rachael Al-Saadon, Yuqi Zhang, Aaron M. Virshup, Peng Zhang, Weitao Yang, and David N. Beratan. “Diverse Optimal Molecular Libraries for Organic Light-Emitting Diodes.” Journal of Chemical Theory and Computation 12, no. 4 (April 2016): 1942–52. https://doi.org/10.1021/acs.jctc.5b00829.
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    • Yue, Yuankai, Tod Grusenmeyer, Zheng Ma, Peng Zhang, Russell H. Schmehl, David N. Beratan, and Igor V. Rubtsov. “Correction to Full Electron Ligand-to-Ligand Charge Transfer in a Compact Rhenium(I) Complex.” The Journal of Physical Chemistry. A 120, no. 3 (January 13, 2016): 473. https://doi.org/10.1021/acs.jpca.6b00093.
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    • Yue, Yuankai, Tod Grusenmeyer, Zheng Ma, Peng Zhang, Tri Tat Pham, Joel T. Mague, James P. Donahue, Russell H. Schmehl, David N. Beratan, and Igor V. Rubtsov. “Correction to "Evaluating the Extent of Intramolecular Charge Transfer in the Excited States of Rhenium(I) Donor-Acceptor Complexes with Time-Resolved Vibrational Spectroscopy".” The Journal of Physical Chemistry. B 120, no. 3 (January 13, 2016): 596. https://doi.org/10.1021/acs.jpcb.5b12238.
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    • Yue, Yuankai, Tod Grusenmeyer, Zheng Ma, Peng Zhang, Russell H. Schmehl, David N. Beratan, and Igor V. Rubtsov. “Correction: Electron transfer rate modulation in a compact Re(i) donor-acceptor complex.” Dalton Transactions (Cambridge, England : 2003) 45, no. 2 (January 2016): 842. https://doi.org/10.1039/c5dt90221e.
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    • Antoniou, P., Z. Ma, P. Zhang, D. N. Beratan, and S. S. Skourtis. “Vibrational control of electron-transfer reactions: a feasibility study for the fast coherent transfer regime.” Physical Chemistry Chemical Physics : Pccp 17, no. 46 (December 2015): 30854–66. https://doi.org/10.1039/c5cp00610d.
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    • Lin, Jiaxing, D. Balamurugan, Peng Zhang, Spiros S. Skourtis, and David N. Beratan. “Two-Electron Transfer Pathways.” The Journal of Physical Chemistry. B 119, no. 24 (June 2015): 7589–97. https://doi.org/10.1021/jp511429z.
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    • Yue, Yuankai, Tod Grusenmeyer, Zheng Ma, Peng Zhang, Russell H. Schmehl, David N. Beratan, and Igor V. Rubtsov. “Electron transfer rate modulation in a compact Re(I) donor-acceptor complex.” Dalton Transactions (Cambridge, England : 2003) 44, no. 18 (May 2015): 8609–16. https://doi.org/10.1039/c4dt02145b.
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    • Beratan, David N., Chaoren Liu, Agostino Migliore, Nicholas F. Polizzi, Spiros S. Skourtis, Peng Zhang, and Yuqi Zhang. “Charge transfer in dynamical biosystems, or the treachery of (static) images.” Accounts of Chemical Research 48, no. 2 (February 2015): 474–81. https://doi.org/10.1021/ar500271d.
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    • Yang, Benhui, P. Zhang, X. Wang, P. C. Stancil, J. M. Bowman, N. Balakrishnan, and R. C. Forrey. “Quantum dynamics of CO-H₂ in full dimensionality.” Nature Communications 6 (January 2015): 6629. https://doi.org/10.1038/ncomms7629.
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    • Zhang, Du, Degao Peng, Peng Zhang, and Weitao Yang. “Analytic gradients, geometry optimization and excited state potential energy surfaces from the particle-particle random phase approximation.” Physical Chemistry Chemical Physics : Pccp 17, no. 2 (January 2015): 1025–38. https://doi.org/10.1039/c4cp04109g.
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    • Peng, Degao, Yang Yang, Peng Zhang, and Weitao Yang. “Restricted second random phase approximations and Tamm-Dancoff approximations for electronic excitation energy calculations.” The Journal of Chemical Physics 141, no. 21 (December 2014): 214102. https://doi.org/10.1063/1.4901716.
