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Pratt School of Engineering
Duke University
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Publications of David N. Beratan    :chronological  combined  bibtex listing:

Books

  1. Electronic and magnetic properties of chiral molecules and supramolecular architectures, edited by D.N. Beratan (co-editor), vol. 298 (2011), Springer

Papers Published

  1. R. Venkatramani, D.Y. Zang, C. Oh, J. Grote, and D. Beratan, Photoconductivity and current-voltage characteristics in thin DNA, Proceedings of SPIE-The Society of Photo-Optical Instrumentation Engineers, 7403, 74030B-1 to 74030B-12 (2009)

Papers Accepted

  1. Y. Zhang, C. Liu, A. Balaeff, S. S. Skourtis, and D.N. Beratan, A flickering resonance mechanism for biological charge transfer, PNAS (2013)
  2. B.P. Bloom, J-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, J. Phys Chem. C (2013) [doi]
  3. J. Lin, X. Hu, P. Zhang, A. Van Rynbach, D.N. Beratan, C. Kent, B. Mehl, J. Papanikolas, T.J. Meyer, Thomas; W. Lin, S.S. Skourtis, M. Constantinou, Ligand-induced changes in the characteristic size-dependent electronic energies of CdSe nanocrystals, J. Phys Chem. C (2013) [doi]
  4. A. Kuznetsov and D.N. Beratan, Structural and Electronic Properties of Bare and Capped Cd33Se33/Cd33Te33 Nanoparticles, J. Phys. Chem. C (2013)

Journal Articles

  1. Aiello, CD; Abendroth, JM; Abbas, M; Afanasev, A; Agarwal, S; Banerjee, AS; Beratan, DN; Belling, JN; Berche, B; Botana, A; Caram, JR; Celardo, GL; Cuniberti, G; Garcia-Etxarri, A; Dianat, A; Diez-Perez, I; Guo, Y; Gutierrez, R; Herrmann, C; Hihath, J; Kale, S; Kurian, P; Lai, Y-C; Liu, T; Lopez, A; Medina, E; Mujica, V; Naaman, R; Noormandipour, M; Palma, JL; Paltiel, Y; Petuskey, W; Ribeiro-Silva, JC; Saenz, JJ; Santos, EJG; Solyanik-Gorgone, M; Sorger, VJ; Stemer, DM; Ugalde, JM; Valdes-Curiel, A; Varela, S; Waldeck, DH; Wasielewski, MR; Weiss, PS; Zacharias, H; Wang, QH, A Chirality-Based Quantum Leap., ACS nano, vol. 16 no. 4 (April, 2022), pp. 4989-5035 [doi]  [abs]
  2. Xiao, D; Bulat, FA; Yang, W; Beratan, DN, A donor-nanotube paradigm for nonlinear optical materials., Nano letters, vol. 8 no. 9 (September, 2008), pp. 2814-2818, ISSN 1530-6984 [18698728], [doi]  [abs]
  3. Hu, X; Hu, H; Beratan, DN; Yang, W, A gradient-directed Monte Carlo approach for protein design., Journal of computational chemistry, vol. 31 no. 11 (August, 2010), pp. 2164-2168 [20186860], [doi]  [abs]
  4. Hu, X; Beratan, DN; Yang, W, A gradient-directed Monte Carlo approach to molecular design., The Journal of chemical physics, vol. 129 no. 6 (August, 2008), pp. 064102 [doi]  [abs]
  5. Hu, X; Beratan, DN; Yang, W, A gradient-directed Monte Carlo method for global optimization in a discrete space: application to protein sequence design and folding., The Journal of chemical physics, vol. 131 no. 15 (October, 2009), pp. 154117 [20568857], [doi]  [abs]
  6. X. Hu, D.N. Beratan, and W. Yang, A gradient-directed Monte Caro method for global optimization in discrete space: Application to protein sequence design and folding, J. Chem. Phys no. 131 (2009), pp. 154117
  7. Skourtis, SS; Onuchic, JN; Beratan, DN, A method to analyze multi-pathway effects on protein mediated donor-acceptor coupling interactions, Inorganica Chimica Acta, vol. 243 no. 1-2 (February, 1996), pp. 167-175, Elsevier BV [doi]  [abs]
  8. Skourtis, SS; Beratan, DN, A molecular double slit paradigm, AIP Conference Proceedings, vol. 963 no. 2 (December, 2007), pp. 809-812, AIP, ISSN 0094-243X [doi]  [abs]
  9. Hopfield, JJ; Onuchic, JN; Beratan, DN, A molecular shift register based on electron transfer., Science (New York, N.Y.), vol. 241 no. 4867 (August, 1988), pp. 817-820, ISSN 0036-8075 [17829175], [doi]  [abs]
  10. Peters, JW; Beratan, DN; Bothner, B; Dyer, RB; Harwood, CS; Heiden, ZM; Hille, R; Jones, AK; King, PW; Lu, Y; Lubner, CE; Minteer, SD; Mulder, DW; Raugei, S; Schut, GJ; Seefeldt, LC; Tokmina-Lukaszewska, M; Zadvornyy, OA; Zhang, P; Adams, MW, A new era for electron bifurcation., Current opinion in chemical biology, vol. 47 (December, 2018), pp. 32-38 [doi]  [abs]
  11. Ma, Z; Antoniou, P; Zhang, P; Skourtis, SS; Beratan, DN, A Nonequilibrium Molecular Dynamics Study of Infrared Perturbed Electron Transfer., Journal of chemical theory and computation, vol. 14 no. 9 (September, 2018), pp. 4818-4832 [doi]  [abs]
  12. Onuchic, JN; Beratan, DN, A predictive theoretical model for electron tunneling pathways in proteins, The Journal of Chemical Physics, vol. 92 no. 1 (January, 1990), pp. 722-733, AIP Publishing, ISSN 0021-9606 [GetPDFServlet], [doi]  [abs]
  13. Perry, JL; Christensen, T; Goldsmith, MR; Toone, EJ; Beratan, DN; Simon, JD, A protein-ligand ion pair stabilizes the binding of Ochratoxin A to human serum albumin, J. Phys. Chem. B., vol. 107 no. 31 (2003), pp. 7884-7888  [abs]
  14. Tong, J; Zhang, P; Zhang, L; Zhang, D; Beratan, DN; Song, H; Wang, Y; Li, T, A Robust Bioderived Wavelength-Specific Photosensor Based on BLUF Proteins., Sensors and actuators. B, Chemical, vol. 310 (May, 2020), pp. 127838 [doi]  [abs]
  15. Teo, RD; Smithwick, ER; Migliore, A; Beratan, DN, A single AT-GC exchange can modulate charge transfer-induced p53-DNA dissociation., Chemical communications (Cambridge, England), vol. 55 no. 2 (December, 2018), pp. 206-209 [doi]  [abs]
  16. Prytkova, TR; Kurnikov, IV; Beratan, DN, Ab initio based calculations of electron-transfer rates in metalloproteins., The journal of physical chemistry. B, vol. 109 no. 4 (February, 2005), pp. 1618-1625, ISSN 1520-6106 [16851133], [doi]  [abs]
  17. Kurnikov, IV; Beratan, DN, Ab initio based effective Hamiltonians for long-range electron transfer: Hartree-Fock analysis, Journal of Chemical Physics, vol. 105 no. 21 (January, 1996), pp. 9561-9573, AIP Publishing, ISSN 0021-9606 [GetPDFServlet], [doi]  [abs]
  18. Priyadarshy, S; Therien, MJ; Beratan, DN, Acetylenyl-linked, porphyrin-bridged, donor-acceptor molecules: A theoretical analysis of the molecular first hyperpolarizability in highly conjugated push-pull chromophore structures, Journal of the American Chemical Society, vol. 118 no. 6 (February, 1996), pp. 1504-1510, American Chemical Society (ACS) [pdf], [doi]  [abs]
  19. Rousseau, BJG; Migliore, A; Stanley, RJ; Beratan, DN, Adenine Fine-Tunes DNA Photolyase's Repair Mechanism., The journal of physical chemistry. B, vol. 127 no. 13 (April, 2023), pp. 2941-2954 [doi]  [abs]
  20. Onuchic, JN; Beratan, DN, Adiabaticity criteria for outer-sphere bimolecular electron-transfer reactions, Journal of Physical Chemistry, vol. 92 no. 17 (January, 1988), pp. 4817-4820, American Chemical Society (ACS), ISSN 0022-3654 [pdf], [doi]  [abs]
  21. Beratan, DN; Onuchic, JN, Adiabaticlty and nonadiabaticity in bimolecular outer-sphere charge transfer reactions, The Journal of Chemical Physics, vol. 89 no. 10 (January, 1988), pp. 6195-6203, AIP Publishing, ISSN 0021-9606 [GetPDFServlet], [doi]  [abs]
  22. De Mey, K; Clays, K; Therien, MJ; Beratan, DN; Asselberghs, I, Analysis of the unusual wavelength dependence of the first hyperpolarizability of porphyrin derivatives, Proceedings of SPIE - The International Society for Optical Engineering, vol. 7774 (October, 2010), SPIE, ISSN 0277-786X [doi]  [abs]
  23. Marder, SR; Beratan, DN; Cheng, LT, Approaches for optimizing the first electronic hyperpolarizability of conjugated organic molecules., Science (New York, N.Y.), vol. 252 no. 5002 (April, 1991), pp. 103-106, ISSN 0036-8075 [17739081], [doi]  [abs]
  24. Ru, X; Zhang, P; Beratan, DN, Assessing Possible Mechanisms of Micrometer-Scale Electron Transfer in Heme-Free Geobacter sulfurreducens Pili., The journal of physical chemistry. B, vol. 123 no. 24 (June, 2019), pp. 5035-5047 [doi]  [abs]
  25. Zuber, G; Goldsmith, M-R; Beratan, DN; Wipf, P, Assignment of the absolute configuration of [n]-ladderanes by TD-DFT optical rotation calculations., Chirality, vol. 17 no. 8 (October, 2005), pp. 507-510, ISSN 0899-0042 [16121333], [doi]  [abs]
  26. Kondru, RK; Wipf, P; Beratan, DN, Atomic contributions to the optical rotation angle as a quantitative probe of molecular chirality., Science (New York, N.Y.), vol. 282 no. 5397 (December, 1998), pp. 2247-2250, ISSN 0036-8075 [9856945], [doi]  [abs]
  27. Beratan, DN, Autobiography of David N. Beratan., The journal of physical chemistry. B, vol. 124 no. 17 (April, 2020), pp. 3441-3446 [doi]
  28. Balaeff, A; Craig, SL; Beratan, DN, B-DNA to zip-DNA: simulating a DNA transition to a novel structure with enhanced charge-transport characteristics., The journal of physical chemistry. A, vol. 115 no. 34 (September, 2011), pp. 9377-9391 [21598926], [doi]  [abs]
  29. Roitberg, AE; Holden, MJ; Mayhew, MP; Kurnikov, IV; Beratan, DN; Vilker, VL, Binding and Electron Transfer between Putidaredoxin and Cytochrome P450cam. Theory and Experiments, Journal of the American Chemical Society, vol. 120 no. 35 (September, 1998), pp. 8927-8932, American Chemical Society (ACS), ISSN 0002-7863 [Gateway.cgi], [doi]
  30. Perry, JL; Christensen, T; Goldsmith, MR; Toone, EJ; Beratan, DN; Simon, JD, Binding of ochratoxin a to human serum albumin stabilized by a protein-ligand ion pair, Journal of Physical Chemistry B, vol. 107 no. 31 (August, 2003), pp. 7884-7888, American Chemical Society (ACS) [doi]  [abs]
  31. Perry, JL; Goldsmith, MR; Williams, TR; Radack, KP; Christensen, T; Gorham, J; Pasquinelli, MA; Toone, EJ; Beratan, DN; Simon, JD, Binding of warfarin influences the acid-base equilibrium of H242 in sudlow site I of human serum albumin., Photochemistry and photobiology, vol. 82 no. 5 (September, 2006), pp. 1365-1369, ISSN 0031-8655 [16563025], [doi]  [abs]
  32. Migliore, A; Polizzi, NF; Therien, MJ; Beratan, DN, Biochemistry and theory of proton-coupled electron transfer., Chemical reviews, vol. 114 no. 7 (April, 2014), pp. 3381-3465, ISSN 0009-2665 [doi]
  33. Skourtis, SS; Beratan, DN, Biochemistry. Photosynthesis from the protein's perspective., Science (New York, N.Y.), vol. 316 no. 5825 (May, 2007), pp. 703-704 [17478711], [doi]
  34. Zhang, Y; Liu, C; Balaeff, A; Skourtis, SS; Beratan, DN, Biological charge transfer via flickering resonance., Proceedings of the National Academy of Sciences of the United States of America, vol. 111 no. 28 (July, 2014), pp. 10049-10054, ISSN 0027-8424 [doi]  [abs]
  35. Babini, E; Bertini, I; Borsari, M; Capozzi, F; Luchinat, C; Zhang, X; Moura, GLC; Kurnikov, IV; Beratan, DN; Ponce, A; Di Bilio, AJ; Winkler, JR; Gray, HB, Bond-mediated electron tunneling in ruthenium-modified high-potential iron-sulfur protein [13], Journal of the American Chemical Society, vol. 122 no. 18 (May, 2000), pp. 4532-4533, American Chemical Society (ACS) [pdf], [doi]
  36. Venkatramani, R; Wierzbinski, E; Waldeck, DH; Beratan, DN, Breaking the simple proportionality between molecular conductances and charge transfer rates., Faraday discussions, vol. 174 (January, 2014), pp. 57-78, ISSN 1359-6640 [doi]  [abs]
  37. Priyadarshy, S; Skourtis, SS; Risser, SM; Beratan, DN, Bridge-mediated electronic interactions: Differences between Hamiltonian and Green function partitioning in a non-orthogonal basis, Journal of Chemical Physics, vol. 104 no. 23 (June, 1996), pp. 9473-9481, AIP Publishing [GetPDFServlet], [doi]  [abs]
  38. Beratan, DN; Hopfield, JJ, Calculation of Electron Tunneling Matrix Elements in Rigid Systems: Mixed-Valence Dithiaspirocyclobutane Molecules, Journal of the American Chemical Society, vol. 106 no. 6 (March, 1984), pp. 1584-1594, American Chemical Society (ACS) [pdf], [doi]  [abs]
  39. Mukhopadhyay, P; Zuber, G; Beratan, DN, Characterizing aqueous solution conformations of a peptide backbone with theoretical analysis of the Raman optical activity spectra, Biophys. J., vol. 95 no. 95 (2008), pp. 5574-5586 [doi]  [abs]
  40. Beratan, DN; Naaman, R; Waldeck, DH, Charge and spin transport through nucleic acids, Current Opinion in Electrochemistry, vol. 4 no. 1 (August, 2017), pp. 175-181, Elsevier BV [doi]  [abs]
  41. Sha, R; Xiang, L; Liu, C; Balaeff, A; Zhang, Y; Zhang, P; Li, Y; Beratan, DN; Tao, N; Seeman, NC, Charge splitters and charge transport junctions based on guanine quadruplexes., Nature nanotechnology, vol. 13 no. 4 (April, 2018), pp. 316-321 [doi]  [abs]
  42. Bancroft, L; Zhang, J; Harvey, SM; Krzyaniak, MD; Zhang, P; Schaller, RD; Beratan, DN; Young, RM; Wasielewski, MR, Charge Transfer and Spin Dynamics in a Zinc Porphyrin Donor Covalently Linked to One or Two Naphthalenediimide Acceptors., The journal of physical chemistry. A, vol. 125 no. 3 (January, 2021), pp. 825-834 [doi]  [abs]
  43. Teo, RD; Rousseau, BJG; Smithwick, ER; Di Felice, R; Beratan, DN; Migliore, A, Charge Transfer between [4Fe4S] Proteins and DNA Is Unidirectional: Implications for Biomolecular Signaling., Chem, vol. 5 no. 1 (January, 2019), pp. 122-137 [doi]  [abs]
  44. Beratan, DN; Liu, C; Migliore, A; Polizzi, NF; Skourtis, SS; Zhang, P; Zhang, Y, Charge transfer in dynamical biosystems, or the treachery of (static) images., Accounts of chemical research, vol. 48 no. 2 (February, 2015), pp. 474-481, ISSN 0001-4842 [doi]  [abs]
  45. Lee, J; Balabin, IA; Beratan, DN; Lee, JG; Yates, JT, Charge transfer through chemisorbed organic molecules - Neutralization of ionization processes at local sites in the molecule, Chemical Physics Letters, vol. 412 no. 1-3 (August, 2005), pp. 171-175, Elsevier BV [pdf], [doi]  [abs]
  46. Young, RM; Singh, APN; Thazhathveetil, AK; Cho, VY; Zhang, Y; Renaud, N; Grozema, FC; Beratan, DN; Ratner, MA; Schatz, GC; Berlin, YA; Lewis, FD; Wasielewski, MR, Charge Transport across DNA-Based Three-Way Junctions., Journal of the American Chemical Society, vol. 137 no. 15 (April, 2015), pp. 5113-5122, ISSN 0002-7863 [doi]  [abs]
  47. Kondru, RK; Beratan, DN; Friestad, GK; Smith, AB; Wipf, P, Chiral action at a distance: remote substituent effects on the optical activity of calyculins A and B., Organic letters, vol. 2 no. 11 (June, 2000), pp. 1509-1512, ISSN 1523-7060 [10841466], [doi]  [abs]
  48. Ben-Moshe, V; Beratan, DN; Nitzan, A; Skourtis, SS, Chiral control of current transfer in molecules., Topics in current chemistry, vol. 298 no. 298 (January, 2011), pp. 259-278, ISSN 0340-1022 [21321805], [doi]  [abs]
  49. Skourtis, SS; Beratan, DN; Naaman, R; Nitzan, A; Waldeck, DH, Chiral control of electron transmission through molecules., Physical review letters, vol. 101 no. 23 (December, 2008), pp. 238103, ISSN 0031-9007 [19113598], [doi]  [abs]
  50. Bloom, BP; Graff, BM; Ghosh, S; Beratan, DN; Waldeck, DH, Chirality Control of Electron Transfer in Quantum Dot Assemblies., Journal of the American Chemical Society, vol. 139 no. 26 (July, 2017), pp. 9038-9043 [doi]  [abs]
  51. Balabin, IA; Yang, W; Beratan, DN, Coarse-grained modeling of allosteric regulation in protein receptors., Proceedings of the National Academy of Sciences of the United States of America, vol. 106 no. 34 (August, 2009), pp. 14253-14258 [19706508], [doi]  [abs]
  52. Liu, C; Beratan, DN; Zhang, P, Coarse-Grained Theory of Biological Charge Transfer with Spatially and Temporally Correlated Noise., The journal of physical chemistry. B, vol. 120 no. 15 (April, 2016), pp. 3624-3633, ISSN 1520-6106 [doi]  [abs]
  53. Shen, W; Teo, RD; Beratan, DN; Warren, JJ, Cofactor Dynamics Couples the Protein Surface to the Heme in Cytochrome c, Facilitating Electron Transfer., The journal of physical chemistry. B, vol. 126 no. 19 (May, 2022), pp. 3522-3529 [doi]  [abs]
  54. Skourtis, S; Beratan, DN; Waldeck, DH, Coherence in electron tunneling pathways, Procedia Chemistry, vol. 3 no. 3 (2011), pp. 99-104 [doi]  [abs]