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    • Yue, Yuankai, Tod Grusenmeyer, Zheng Ma, Peng Zhang, Russell H. Schmehl, David N. Beratan, and Igor V. Rubtsov. “Full-electron ligand-to-ligand charge transfer in a compact Re(I) complex.” The Journal of Physical Chemistry. A 118, no. 45 (November 2014): 10407–15. https://doi.org/10.1021/jp5039877.
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    • Yue, Yuankai, Tod Grusenmeyer, Zheng Ma, Peng Zhang, Tri Tat Pham, Joel T. Mague, James P. Donahue, Russell H. Schmehl, David N. Beratan, and Igor V. Rubtsov. “Evaluating the extent of intramolecular charge transfer in the excited states of rhenium(I) donor-acceptor complexes with time-resolved vibrational spectroscopy.” The Journal of Physical Chemistry. B 117, no. 49 (December 2013): 15903–16. https://doi.org/10.1021/jp409628e.
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    • Bloom, B. P., L. B. Zhao, Y. Wang, D. H. Waldeck, R. Liu, P. Zhang, and D. N. Beratan. “Ligand-induced changes in the characteristic size-dependent electronic energies of CdSe nanocrystals.” Journal of Physical Chemistry C 117, no. 43 (October 31, 2013): 22401–11. https://doi.org/10.1021/jp403164w.
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    • Lin, J., X. Hu, P. Zhang, A. Van Rynbach, D. N. Beratan, C. A. Kent, B. P. Mehl, et al. “Triplet excitation energy dynamics in metal-organic frameworks.” Journal of Physical Chemistry C 117, no. 43 (October 31, 2013): 22250–59. https://doi.org/10.1021/jp401515r.
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    • Gacesa, M., P. Zhang, and V. Kharchenko. “Non-thermal escape of molecular hydrogen from Mars.” Geophysical Research Letters 39, no. 10 (May 28, 2012). https://doi.org/10.1029/2012GL050904.
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    • Loreau, Jérôme, Peng Zhang, and Alexander Dalgarno. “Scattering of nitrogen molecules by silver atoms.” The Journal of Chemical Physics 136, no. 16 (April 2012): 164305. https://doi.org/10.1063/1.3703518.
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    • Lewkow, N. R., V. Kharchenko, and P. Zhang. “Energy relaxation of helium atoms in astrophysical gases.” Astrophysical Journal 756, no. 1 (January 1, 2012). https://doi.org/10.1088/0004-637X/756/1/57.
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    • Brahms, N., T. V. Tscherbul, P. Zhang, J. Kłos, R. C. Forrey, Y. S. Au, H. R. Sadeghpour, A. Dalgarno, J. M. Doyle, and T. G. Walker. “Formation and dynamics of van der Waals molecules in buffer-gas traps.” Physical Chemistry Chemical Physics 13, no. 42 (November 14, 2011): 19125–41. https://doi.org/10.1039/c1cp21317b.
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    • Zhang, P., A. Dalgarno, R. Côté, and E. Bodo. “Charge exchange in collisions of beryllium with its ion.” Physical Chemistry Chemical Physics 13, no. 42 (November 14, 2011): 19026–35. https://doi.org/10.1039/c1cp21494b.
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    • Loreau, J., P. Zhang, and A. Dalgarno. “Elastic scattering and rotational excitation of nitrogen molecules by sodium atoms.” Journal of Chemical Physics 135, no. 17 (November 7, 2011). https://doi.org/10.1063/1.3653983.
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    • Bovino, S., P. Zhang, V. Kharchenko, and A. Dalgarno. “Relaxation of energetic S(¹D) atoms in Xe gas: Comparison of ab initio calculations with experimental data.” Journal of Chemical Physics 135, no. 2 (July 14, 2011). https://doi.org/10.1063/1.3600352.
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    • Tscherbul, T. V., P. Zhang, H. R. Sadeghpour, and A. Dalgarno. “Anisotropic hyperfine interactions limit the efficiency of spin-exchange optical pumping of He3 nuclei.” Physical Review Letters 107, no. 2 (July 8, 2011). https://doi.org/10.1103/PhysRevLett.107.023204.
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    • Bovino, S., P. Zhang, F. A. Gianturco, A. Dalgarno, and V. Kharchenko. “Energy transfer in O collisions with He isotopes and Helium escape from Mars.” Geophysical Research Letters 38, no. 2 (January 1, 2011). https://doi.org/10.1029/2010GL045763.
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    • Zhang, P., H. R. Sadeghpour, and A. Dalgarno. “Structure and spectroscopy of ground and excited states of LiYb.” Journal of Chemical Physics 133, no. 4 (July 28, 2010). https://doi.org/10.1063/1.3462245.