  55. Keinan, S; Paquette, WD; Skoko, JJ; Beratan, DN; Yang, W; Shinde, S; Johnston, PA; Lazo, JS; Wipf, P, Computational design, synthesis and biological evaluation of para-quinone-based inhibitors for redox regulation of the dual-specificity phosphatase Cdc25B., Organic & biomolecular chemistry, vol. 6 no. 18 (September, 2008), pp. 3256-3263 (Cover Article.) [18802630], [doi]  [abs]
  56. Xiang, L; Zhang, P; Liu, C; He, X; Li, HB; Li, Y; Wang, Z; Hihath, J; Kim, SH; Beratan, DN; Tao, N, Conductance and configuration of molecular gold-water-gold junctions under electric fields., Matter, vol. 3 no. 1 (July, 2020), pp. 166-179 [doi]  [abs]
  57. Kawatsu, T; Beratan, DN; Kakitani, T, Conformationally averaged score functions for electronic propagation in proteins., The journal of physical chemistry. B, vol. 110 no. 11 (March, 2006), pp. 5747-5757, ISSN 1520-6106 [16539520], [doi]  [abs]
  58. Zhang, Y; Young, RM; Thazhathveetil, AK; Singh, APN; Liu, C; Berlin, YA; Grozema, FC; Lewis, FD; Ratner, MA; Renaud, N; Siriwong, K; Voityuk, AA; Wasielewski, MR; Beratan, DN, Conformationally Gated Charge Transfer in DNA Three-Way Junctions., The journal of physical chemistry letters, vol. 6 no. 13 (July, 2015), pp. 2434-2438 [doi]  [abs]
  59. Mukhopadhyay, P; Zuber, G; Wipf, P; Beratan, DN, Contribution of a solute's chiral solvent imprint to optical rotation., Angewandte Chemie (International ed. in English), vol. 46 no. 34 (January, 2007), pp. 6450-6452, ISSN 1433-7851 [17645276], [doi]
  60. Seefeldt, LC; Peters, JW; Beratan, DN; Bothner, B; Minteer, SD; Raugei, S; Hoffman, BM, Control of electron transfer in nitrogenase., Current opinion in chemical biology, vol. 47 (December, 2018), pp. 54-59 [doi]  [abs]
  61. Beratan, DN, Controlled Electron Transfer for Molecular Electronics, Molecular Crystals and Liquid Crystals Incorporating Nonlinear Optics, vol. 190 no. 1 (October, 1990), pp. 85-94, Informa UK Limited, ISSN 0140-6566 [Gateway.cgi], [doi]
  62. Liu, R; Bloom, BP; Waldeck, DH; Zhang, P; Beratan, DN, Controlling the Electron-Transfer Kinetics of Quantum-Dot Assemblies, Journal of Physical Chemistry C, vol. 121 no. 27 (July, 2017), pp. 14401-14412, American Chemical Society (ACS) [doi]  [abs]
  63. Bai, Y; Rawson, J; Roget, SA; Olivier, J-H; Lin, J; Zhang, P; Beratan, DN; Therien, MJ, Controlling the excited-state dynamics of low band gap, near-infrared absorbers via proquinoidal unit electronic structural modulation., Chemical science, vol. 8 no. 9 (September, 2017), pp. 5889-5901 [doi]  [abs]
  64. Correction for Migliore et al., Sensing of molecules using quantum dynamics., Proceedings of the National Academy of Sciences of the United States of America, vol. 112 no. 25 (June, 2015), pp. E3310, ISSN 0027-8424 [doi]
  65. Wang, Y; King, JR; Wu, P; Pelzman, DL; Beratan, DN; Toone, EJ, Correction to "Enthalpic Signature of Methonium Desolvation Revealed in a Synthetic Host-Guest System Based on Cucurbit[7]uril"., J Am Chem Soc, vol. 135 no. 46 (November, 2013), pp. 17650 [24215303], [doi]
  66. Yue, Y; Grusenmeyer, T; Ma, Z; Zhang, P; Pham, TT; Mague, JT; Donahue, JP; Schmehl, RH; Beratan, DN; Rubtsov, IV, 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, vol. 120 no. 3 (January, 2016), pp. 596, ISSN 1520-6106 [doi]
  67. Wierzbinski, E; de Leon, A; Yin, X; Balaeff, A; Davis, KL; Rapireddy, S; Venkatramani, R; Keinan, S; Ly, DH; Madrid, M; Beratan, DN; Achim, C; Waldeck, DH, Correction to effect of backbone flexibility on charge transfer rates in Peptide nucleic Acid duplexes., Journal of the American Chemical Society, vol. 134 no. 31 (August, 2012), pp. 13141 [22834983], [doi]
  68. Yue, Y; Grusenmeyer, T; Ma, Z; Zhang, P; Schmehl, RH; Beratan, DN; Rubtsov, IV, Correction to Full Electron Ligand-to-Ligand Charge Transfer in a Compact Rhenium(I) Complex., The journal of physical chemistry. A, vol. 120 no. 3 (January, 2016), pp. 473, ISSN 1089-5639 [doi]
  69. Teo, RD; Rousseau, BJG; Smithwick, ER; Felice, RD; Beratan, DN; Migliore, A, Correction: Charge Transfer between [4Fe4S] Proteins and DNA Is Unidirectional: Implications for Biomolecular Signaling., Chem, vol. 5 no. 6 (June, 2019), pp. 1682-1684 [doi]  [abs]
  70. Yue, Y; Grusenmeyer, T; Ma, Z; Zhang, P; Schmehl, RH; Beratan, DN; Rubtsov, IV, Correction: Electron transfer rate modulation in a compact Re(i) donor-acceptor complex., Dalton transactions (Cambridge, England : 2003), vol. 45 no. 2 (January, 2016), pp. 842, ISSN 1477-9226 [doi]  [abs]
  71. Terai, K; Yuly, JL; Zhang, P; Beratan, DN, Correlated particle transport enables biological free energy transduction., Biophysical journal, vol. 122 no. 10 (May, 2023), pp. 1762-1771 [doi]  [abs]
  72. Teo, RD; Du, X; Vera, HLT; Migliore, A; Beratan, DN, Correlation between Charge Transport and Base Excision Repair in the MutY-DNA Glycosylase., The journal of physical chemistry. B, vol. 125 no. 1 (January, 2021), pp. 17-23 [doi]  [abs]
  73. Prytkova, TR; Kurnikov, IV; Beratan, DN, Coupling coherence distinguishes structure sensitivity in protein electron transfer., Science (New York, N.Y.), vol. 315 no. 5812 (February, 2007), pp. 622-625 [17272715], [doi]  [abs]
  74. Polizzi, NF; Wu, Y; Lemmin, T; Maxwell, AM; Zhang, S-Q; Rawson, J; Beratan, DN; Therien, MJ; DeGrado, WF, De novo design of a hyperstable non-natural protein-ligand complex with sub-Å accuracy., Nature chemistry, vol. 9 no. 12 (December, 2017), pp. 1157-1164 [doi]  [abs]
  75. Polizzi, NF; Migliore, A; Therien, MJ; Beratan, DN, Defusing redox bombs?, Proceedings of the National Academy of Sciences of the United States of America, vol. 112 no. 35 (September, 2015), pp. 10821-10822, ISSN 0027-8424 [doi]
  76. Valdiviezo, J; Clever, C; Beall, E; Pearse, A; Bae, Y; Zhang, P; Achim, C; Beratan, DN; Waldeck, DH, Delocalization-Assisted Transport through Nucleic Acids in Molecular Junctions., Biochemistry, vol. 60 no. 17 (May, 2021), pp. 1368-1378 [doi]  [abs]
  77. Jiang, N; Zuber, G; Keinan, S; Nayak, A; Yang, W; Therien, MJ; Beratan, DN, Design of coupled porphyrin chromophores with unusually large hyperpolarizabilities, Journal of Physical Chemistry C, vol. 116 no. 17 (May, 2012), pp. 9724-9733, American Chemical Society (ACS), ISSN 1932-7447 [doi]  [abs]
  78. Wang, M; Hu, X; Beratan, DN; Yang, W, Designing molecules by optimizing potentials., Journal of the American Chemical Society, vol. 128 no. 10 (March, 2006), pp. 3228-3232, ISSN 0002-7863 [16522103], [doi]  [abs]
  79. Keinan, S; Hu, X; Beratan, DN; Yang, W, Designing molecules with optimal properties using the linear combination of atomic potentials approach in an AM1 semiempirical framework., The journal of physical chemistry. A, vol. 111 no. 1 (January, 2007), pp. 176-181, ISSN 1089-5639 [17201401], [doi]  [abs]
  80. Rousseau, BJG; Shafei, S; Migliore, A; Stanley, RJ; Beratan, DN, Determinants of Photolyase's DNA Repair Mechanism in Mesophiles and Extremophiles., Journal of the American Chemical Society, vol. 140 no. 8 (February, 2018), pp. 2853-2861 [doi]  [abs]
  81. Kondru, RK; Chen, CHT; Curran, DP; Beratan, DN; Wipf, P, Determination of the absolute configuration of 1,3,5,7-tetramethyl-1,3- dihydroindol-2-one by optical rotation computation, Tetrahedron Asymmetry, vol. 10 no. 21 (October, 1999), pp. 4143-4150, Elsevier BV [pdf], [doi]  [abs]
  82. Specht, KM; Nam, J; Ho, DM; Berova, N; Kondru, RK; Beratan, DN; Wipf, P; Pascal, RA; Kahne, D, Determining absolute configuration in flexible molecules: a case study., Journal of the American Chemical Society, vol. 123 no. 37 (September, 2001), pp. 8961-8966, ISSN 0002-7863 [11552802], [doi]  [abs]
  83. Skourtis, SS; Liu, C; Antoniou, P; Virshup, AM; Beratan, DN, Dexter energy transfer pathways., Proceedings of the National Academy of Sciences of the United States of America, vol. 113 no. 29 (July, 2016), pp. 8115-8120 [doi]  [abs]