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    • Brahms, N., T. V. Tscherbul, P. Zhang, J. Kłos, H. R. Sadeghpour, A. Dalgarno, J. M. Doyle, and T. G. Walker. “Erratum: Formation of van der waals molecules in buffer-gas-cooled magnetic traps (Physical Review Letters (2010) 105 (033001)).” Physical Review Letters 105, no. 5 (July 26, 2010). https://doi.org/10.1103/PhysRevLett.105.059901.
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    • Brahms, N., T. V. Tscherbul, P. Zhang, J. Kłos, H. R. Sadeghpour, A. Dalgarno, J. M. Doyle, and T. G. Walker. “Formation of Van der Waals molecules in buffer-gas-cooled magnetic traps.” Physical Review Letters 105, no. 3 (July 16, 2010). https://doi.org/10.1103/PhysRevLett.105.033001.
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    • Zhang, P., E. Bodo, and A. Dalgarno. “Near resonance charge exchange in ion-atom collisions of lithium isotopes.” Journal of Physical Chemistry A 113, no. 52 (December 31, 2009): 15085–91. https://doi.org/10.1021/jp905184a.
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    • Zhang, P., V. Kharchenko, A. Dalgarno, Y. Matsumi, T. Nakayama, and K. Takahashi. “Zhang et al. reply.” Physical Review Letters 103, no. 15 (October 6, 2009). https://doi.org/10.1103/PhysRevLett.103.159302.
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    • Zhang, P., A. Dalgarno, and R. Côté. “Scattering of Yb and Yb+.” Physical Review a  Atomic, Molecular, and Optical Physics 80, no. 3 (September 28, 2009). https://doi.org/10.1103/PhysRevA.80.030703.
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    • Bovino, S., P. Zhang, V. Kharchenko, and A. Dalgarno. “Trapping hydrogen atoms from a neon-gas matrix: A theoretical simulation.” Journal of Chemical Physics 131, no. 5 (August 21, 2009). https://doi.org/10.1063/1.3180822.
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    • Tscherbul, T. V., P. Zhang, H. R. Sadeghpour, and A. Dalgarno. “Collision-induced spin exchange of alkali-metal atoms with H3 e: An ab initio study.” Physical Review a  Atomic, Molecular, and Optical Physics 79, no. 6 (June 9, 2009). https://doi.org/10.1103/PhysRevA.79.062707.
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    • Zhang, P., S. Maeda, K. Morokuma, and B. J. Braams. “Photochemical reactions of the low-lying excited states of formaldehyde: T 1 / S 0 intersystem crossings, characteristics of the S 1 and T 1 potential energy surfaces, and a global T 1 potential energy surface.” Journal of Chemical Physics 130, no. 11 (April 1, 2009). https://doi.org/10.1063/1.3085952.
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    • Wang, Z., I. S. K. Kerkines, K. Morokuma, and P. Zhang. “Analytical potential energy surfaces for N3 low-lying doublet states.” Journal of Chemical Physics 130, no. 4 (February 9, 2009). https://doi.org/10.1063/1.3068742.
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    • Kerkines, I. S. K., Z. Wang, P. Zhang, and K. Morokuma. “Structures and energies of low-lying doublet excited states of N3 from accurate configuration interaction calculations.” Molecular Physics 107, no. 8–12 (January 1, 2009): 1017–25. https://doi.org/10.1080/00268970802712530.
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    • Zhang, P., V. Kharchenko, M. J. Jamieson, and A. Dalgarno. “Energy relaxation in collisions of hydrogen and deuterium with oxygen atoms.” Journal of Geophysical Research: Space Physics 114, no. 7 (January 1, 2009). https://doi.org/10.1029/2009JA014055.
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    • Tscherbul, T. V., P. Zhang, H. R. Sadeghpour, A. Dalgarno, N. Brahms, Y. S. Au, and J. M. Doyle. “Collision-induced spin depolarization of alkali-metal atoms in cold He3 gas.” Physical Review a  Atomic, Molecular, and Optical Physics 78, no. 6 (December 31, 2008). https://doi.org/10.1103/PhysRevA.78.060703.
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    • Shepler, B. C., E. Epifanovsky, P. Zhang, J. M. Bowman, A. I. Krylov, and K. Morokuma. “Photodissociation dynamics of formaldehyde initiated at the T 1/S0 minimum energy crossing configurations.” Journal of Physical Chemistry A 112, no. 51 (December 25, 2008): 13267–70. https://doi.org/10.1021/jp808410p.