  84. Bloom, BP; Liu, R; Zhang, P; Ghosh, S; Naaman, R; Beratan, DN; Waldeck, DH, Directing Charge Transfer in Quantum Dot Assemblies., Accounts of chemical research, vol. 51 no. 10 (October, 2018), pp. 2565-2573 [doi]  [abs]
  85. Wiebelhaus, N; Singh, N; Zhang, P; Craig, SL; Beratan, DN; Fitzgerald, MC, Discovery of the Xenon-Protein Interactome Using Large-Scale Measurements of Protein Folding and Stability., Journal of the American Chemical Society, vol. 144 no. 9 (March, 2022), pp. 3925-3938 [doi]  [abs]
  86. B.C. Rinderspacher, J. Andzelm, A. Rawlett, J. Dougherty, D.N. Beratan, W. Yang,, Discrete optimization of electronic hyperpolarizabilities in a chemical subspace, J. Chem. Theory Comput no. 5 (2009), pp. 3321-3329
  87. Rinderspacher, BC; Andzelm, J; Rawlett, A; Dougherty, J; Beratan, DN; Yang, W, Discrete optimization of electronic hyperpolarizabilities in a chemical subspace, Army Research Laboratory Publication ARL-TR-4833, vol. 5 no. 12 (2009), pp. 3321-3329, ISSN 1549-9618 [doi]  [abs]
  88. Jiang, N; Kuznetsov, A; Nocek, JM; Hoffman, BM; Crane, BR; Hu, X; Beratan, DN, Distance-independent charge recombination kinetics in cytochrome c-cytochrome c peroxidase complexes: compensating changes in the electronic coupling and reorganization energies., The journal of physical chemistry. B, vol. 117 no. 31 (August, 2013), pp. 9129-9141 [23895339], [doi]  [abs]
  89. Rupakheti, C; Al-Saadon, R; Zhang, Y; Virshup, AM; Zhang, P; Yang, W; Beratan, DN, Diverse Optimal Molecular Libraries for Organic Light-Emitting Diodes., Journal of chemical theory and computation, vol. 12 no. 4 (April, 2016), pp. 1942-1952, ISSN 1549-9618 [doi]  [abs]
  90. Beratan, DN; Waldeck, DH, DNA charge transfer: Hot holes break the speed limit., Nature chemistry, vol. 8 no. 11 (October, 2016), pp. 992-993 [doi]
  91. Zhang, Y; Zhang, WB; Liu, C; Zhang, P; Balaeff, A; Beratan, DN, DNA charge transport: Moving beyond 1D, Surface Science, vol. 652 (October, 2016), pp. 33-38, Elsevier BV, ISSN 0039-6028 [doi]  [abs]
  92. Priyadarshy, S; Risser, SM; Beratan, DN, DNA double helix mediated long range electron transfer, Int. J. Quantum Chem. Quantun Biol. Symp., vol. 60 no. 8 (1996), pp. 65-71, WILEY [doi]  [abs]
  93. Berlin, YA; Kurnikov, IV; Ratner, MA; Burin, AL; Beratan, DN, DNA electron transfer processes: Some theoretical notions, Top. Curr. Chem., vol. 237 (2004), pp. 1-36, Springer Berlin Heidelberg [doi]
  94. Priyadarshy, S; Risser, SM; Beratan, DN, DNA is not a molecular wire: Protein-like electron-transfer predicted for an extended π-electron system, Journal of Physical Chemistry, vol. 100 no. 44 (October, 1996), pp. 17678-17682, American Chemical Society (ACS), ISSN 0022-3654 [pdf], [doi]  [abs]
  95. Priyadarshy, S; Risser, SM; Beratan, DN, DNA-mediated electron transfer, Journal of Biological Inorganic Chemistry, vol. 3 no. 2 (April, 1998), pp. 196-200, Springer Nature [pdf], [doi]  [abs]
  96. Beratan, DN; Priyadarshy, S; Risser, SM, DNA: wire or insulator?, Chemistry and Biology, vol. 4 no. 1 (1997), pp. 3-8 [pdf], [doi]  [abs]
  97. Aquino, AJA; Beroza, P; Beratan, DN; Onuchic, JN, Docking and electron transfer between cytochrome c2 and the photosynthetic reaction center, Chemical Physics, vol. 197 no. 3 (August, 1995), pp. 277-288, Elsevier BV, ISSN 0301-0104 [doi]  [abs]
  98. Lewis, FD; Liu, J; Weigel, W; Rettig, W; Kurnikov, IV; Beratan, DN, Donor-bridge-acceptor energetics determine the distance dependence of electron tunneling in DNA., Proceedings of the National Academy of Sciences of the United States of America, vol. 99 no. 20 (October, 2002), pp. 12536-12541, ISSN 0027-8424 [12228728], [doi]  [abs]
  99. Liang, Z-X; Nocek, JM; Huang, K; Hayes, RT; Kurnikov, IV; Beratan, DN; Hoffman, BM, Dynamic docking and electron transfer between Zn-myoglobin and cytochrome b(5)., Journal of the American Chemical Society, vol. 124 no. 24 (June, 2002), pp. 6849-6859, ISSN 0002-7863 [12059205], [doi]  [abs]
  100. Liang, Z-X; Kurnikov, IV; Nocek, JM; Mauk, AG; Beratan, DN; Hoffman, BM, Dynamic docking and electron-transfer between cytochrome b5 and a suite of myoglobin surface-charge mutants. Introduction of a functional-docking algorithm for protein-protein complexes., Journal of the American Chemical Society, vol. 126 no. 9 (March, 2004), pp. 2785-2798, ISSN 0002-7863 [14995196], [doi]  [abs]
  101. Skourtis, SS; Beratan, DN, Editorial overview: Biological pathways for electrons, protons and photo-excitations., Current opinion in chemical biology, vol. 47 (December, 2018), pp. A1-A3 [doi]
  102. Wierzbinski, E; de Leon, A; Yin, X; Balaeff, A; Davis, KL; Rapireddy, S; Venkatramani, R; Keinan, S; Ly, DH; Madrid, M; Beratan, DN; Achim, C; Waldeck, DH, Effect of backbone flexibility on charge transfer rates in peptide nucleic acid duplexes., Journal of the American Chemical Society, vol. 134 no. 22 (June, 2012), pp. 9335-9342 [22548314], [doi]  [abs]
  103. Lim, E; Kuznetsov, AE; Beratan, DN, Effects of S-containing ligands on the structure and electronic properties of CdnSen/CdnTen nanoparticles (n = 3, 4, 6, and 9), Chemical Physics, vol. 407 (October, 2012), pp. 97-109, Elsevier BV, ISSN 0301-0104 [doi]  [abs]
  104. Beall, E; Ulku, S; Liu, C; Wierzbinski, E; Zhang, Y; Bae, Y; Zhang, P; Achim, C; Beratan, DN; Waldeck, DH, Effects of the Backbone and Chemical Linker on the Molecular Conductance of Nucleic Acid Duplexes., Journal of the American Chemical Society, vol. 139 no. 19 (May, 2017), pp. 6726-6735 [doi]  [abs]
  105. Yuly, JL; Zhang, P; Ru, X; Terai, K; Singh, N; Beratan, DN, Efficient and reversible electron bifurcation with either normal or inverted potentials at the bifurcating cofactor, Chem, vol. 7 no. 7 (July, 2021), pp. 1870-1886 [doi]  [abs]
  106. Yuly, JL; Lubner, CE; Zhang, P; Beratan, DN; Peters, JW, Electron bifurcation: progress and grand challenges., Chemical communications (Cambridge, England), vol. 55 no. 79 (October, 2019), pp. 11823-11832 [doi]  [abs]
  107. Zhang, P; Yuly, JL; Lubner, CE; Mulder, DW; King, PW; Peters, JW; Beratan, DN, Electron Bifurcation: Thermodynamics and Kinetics of Two-Electron Brokering in Biological Redox Chemistry., Accounts of chemical research, vol. 50 no. 9 (September, 2017), pp. 2410-2417 [doi]  [abs]
  108. Valdiviezo, J; Zhang, P; Beratan, DN, Electron ratcheting in self-assembled soft matter., The Journal of chemical physics, vol. 155 no. 5 (August, 2021), pp. 055102 [doi]  [abs]
  109. Kawatsu, T; Beratan, DN, Electron transfer between cofactors in protein domains linked by a flexible tether, Chemical Physics, vol. 326 no. 1 (July, 2006), pp. 259-269, Elsevier BV, ISSN 0301-0104 [pdf], [doi]  [abs]
  110. Liang, ZX; Kurnikov, IV; Nocek, JM; Mauk, AG; Beratan, DN; Hoffman, BM, Electron transfer between cytochrome b5 and a suite of myoglobin surface-charge mutants; Introduction of a funtional-docking algorithm for dynamically-docked protein-protein complexes, J. Am. Chem. Soc., vol. 126 no. 9 (2004), pp. 2785-2798, ISSN 0002-7863 [pdf], [doi]  [abs]
  111. Teo, RD; Terai, K; Migliore, A; Beratan, DN, Electron transfer characteristics of 2'-deoxy-2'-fluoro-arabinonucleic acid, a nucleic acid with enhanced chemical stability., Physical chemistry chemical physics : PCCP, vol. 20 no. 41 (November, 2018), pp. 26063-26067 [doi]  [abs]
  112. Skourtis, SS; Beratan, DN, Electron transfer contact maps, Journal of Physical Chemistry B, vol. 101 no. 7 (February, 1997), pp. 1215-1234, American Chemical Society (ACS) [pdf], [doi]  [abs]
  113. Risser, SM; Beratan, DN; Meade, TJ, Electron Transfer in DNA: Predictions of Exponential Growth and Decay of Coupling with Donor-Acceptor Distance, Journal of the American Chemical Society, vol. 115 no. 6 (March, 1993), pp. 2508-2510, American Chemical Society (ACS), ISSN 0002-7863 [Gateway.cgi], [doi]
  114. Venkatramani, R; Keinan, S; Balaeff, A; Beratan, DN, Electron transfer in nucleic acids: Black, white, and gray, Coord. Chem. Revs. no. 255 (2011), pp. 635-648
  115. Zusman, LD; Beratan, DN, Electron transfer in the photosynthetic reaction center: mechanistic implications of mutagenesis studies., Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, vol. 54A no. 9 (August, 1998), pp. 1211-1218, ISSN 1386-1425 [9734088], [doi]  [abs]
  116. Zusman, LD; Beratan, DN, Electron transfer in three-center chemical systems, Journal of Chemical Physics, vol. 110 no. 21 (June, 1999), pp. 10468-10481, AIP Publishing [doi]  [abs]
  117. Zusman, LD; Beratan, DN, Electron transfer in three-state systems, J. Chem. Phys., vol. 110 no. 21 (1999), pp. 10468-10481 [GetPDFServlet]  [abs]
  118. Beratan, D; Skourtis, S, Electron transfer mechanisms., Current opinion in chemical biology, vol. 2 no. 2 (April, 1998), pp. 235-243 [pdf], [doi]  [abs]
  119. Yue, Y; Grusenmeyer, T; Ma, Z; Zhang, P; Schmehl, RH; Beratan, DN; Rubtsov, IV, Electron transfer rate modulation in a compact Re(I) donor-acceptor complex., Dalton transactions (Cambridge, England : 2003), vol. 44 no. 18 (May, 2015), pp. 8609-8616, ISSN 1477-9226 [doi]  [abs]
  120. Mendis, KC; Li, X; Valdiviezo, J; Banziger, SD; Zhang, P; Ren, T; Beratan, DN; Rubtsov, IV, Electron transfer rate modulation with mid-IR in butadiyne-bridged donor-bridge-acceptor compounds., Physical chemistry chemical physics : PCCP, vol. 26 no. 3 (January, 2024), pp. 1819-1828 [doi]  [abs]
  121. Winkler, JR; Gray, HB; Prytkova, TR; Kurnikov, IV; Beratan, DN, Electron Transfer through Proteins, in Bioelectronics, edited by I. Willner and E. Katz (May, 2005), pp. 15-33, Wiley-VCH Verlag GmbH & Co. KGaA [doi]
  122. Onuchic, JN; De Andrade, PCP; Beratan, DN, Electron tunneling pathways in proteins: A method to compute tunneling matrix elements in very large systems, The Journal of Chemical Physics, vol. 95 no. 2 (January, 1991), pp. 1131-1138, AIP Publishing, ISSN 0021-9606 [GetPDFServlet], [doi]  [abs]
  123. Beratan, DN; Onuchic, JN, Electron tunneling pathways in proteins: influences on the transfer rate., Photosynthesis research, vol. 22 no. 3 (December, 1989), pp. 173-186, ISSN 0166-8595 [doi]  [abs]
  124. Beratan, DN; Onuchic, JN; Hopfield, JJ, Electron tunneling through covalent and noncovalent pathways in proteins, The Journal of Chemical Physics, vol. 86 no. 8 (January, 1987), pp. 4488-4498, AIP Publishing, ISSN 0021-9606 [GetPDFServlet], [doi]  [abs]
  125. Beratan, DN, Electron Tunneling through Rigid Molecular Bridges: Bicyclo[2.2.2]octane, Journal of the American Chemical Society, vol. 108 no. 15 (January, 1986), pp. 4321-4326, American Chemical Society (ACS), ISSN 0002-7863 [pdf], [doi]  [abs]
  126. Dunlap-Shohl, WA; Tabassum, N; Zhang, P; Shiby, E; Beratan, DN; Waldeck, DH, Electron-donating functional groups strengthen ligand-induced chiral imprinting on CsPbBr3 quantum dots., Scientific reports, vol. 14 no. 1 (January, 2024), pp. 336 [doi]  [abs]
  127. BERATAN, DN; ONUCHIC, JN, ELECTRON-TRANSFER - FROM MODEL COMPOUNDS TO PROTEINS, ADVANCES IN CHEMISTRY SERIES no. 228 (January, 1991), pp. 71-90, AMER CHEMICAL SOC, ISSN 0065-2393 [Gateway.cgi]
  128. Beratan, DN; Onuchic, JN; Winkler, JR; Gray, HB, Electron-tunneling pathways in proteins., Science (New York, N.Y.), vol. 258 no. 5089 (December, 1992), pp. 1740-1741, ISSN 0036-8075 [1334572], [doi]
  129. Beratan, DN; Nelson Onuchic, J; Betts, JN; Bowler, BE; Gray, HB, Electron-Tunneling Pathways in Ruthenated Proteins, Journal of the American Chemical Society, vol. 112 no. 22 (January, 1990), pp. 7915-7921, American Chemical Society (ACS), ISSN 0002-7863 [doi]  [abs]
  130. Risser, SM; Beratan, DN; Onuchic, JN, Electronic coupling in starburst dendrimers, J. Phys. Chem., vol. 97 no. 17 (1993), pp. 4523-4527, ISSN 0022-3654 [pdf]  [abs]
  131. Risser, SM; Beratan, DN; Onuchic, JN, Electronic coupling in starburst dendrimers: Connectivity, disorder, and finite size effects in macromolecular Bethe lattices, Journal of Physical Chemistry, vol. 97 no. 17 (January, 1993), pp. 4523-4527, American Chemical Society (ACS), ISSN 0022-3654 [doi]  [abs]
  132. BERATAN, DN, ELECTRONIC HYPERPOLARIZABILITY AND CHEMICAL-STRUCTURE, ACS SYMPOSIUM SERIES, vol. 455 (1991), pp. 89-102
  133. Hopfield, JJ; Onuchic, JN; Beratan, DN, Electronic shift register memory based on molecular electron-transfer reactions, Journal of Physical Chemistry, vol. 93 no. 17 (January, 1989), pp. 6350-6357, American Chemical Society (ACS), ISSN 0022-3654 [pdf], [doi]  [abs]
  134. Wolak, MA; Balaeff, A; Gutmann, S; Helmrich, HJ; Vosloo, R; Beerbom, MM; Wierzbinski, E; Waldeck, DH; Bezer, S; Achim, C; Beratan, DN; Schlaf, R, Electronic structure of self-assembled peptide nucleic acid thin films, Journal of Physical Chemistry C, vol. 115 no. 34 (September, 2011), pp. 17123-17135, American Chemical Society (ACS), ISSN 1932-7447 [doi]  [abs]
  135. Liang, ZX; Nocek, JM; Kurnikov, IV; Beratan, DN; Hoffman, BM, Electrostatic control of electron transfer between myoglobin and cytochrome b5: Effect of methylating the heme propionates of Zn-myoglobin [16], Journal of the American Chemical Society, vol. 122 no. 14 (April, 2000), pp. 3552-3553, American Chemical Society (ACS), ISSN 0002-7863 [pdf], [doi]
  136. Zheng, L; Migliore, A; Beratan, DN, Electrostatic Field-Induced Oscillator Strength Focusing in Molecules., The journal of physical chemistry. B, vol. 124 no. 29 (July, 2020), pp. 6376-6388 [doi]  [abs]
  137. Hu, X; Beratan, DN; Yang, W, Emergent strategies for inverse molecular design, Science in China B: Chemistry, vol. 52 no. 52 (2009), pp. 1769-1776, Springer Nature, ISSN 1006-9291 [doi]  [abs]
  138. Yuly, JL; Zhang, P; Beratan, DN, Energy transduction by reversible electron bifurcation, Current Opinion in Electrochemistry, vol. 29 (October, 2021) [doi]  [abs]
  139. Seefeldt, LC; Hoffman, BM; Peters, JW; Raugei, S; Beratan, DN; Antony, E; Dean, DR, Energy Transduction in Nitrogenase., Accounts of chemical research, vol. 51 no. 9 (September, 2018), pp. 2179-2186 [doi]  [abs]
  140. Liu, C; Xiang, L; Zhang, Y; Zhang, P; Beratan, DN; Li, Y; Tao, N, Engineering nanometre-scale coherence in soft matter., Nature chemistry, vol. 8 no. 10 (October, 2016), pp. 941-945 [doi]  [abs]
  141. Polizzi, NF; Jiang, T; Beratan, DN; Therien, MJ, Engineering opposite electronic polarization of singlet and triplet states increases the yield of high-energy photoproducts., Proceedings of the National Academy of Sciences of the United States of America, vol. 116 no. 29 (July, 2019), pp. 14465-14470 [doi]  [abs]
  142. Wang, Y; King, JR; Wu, P; Pelzman, DL; Beratan, DN; Toone, EJ, Enthalpic signature of methonium desolvation revealed in a synthetic host-guest system based on cucurbit[7]uril., Journal of the American Chemical Society, vol. 135 no. 16 (April, 2013), pp. 6084-6091 [23510488], [doi]  [abs]
  143. Y. Wang, J.R. King, P. Wu, D.L. Pelzman, D.N. Beratan, and E.J. Toone, Enthalpic signature of methonium desolvation revealed in a synthetic host-guest system based on curcurbit[7]uril, J. Am. Chem. Soc. no. 135 (2013), pp. 6084-6091
  144. Goldsmith, MR; Jayasuriya, N; Beratan, DN; Wipf, P, Erratum: Optical rotation of noncovalent aggregates (Journal of the American Chemical Society (2003) 125 (15696-15697)), Journal of the American Chemical Society, vol. 126 no. 30 (August, 2004), pp. 9464, American Chemical Society (ACS) ((Addition/Correction) DOI: 10.1021/ja047614e.) [ja047614e], [doi]
  145. Yue, Y; Grusenmeyer, T; Ma, Z; Zhang, P; Pham, TT; Mague, JT; Donahue, JP; Schmehl, RH; Beratan, DN; Rubtsov, IV, 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, vol. 117 no. 49 (December, 2013), pp. 15903-15916 [24117405], [doi]  [abs]
  146. Venkatramani, R; Davis, KL; Wierzbinski, E; Bezer, S; Balaeff, A; Keinan, S; Paul, A; Kocsis, L; Beratan, DN; Achim, C; Waldeck, DH, Evidence for a near-resonant charge transfer mechanism for double-stranded peptide nucleic acid., Journal of the American Chemical Society, vol. 133 no. 1 (January, 2011), pp. 62-72 [21141966], [doi]  [abs]