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    • Kerkines, I. S. K., Z. Wang, P. Zhang, and K. Morokuma. “Photodissociation of ClN3 at 157 nm: Theory suggests a pathway leading to cyclic CN3.” Journal of Chemical Physics 129, no. 17 (November 17, 2008). https://doi.org/10.1063/1.3001918.
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    • Zhang, P., and A. Dalgarno. “Long-range interactions of ytterbium atoms.” Molecular Physics 106, no. 12–13 (June 1, 2008): 1525–29. https://doi.org/10.1080/00268970802126608.
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    • Bodo, E., P. Zhang, and A. Dalgarno. “Ultra-cold ion-atom collisions: Near resonant charge exchange.” New Journal of Physics 10 (March 17, 2008). https://doi.org/10.1088/1367-2630/10/3/033024.
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    • Zhang, P., V. Kharchenko, A. Dalgarno, Y. Matsumi, T. Nakayama, and K. Takahashi. “Approach to thermal equilibrium in atomic collisions.” Physical Review Letters 100, no. 10 (March 11, 2008). https://doi.org/10.1103/PhysRevLett.100.103001.
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    • Zhang, P., and A. Dalgarno. “Static dipole polarizability of ytterbium.” Journal of Physical Chemistry A 111, no. 49 (December 13, 2007): 12471–76. https://doi.org/10.1021/jp0750856.
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    • Shepler, B. C., B. H. Yang, T. J. Dhilip Kumar, P. C. Stancil, J. M. Bowman, N. Balakrishnan, P. Zhang, E. Bodo, and A. Dalgarno. “Low energy H+CO scattering revisited CO rotational excitation with new potential surfaces.” Astronomy and Astrophysics 475, no. 2 (November 1, 2007). https://doi.org/10.1051/0004-6361:20078693.
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    • Zhang, P., V. Kharchenko, and A. Dalgarno. “Thermalization of suprathermal N(⁴S) atoms in He and Ar gases.” Molecular Physics 105, no. 11–12 (June 1, 2007): 1487–96. https://doi.org/10.1080/00268970701210008.
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    • Zhang, Jianyang, Peng Zhang, Yuan Chen, Kaijun Yuan, Steven A. Harich, Xiuyan Wang, Zhi Wang, Xueming Yang, Keiji Morokuma, and Alec M. Wodtke. “An experimental and theoretical study of ring closing dynamics in HN3.” Physical Chemistry Chemical Physics : Pccp 8, no. 14 (April 2006): 1690–96. https://doi.org/10.1039/b600599c.
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    • Midey, A. J., A. I. Fernandez, A. A. Viggiano, P. Zhang, and K. Morokuma. “Ion chemistry of NOO ⁺.” Journal of Chemical Physics 124, no. 11 (March 31, 2006). https://doi.org/10.1063/1.2177257.
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    • Midey, A. J., A. A. Viggiano, P. Zhang, S. Irle, and K. Morokuma. “A study of the reaction of N ⁺ with O 2: Experimental quantification of NO ⁺(a ³∑ ⁺) production (298-500 K) and computational study of the overall reaction pathways.” Journal of Physical Chemistry A 110, no. 9 (March 9, 2006): 3080–86. https://doi.org/10.1021/jp054376g.
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    • Babikov, D., B. K. Kendrick, P. Zhang, and K. Morokuma. “Cyclic-N 3. II. Significant geometric phase effects in the vibrational spectra.” Journal of Chemical Physics 122, no. 4 (August 9, 2005). https://doi.org/10.1063/1.1824905.
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    • Zhang, P., K. Morokuma, and A. M. Wodtke. “High-level ab initio studies of unimolecular dissociation of the ground-state N 3 radical.” Journal of Chemical Physics 122, no. 1 (August 8, 2005). https://doi.org/10.1063/1.1804497.
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    • Liu, J., P. Zhang, K. Morokuma, and R. D. Sharma. “A new mechanism for the production of highly vibrationally excited OH in the mesosphere: An ab initio study of the reactions of O2 (A ∑u+3 and A′ Δu3) +H.” Journal of Chemical Physics 122, no. 10 (March 8, 2005). https://doi.org/10.1063/1.1862233.
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    • Popovic, S., A. J. Midey, S. Williams, A. I. Fernandez, A. A. Viggiano, P. Zhang, and K. Morokuma. “Ion-molecule rate constants and branching ratios for the reaction of N 3⁺+O 2 from 120 to 1400 K.” Journal of Chemical Physics 121, no. 19 (November 15, 2004): 9481–88. https://doi.org/10.1063/1.1807376.