  147. Nayak, A; Park, J; De Mey, K; Hu, X; Beratan, DN; Clays, K; Therien, MJ, Excited-State Dynamics and Nonlinear Optical Properties of Hyperpolarizable Chromophores Based on Conjugated Bis(terpyridyl)Ru(II) and Palladium and Platinum Porphyrinic Components: Impact of Heavy Metals upon Supermolecular Electro-Optic Properties., Inorganic chemistry, vol. 60 no. 20 (October, 2021), pp. 15404-15412 [doi]  [abs]
  148. Balabin, IA; Hu, X; Beratan, DN, Exploring biological electron transfer pathway dynamics with the Pathways plugin for VMD., Journal of computational chemistry, vol. 33 no. 8 (March, 2012), pp. 906-910 [22298319], [doi]  [abs]
  149. Balamurugan, D; Yang, W; Beratan, DN, Exploring chemical space with discrete, gradient, and hybrid optimization methods., The Journal of chemical physics, vol. 129 no. 17 (November, 2008), pp. 174105 [19045331], [doi]  [abs]
  150. Zuber, G; Wipf, P; Beratan, DN, Exploring the optical activity tensor by anisotropic Rayleigh optical activity scattering., Chemphyschem : a European journal of chemical physics and physical chemistry, vol. 9 no. 2 (February, 2008), pp. 265-271 [18219646], [doi]  [abs]
  151. Beratan, DN; Hopfield, JJ, Failure of the Born-Oppenheimer and Franck-Condon approximations for long distance electron transfer rate calculations, The Journal of Chemical Physics, vol. 81 no. 12 (January, 1984), pp. 5753-5759, AIP Publishing, ISSN 0021-9606 [GetPDFServlet], [doi]  [abs]
  152. Skourtis, SS; Prytkova, T; Beratan, DN, Flavin Charge Transfer Transitions Assist DNA Photolyase Electron Transfer., AIP conference proceedings, vol. 963 (January, 2007), pp. 674-677, ISSN 0094-243X [23226907], [doi]  [abs]
  153. Carias, H; Beratan, DN; Skourtis, SS, Floquet analysis for vibronically modulated electron tunneling., The journal of physical chemistry. B, vol. 115 no. 18 (May, 2011), pp. 5510-5518 [21476504], [doi]  [abs]
  154. Skourtis, SS; Waldeck, DH; Beratan, DN, Fluctuations in biological and bioinspired electron-transfer reactions., Annual review of physical chemistry, vol. 61 no. 61 (January, 2010), pp. 461-485 [20192814], [doi]  [abs]
  155. Kurnikov, IV; Charnley, AK; Beratan, DN, From ATP to electron transfer: Electrostatics and free-energy transduction in nitrogenase, Journal of Physical Chemistry B, vol. 105 no. 23 (June, 2001), pp. 5359-5367, American Chemical Society (ACS), ISSN 1089-5647 [pdf], [doi]  [abs]
  156. Yue, Y; Grusenmeyer, T; Ma, Z; Zhang, P; Schmehl, RH; Beratan, DN; Rubtsov, IV, Full-electron ligand-to-ligand charge transfer in a compact Re(I) complex., The journal of physical chemistry. A, vol. 118 no. 45 (November, 2014), pp. 10407-10415, ISSN 1089-5639 [doi]  [abs]
  157. Zheng, J; Kang, YK; Therien, MJ; Beratan, DN, Generalized Mulliken-Hush analysis of electronic coupling interactions in compressed pi-stacked porphyrin-bridge-quinone systems., Journal of the American Chemical Society, vol. 127 no. 32 (August, 2005), pp. 11303-11310, ISSN 0002-7863 [16089459], [doi]  [abs]
  158. Skourtis, SS; Beratan, DN, Guest editorial: Electron transfer, Molecular Simulation, vol. 32 no. 9 (August, 2006), pp. 675-676, Informa UK Limited, ISSN 0892-7022 [doi]
  159. Beratan, DN; Balabin, IA, Heme-copper oxidases use tunneling pathways., Proceedings of the National Academy of Sciences of the United States of America, vol. 105 no. 2 (January, 2008), pp. 403-404 [18180451], [doi]
  160. Parks, JM; Kondru, RK; Hua, H; Beratan, DN; Yang, W, Hepatitis C virus NS5B polymerase: Important roles of the internal energy and van der Waals interactions from QM/MM calculations, J.Phys.Chem.B no. 112 (2008), pp. 3168-3176
  161. Parks, JM; Kondru, RK; Hu, H; Beratan, DN; Yang, W, Hepatitis C virus NS5B polymerase: QM/MM calculations show the important role of the internal energy in ligand binding., The journal of physical chemistry. B, vol. 112 no. 10 (March, 2008), pp. 3168-3176, ISSN 1520-6106 [18271573], [doi]  [abs]
  162. Skourtis, SS; Beratan, DN, High and low resolution theories of protein electron transfer, Journal of Biological Inorganic Chemistry, vol. 2 no. 3 (January, 1997), pp. 378-386, Springer Nature [pdf], [doi]  [abs]
  163. Kurnikov, IV; Tong, GSM; Madrid, M; Beratan, DN, Hole size and energetics in double helical DNA: Competition between quantum delocalization and solvation localization, Journal of Physical Chemistry B, vol. 106 no. 1 (January, 2002), pp. 7-10, American Chemical Society (ACS), ISSN 1089-5647 [pdf], [doi]  [abs]
  164. Ma, Z; Lin, Z; Lawrence, CM; Rubtsov, IV; Antoniou, P; Skourtis, SS; Zhang, P; Beratan, DN, How can infra-red excitation both accelerate and slow charge transfer in the same molecule?, Chemical science, vol. 9 no. 30 (August, 2018), pp. 6395-6405 [doi]  [abs]
  165. Liao, J-L; Beratan, DN, How does protein architecture facilitate the transduction of ATP chemical-bond energy into mechanical work? The cases of nitrogenase and ATP binding-cassette proteins., Biophysical journal, vol. 87 no. 2 (August, 2004), pp. 1369-1377, ISSN 0006-3495 [15298939], [doi]  [abs]
  166. Yuan, L; Seo, J-S; Kang, NS; Keinan, S; Steele, SE; Michelotti, GA; Wetsel, WC; Beratan, DN; Gong, Y-D; Lee, TH; Hong, J, Identification of 3-hydroxy-2-(3-hydroxyphenyl)-4H-1-benzopyran-4-ones as isoform-selective PKC-zeta inhibitors and potential therapeutics for psychostimulant abuse., Mol Biosyst, vol. 5 no. 9 (September, 2009), pp. 927-930 [19668856], [doi]  [abs]
  167. L. Yuan, J. Seo, N.S. Kang, S. Keinan, S.E. Steele, G.A. Michelotti, W.C. Wetsel, D.N. Beratan, Y-D. Gong, T.H. Lee and J. Hong, Identification of 3-Hydroxy-2-(3-Hydroxyphenyl)-4H-1-Benzopyran-4-Ones as Isoform-Selective PKC-ζ Inhibitors and Potential Therapeutics for Psychostimulant Abuse, Mol. BioSyst no. 5 (2009), pp. 927-930
  168. Liu, R; Bloom, BP; Waldeck, DH; Zhang, P; Beratan, DN, Improving Solar Cell Performance Using Quantum Dot Triad Charge-Separation Engines, Journal of Physical Chemistry C, vol. 122 no. 11 (March, 2018), pp. 5924-5934, American Chemical Society (ACS) [doi]  [abs]
  169. 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]
  170. Skourtis, SS; Waldeck, DH; Beratan, DN, Inelastic electron tunneling erases coupling-pathway interferences, Journal of Physical Chemistry B, vol. 108 no. 40 (October, 2004), pp. 15511-15518, American Chemical Society (ACS), ISSN 1520-6106 [doi]  [abs]
  171. Beratan, DN, Influence of gap states on the nonresonant second hyperpolarizabilities of conjugated organic polymers, Journal of physical chemistry, vol. 93 no. 10 (January, 1989), pp. 3915-3920, American Chemical Society (ACS) [pdf], [doi]  [abs]
  172. Beratan, DN; Onuchic, JN; Hopfield, JJ, Information storage at the molecular level: the design of a molecular shift register memory, Journal of the British Interplanetary Society, vol. 42 (1989), pp. 468-473
  173. Keinan, S; Nocek, JM; Hoffman, BM; Beratan, DN, Interfacial hydration, dynamics and electron transfer: multi-scale ET modeling of the transient [myoglobin, cytochrome b5] complex., Physical chemistry chemical physics : PCCP, vol. 14 no. 40 (October, 2012), pp. 13881-13889 [22955681], [doi]  [abs]
  174. Chowdhury, SN; Zhang, P; Beratan, DN, Interference between Molecular and Photon Field-Mediated Electron Transfer Coupling Pathways in Cavities br, JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2022) [doi]
  175. Chowdhury, SN; Zhang, P; Beratan, DN, Interference between Molecular and Photon Field-Mediated Electron Transfer Coupling Pathways in Cavities., The journal of physical chemistry letters, vol. 13 no. 42 (October, 2022), pp. 9822-9828 [doi]  [abs]
  176. Sun, R; Park, KS; Comstock, AH; McConnell, A; Chen, Y-C; Zhang, P; Beratan, D; You, W; Hoffmann, A; Yu, Z-G; Diao, Y; Sun, D, Inverse chirality-induced spin selectivity effect in chiral assemblies of π-conjugated polymers., Nature materials (March, 2024) [doi]  [abs]