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    • Babikov, D., P. Zhang, and K. Morokuma. “Cyclic-N 3. I. An accurate potential energy surface for the ground doublet electronic state up to the energy of the ²A 2/ ²B 1 conical intersection.” Journal of Chemical Physics 121, no. 14 (October 8, 2004): 6743–49. https://doi.org/10.1063/1.1780158.
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    • Zhang, P., S. Irle, K. Morokuma, and G. S. Tschumper. “Ab initio theoretical studies of potential energy surfaces in the photodissociation of the vinyl radical. I. Ã state dissociation.” Journal of Chemical Physics 119, no. 13 (October 1, 2003): 6524–38. https://doi.org/10.1063/1.1604378.
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    • Zhang, P., and K. Morokuma. “Ab initio molecular orbital study of the weak C̃²A′ ← X̃²A′ transition of the vinyl radical.” Chemical Physics Letters 367, no. 3–4 (January 6, 2003): 482–88. https://doi.org/10.1016/S0009-2614(02)01737-2.
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  • Conference Papers

    • Ru, Xuyan, Peng Zhang, and David Beratan. “Assessing possible mechanisms of micrometer scale electron transfer in heme free geobacter sulfurreducens pili.” In Abstracts of Papers of the American Chemical Society, Vol. 258. AMER CHEMICAL SOC, 2019.
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    • Sha, Ruojie, Limin Xiang, Chaoren Liu, Alexander Balaeff, Yuqi Zhang, Peng Zhang, Yueqi Li, David Beratan, Nongjian Tao, and Nadrian Seeman. “Charge splitters and charge transport junctions based on guanine quadruplexes.” In Abstracts of Papers of the American Chemical Society, Vol. 256. AMER CHEMICAL SOC, 2018.
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    • Valdiviezo, Jesus, Peng Zhang, and David Beratan. “Ratchet mechanisms for directional charge transport in molecular structures.” In Abstracts of Papers of the American Chemical Society, Vol. 256. AMER CHEMICAL SOC, 2018.
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    • Ru, Xuyan, Peng Zhang, and David Beratan. “Theoretical studies of cytochrome c peroxidase - cytochrome c electron transfer: The role of tryptophan.” In Abstracts of Papers of the American Chemical Society, Vol. 255. AMER CHEMICAL SOC, 2018.
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    • Bai, Yusong, Jeff Rawson, Olivier Jean-Hubert, Peng Zhang, and Michael Therien. “Regulating long-wavelength absorptivity and phoptphysics of oligo(porphinato)metal(II) chromophores through variation of electronically excited state proquinoidal character.” In Abstracts of Papers of the American Chemical Society, Vol. 252. AMER CHEMICAL SOC, 2016.
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    • Liu, Chaoren, Yuqi Zhang, Peng Zhang, and David Beratan. “Engineering nanometer-scale coherence in soft matter.” In Abstracts of Papers of the American Chemical Society, Vol. 251. AMER CHEMICAL SOC, 2016.
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    • Rupakheti, Chetan, Rachael Al-Saadon, Peng Zhang, Aaron Virshup, David Beratan, and Weitao Yang. “Development of property-biased diversity-oriented molecular libraries: Applications to organic light emitting diodes.” In Abstracts of Papers of the American Chemical Society, Vol. 250. AMER CHEMICAL SOC, 2015.
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    • Yue, Yuankai, Tod Grusenmeyer, Ma Zheng, Peng Zhang, Russell Schmehl, David Beratan, and Igor Rubtsov. “Electron transfer rate modulation in a compact Re(I) donor-acceptor complex.” In Abstracts of Papers of the American Chemical Society, Vol. 249. AMER CHEMICAL SOC, 2015.
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    • Lin, Jiaxing, Agostino Migliore, Spiros S. Skourtis, Aaron Virshup, Peng Zhang, and David N. Beratan. “Addressing solar energy design and optimization challenges with theory.” In Abstracts of Papers of the American Chemical Society, Vol. 248. AMER CHEMICAL SOC, 2014.
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    • Tscherbul, T. V., P. Zhang, H. R. Sadeghpour, and A. Dalgarno. “Collision-induced spin exchange of alkali-metal atoms with ³He.” In Journal of Physics: Conference Series, Vol. 194, 2009. https://doi.org/10.1088/1742-6596/194/12/122006.
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