  177. De Vleeschouwer, F; Yang, W; Beratan, DN; Geerlings, P; De Proft, F, Inverse design of molecules with optimal reactivity properties: acidity of 2-naphthol derivatives., Physical chemistry chemical physics : PCCP, vol. 14 no. 46 (December, 2012), pp. 16002-16013 [23089917], [doi]  [abs]
  178. Xiao, D; Yang, W; Beratan, DN, Inverse molecular design in a tight-binding framework., The Journal of chemical physics, vol. 129 no. 4 (July, 2008), pp. 044106 [18681633], [doi]  [abs]
  179. Kuhn, C; Beratan, DN, Inverse strategies for molecular design, Journal of Physical Chemistry, vol. 100 no. 25 (June, 1996), pp. 10595-10599, American Chemical Society (ACS), ISSN 0022-3654 [pdf], [doi]  [abs]
  180. Keinan, S; Venkatramani, R; Balaeff, A; Beratan, DN, Is MD geometry sampling sufficient for nucleobase electronic structure analysis of et reactions? Comparing classical MD and QM/MM methods, Journal of Physical Chemistry C, vol. 114 no. 48 (December, 2010), pp. 20496-20502, American Chemical Society (ACS), ISSN 1932-7447 [doi]  [abs]
  181. Nayak, A; Park, J; De Mey, K; Hu, X; Duncan, TV; Beratan, DN; Clays, K; Therien, MJ, Large Hyperpolarizabilities at Telecommunication-Relevant Wavelengths in Donor-Acceptor-Donor Nonlinear Optical Chromophores., ACS central science, vol. 2 no. 12 (December, 2016), pp. 954-966 [doi]  [abs]
  182. Georgieva, ZN; Zhang, Z; Zhang, P; Bloom, BP; Beratan, DN; Waldeck, DH, Ligand Coverage and Exciton Delocalization Control Chiral Imprinting in Perovskite Nanoplatelets, Journal of Physical Chemistry C, vol. 126 no. 37 (January, 2022), pp. 15986-15995 [doi]  [abs]
  183. Bloom, BP; Zhao, LB; Wang, Y; Waldeck, DH; Liu, R; Zhang, P; Beratan, DN, Ligand-induced changes in the characteristic size-dependent electronic energies of CdSe nanocrystals, Journal of Physical Chemistry C, vol. 117 no. 43 (October, 2013), pp. 22401-22411, American Chemical Society (ACS), ISSN 1932-7447 [Gateway.cgi], [doi]  [abs]
  184. Beratan, DN; Onuchic, JN; Hopfield, JJ, Limiting forms of the tunneling matrix element in the long distance bridge mediated electron transfer problem, The Journal of Chemical Physics, vol. 83 no. 10 (January, 1985), pp. 5325-5329, AIP Publishing, ISSN 0021-9606 [GetPDFServlet], [doi]  [abs]
  185. Kazmin, D; Prytkova, T; Cook, CE; Wolfinger, R; Chu, T-M; Beratan, D; Norris, JD; Chang, C-Y; McDonnell, DP, Linking ligand-induced alterations in androgen receptor structure to differential gene expression: a first step in the rational design of selective androgen receptor modulators., Mol Endocrinol, vol. 20 no. 6 (June, 2006), pp. 1201-1217, ISSN 0888-8809 [16574741], [doi]  [abs]
  186. Luken, WL; Beratan, DN, Localized orbitals and the Fermi hole, Theoretica Chimica Acta, vol. 61 no. 3 (May, 1982), pp. 265-281, Springer Nature America, Inc, ISSN 0040-5744 [doi]  [abs]
  187. Cowan, JA; Upmacis, RK; Beratan, DN; Onuchic, JN; Gray, HB, Long-range electron transfer in myoglobin., Annals of the New York Academy of Sciences, vol. 550 (January, 1988), pp. 68-84, ISSN 0077-8923 [3245652], [doi]  [abs]
  188. Skourtis, SS; Waldeck, DH; Beratan, DN, Loss of Pathway Coherence in Inelastic Bridge-mediated Electron Transfer, J. Phys. Chem. B, vol. 108 no. 40 (2004), pp. 15511-15518, ISSN 1520-6106 [pdf], [doi]  [abs]
  189. Betts, JN; Beratan, DN; Onuchic, JN, Mapping Electron Tunneling Pathways: An Algorithm that Finds the “Minimum Length”/Maximum Coupling Pathway between Electron Donors and Acceptors in Proteins, Journal of the American Chemical Society, vol. 114 no. 11 (May, 1992), pp. 4043-4046, American Chemical Society (ACS), ISSN 0002-7863 [pdf], [doi]  [abs]
  190. Teo, RD; Wang, R; Smithwick, ER; Migliore, A; Therien, MJ; Beratan, DN, Mapping hole hopping escape routes in proteins., Proceedings of the National Academy of Sciences of the United States of America, vol. 116 no. 32 (August, 2019), pp. 15811-15816 [doi]  [abs]
  191. 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]
  192. Polizzi, NF; Therien, MJ; Beratan, DN, Mean First-Passage Times in Biology., Israel journal of chemistry, vol. 56 no. 9-10 (November, 2016), pp. 816-824 [doi]  [abs]
  193. Roy, S; Zheng, L; Silberbush, O; Engel, M; Atsmon-Raz, Y; Miller, Y; Migliore, A; Beratan, DN; Ashkenasy, N, Mechanism of Side Chain-Controlled Proton Conductivity in Bioinspired Peptidic Nanostructures., The journal of physical chemistry. B, vol. 125 no. 46 (November, 2021), pp. 12741-12752 [doi]  [abs]
  194. Lin, Z; Lawrence, CM; Xiao, D; Kireev, VV; Skourtis, SS; Sessler, JL; Beratan, DN; Rubtsov, IV, Modulating unimolecular charge transfer by exciting bridge vibrations., Journal of the American Chemical Society, vol. 131 no. 50 (December, 2009), pp. 18060-18062 (Highlighted in Chemical and & Engineering News 12/7/09; Nature Chemistry 12/11/09.) [19928957], [doi]  [abs]
  195. Onuchic, JN; Beratan, DN, Molecular Bridge Effects on Distant Charge Tunneling, Journal of the American Chemical Society, vol. 109 no. 22 (October, 1987), pp. 6771-6778, American Chemical Society (ACS), ISSN 0002-7863 [pdf], [doi]  [abs]
  196. Keinan, S; Therien, MJ; Beratan, DN; Yang, W, Molecular design of porphyrin-based nonlinear optical materials., The journal of physical chemistry. A, vol. 112 no. 47 (November, 2008), pp. 12203-12207 [18973325], [doi]  [abs]
  197. Waldeck, DH; Beratan, DN, Molecular electronics: observation of molecular rectification., Science (New York, N.Y.), vol. 261 no. 5121 (July, 1993), pp. 576-577, ISSN 0036-8075 [17758166], [doi]
  198. Beratan, DN, Multiple hops move electrons from bacteria to rocks., Proceedings of the National Academy of Sciences of the United States of America, vol. 118 no. 42 (October, 2021), pp. e2115620118 [doi]
  199. Teo, RD; Migliore, A; Beratan, DN, Mutation effects on charge transport through the p58c iron-sulfur protein., Chemical science, vol. 11 no. 27 (July, 2020), pp. 7076-7085 [doi]  [abs]
  200. Contreras García, J; Keinan, S; Beratan, DN; Yang, W; Johnson, ER; Chaudret, R, NCIPLOT: a program for plotting non-covalent interaction regions, J. Chem. Theory Comput., vol. 7 no. 7 (2011), pp. 625-632, ISSN 1549-9618 [21516178], [doi]  [abs]
  201. Perry, TL; Dickerson, A; Khan, AA; Kondru, RK; Beratan, DN; Wipf, P; Kelly, M; Hamann, MT, New peroxylactones from the Jamaican sponge Plakinastrella onkodes, with inhibitory activity against the AIDS opportunistic parasitic infection Toxoplasma gondii, Tetrahedron, vol. 57 no. 8 (February, 2001), pp. 1483-1487, Elsevier BV, ISSN 0040-4020 [pdf], [doi]  [abs]
  202. Beratan, DN; Onuchic, JN; Perry, JW, Nonlinear susceptibilities of finite conjugated organic polymers, Journal of Physical Chemistry, vol. 91 no. 11 (January, 1987), pp. 2696-2698, American Chemical Society (ACS), ISSN 0022-3654 [pdf], [doi]  [abs]
  203. Venkatramani, R; Keinan, S; Balaeff, A; Beratan, DN, Nucleic Acid Charge Transfer: Black, White and Gray., Coordination chemistry reviews, vol. 255 no. 7-8 (April, 2011), pp. 635-648, ISSN 0010-8545 [21528017], [doi]  [abs]
  204. Peters, JW; Beratan, DN; Schut, GJ; Adams, MWW, On the nature of organic and inorganic centers that bifurcate electrons, coupling exergonic and endergonic oxidation-reduction reactions., Chemical communications (Cambridge, England), vol. 54 no. 33 (April, 2018), pp. 4091-4099 [doi]  [abs]
  205. Polizzi, NF; Beratan, DN, Open-Access, Interactive Explorations for Teaching and Learning Quantum Dynamics, Journal of Chemical Education, vol. 92 no. 12 (November, 2015), pp. 2161-2164, American Chemical Society (ACS) [doi]  [abs]
  206. Beratan, DN; Kondru, RK; Wipf, P, Optical activity: From structure - Function to structure prediction, ACS Symposium Series, vol. 810 (January, 2002), pp. 104-118, ISSN 0097-6156 (J. Hicks, editor.) [doi]  [abs]
  207. Ribe, S; Kondru, RK; Beratan, DN; Wipf, P, Optical rotation computation, total synthesis, and stereochemistry assignment of the marine natural product pitiamide A, Journal of the American Chemical Society, vol. 122 no. 19 (May, 2000), pp. 4608-4617, American Chemical Society (ACS), ISSN 0002-7863 [pdf], [doi]  [abs]
  208. Goldsmith, M-R; Jayasuriya, N; Beratan, DN; Wipf, P, Optical rotation of noncovalent aggregates., Journal of the American Chemical Society, vol. 125 no. 51 (December, 2003), pp. 15696-15697, ISSN 0002-7863 [14677931], [doi]  [abs]
  209. Mukhopadhyay, P; Wipf, P; Beratan, DN, Optical signatures of molecular dissymmetry: combining theory with experiments to address stereochemical puzzles., Accounts of chemical research, vol. 42 no. 6 (June, 2009), pp. 809-819 [19378940], [doi]  [abs]
  210. Y. Xing, T-H. Park, R. Venkatramani, S. Keinan, D.N. Beratan, M.J. Therien, and E. Borguet, Optimizing single molecule conductivity of conjugated organic oligomers with conjugated carbodithioate linkers, J. Am. Chem. Soc. no. 132 (2010), pp. 7946-7956
  211. Xing, Y; Park, T-H; Venkatramani, R; Keinan, S; Beratan, DN; Therien, MJ; Borguet, E, Optimizing single-molecule conductivity of conjugated organic oligomers with carbodithioate linkers., Journal of the American Chemical Society, vol. 132 no. 23 (June, 2010), pp. 7946-7956 [20433175], [doi]  [abs]
  212. Kang, YK; Zheng, J; Rubtsov, IV; Beratan, DN; Therien, MJ, Orientational Dependence of Cofacial Porphyrin-Quinone Electronic Interactions within the Strong Coupling Regime, J. Am. Chem. Soc., vol. 123 no. 49 (2008), pp. 10456-10462 [doi]  [abs]
  213. Pastore, AJ; Teo, RD; Montoya, A; Burg, MJ; Twahir, UT; Bruner, SD; Beratan, DN; Angerhofer, A, Oxalate decarboxylase uses electron hole hopping for catalysis., The Journal of biological chemistry, vol. 297 no. 1 (July, 2021), pp. 100857 [doi]  [abs]
  214. Onuchic, JN; Beratan, DN; Winkler, JR; Gray, HB, Pathway analysis of protein electron-transfer reactions., Annual review of biophysics and biomolecular structure, vol. 21 (January, 1992), pp. 349-377, ISSN 1056-8700 [1326356], [doi]
  215. Curry, WB; Grabe, MD; Kurnikov, IV; Skourtis, SS; Beratan, DN; Regan, JJ; Aquino, AJ; Beroza, P; Onuchic, JN, Pathways, pathway tubes, pathway docking, and propagators in electron transfer proteins., Journal of bioenergetics and biomembranes, vol. 27 no. 3 (June, 1995), pp. 285-293, ISSN 0145-479X [8847342], [doi]  [abs]
  216. Balabin, IA; Beratan, DN; Skourtis, SS, Persistence of structure over fluctuations in biological electron-transfer reactions., Physical review letters, vol. 101 no. 15 (October, 2008), pp. 158102, ISSN 0031-9007 (Cover Article.) [18999647], [doi]  [abs]
  217. Ashfold, M; Bender, J; Beratan, DN; Bradforth, S; Cina, J; Datta, A; Dawlaty, J; Dill, R; Dodin, A; Duchi, M; Estergreen, L; Fleming, G; Frankcombe, T; Gate, G; Gessner, O; Ginsberg, N; Grieco, C; Haggmark, M; Hammes-Schiffer, S; Huxter, V; Kellogg, M; Korovina, N; Lee, Y; Mahl, J; Morenz, K; Ogilvie, J; Oliver, TAA; Penfold, T; Persson, P; Schwartz, B; Son, M; Stavros, V; Steen, C; Thompson, M; Wasielewski, M; Weiss, E; Woolley, J, Photo-induced electron transfer: general discussion., Faraday discussions, vol. 216 (July, 2019), pp. 434-459 [doi]
  218. Venkatramani, R; Zang, DY; Oh, C; Grote, J; Beratan, D, Photoconductivity and current-voltage characteristics of thin DNA films: Experiments and modeling, Proceedings of SPIE - The International Society for Optical Engineering, vol. 7403 (January, 2009), SPIE, ISSN 0277-786X [doi]  [abs]
  219. Polizzi, NF; Eibling, MJ; Perez-Aguilar, JM; Rawson, J; Lanci, CJ; Fry, HC; Beratan, DN; Saven, JG; Therien, MJ, Photoinduced Electron Transfer Elicits a Change in the Static Dielectric Constant of a de Novo Designed Protein., Journal of the American Chemical Society, vol. 138 no. 7 (February, 2016), pp. 2130-2133, ISSN 0002-7863 [doi]  [abs]
  220. Prytkova, TR; Beratan, DN; Skourtis, SS, Photoselected electron transfer pathways in DNA photolyase., Proceedings of the National Academy of Sciences of the United States of America, vol. 104 no. 3 (January, 2007), pp. 802-807, ISSN 0027-8424 [17209014], [doi]  [abs]
  221. Polizzi, NF; Skourtis, SS; Beratan, DN, Physical constraints on charge transport through bacterial nanowires., Faraday discussions, vol. 155 (January, 2012), pp. 43-62, ISSN 1359-6640 [22470966], [doi]  [abs]
  222. Hatcher, E; Balaeff, A; Keinan, S; Venkatramani, R; Beratan, DN, PNA versus DNA: effects of structural fluctuations on electronic structure and hole-transport mechanisms., Journal of the American Chemical Society, vol. 130 no. 35 (September, 2008), pp. 11752-11761 [18693722], [doi]  [abs]
  223. Bai, S; Zhang, P; Beratan, DN, Predicting Dexter Energy Transfer Interactions from Molecular Orbital Overlaps, Journal of Physical Chemistry C, vol. 124 no. 35 (September, 2020), pp. 18956-18960 [doi]  [abs]
  224. Hu, X; Xiao, D; Keinan, S; Asselberghs, I; Therien, MJ; Clays, K; Yang, W; Beratan, DN, Predicting the Frequency Dispersion of Electronic Hyperpolarizabilities on the Basis of Absorption Data and Thomas-Kuhn Sum Rules, J. Phys. Chem. C, vol. 114 no. 114 (2010), pp. 2349-2359, American Chemical Society (ACS), ISSN 1932-7447 [repository], [doi]  [abs]
  225. Skourtis, SS; Balabin, IA; Kawatsu, T; Beratan, DN, Protein dynamics and electron transfer: electronic decoherence and non-Condon effects., Proceedings of the National Academy of Sciences of the United States of America, vol. 102 no. 10 (March, 2005), pp. 3552-3557, ISSN 0027-8424 [15738409], [doi]  [abs]
  226. Beratan, DN; Betts, JN; Onuchic, JN, Protein electron transfer rates set by the bridging secondary and tertiary structure., Science (New York, N.Y.), vol. 252 no. 5010 (May, 1991), pp. 1285-1288, ISSN 0036-8075 [1656523], [doi]  [abs]
  227. Regan, JJ; Risser, SM; Beratan, DN; Onuchic, JN, Protein electron transport: Single versus multiple pathways, Journal of Physical Chemistry, vol. 97 no. 50 (January, 1993), pp. 13083-13088, American Chemical Society (ACS), ISSN 0022-3654 [pdf], [doi]  [abs]
  228. Zöllner, A; Pasquinelli, MA; Bernhardt, R; Beratan, DN, Protein phosphorylation and intermolecular electron transfer: a joint experimental and computational study of a hormone biosynthesis pathway., Journal of the American Chemical Society, vol. 129 no. 14 (April, 2007), pp. 4206-4216, ISSN 0002-7863 [17358057], [doi]  [abs]
  229. Bai, S; Zhang, P; Antoniou, P; Skourtis, SS; Beratan, DN, Quantum interferences among Dexter energy transfer pathways., Faraday discussions, vol. 216 (July, 2019), pp. 301-318 [doi]  [abs]
  230. Sun, K; Fang, C; Kang, M; Zhang, Z; Zhang, P; Beratan, DN; Brown, KR; Kim, J, Quantum Simulation of Polarized Light-Induced Electron Transfer with a Trapped-Ion Qutrit System., The journal of physical chemistry letters, vol. 14 no. 26 (July, 2023), pp. 6071-6077 [doi]  [abs]
  231. Beratan, DN; Onuchic, JN, Redox redux., Physical chemistry chemical physics : PCCP, vol. 14 no. 40 (October, 2012), pp. 13728 [22960628], [doi]
  232. 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]
  233. Jin, Y; Ru, X; Su, NQ; Mei, Y; Beratan, DN; Zhang, P; Yang, W, Revisiting the Hole Size in Double Helical DNA with Localized Orbital Scaling Corrections., The journal of physical chemistry. B, vol. 124 no. 16 (April, 2020), pp. 3428-3435 [doi]  [abs]
  234. Paul, A; Bezer, S; Venkatramani, R; Kocsis, L; Wierzbinski, E; Balaeff, A; Keinan, S; Beratan, DN; Achim, C; Waldeck, DH, Role of nucleobase energetics and nucleobase interactions in single-stranded peptide nucleic acid charge transfer., Journal of the American Chemical Society, vol. 131 no. 18 (May, 2009), pp. 6498-6507 [19382798], [doi]  [abs]
  235. Paul, ; Bezer, S; Venkatramani, R; Kocsis, L; Wierzbinski, E; Balaeff, A; Keinan, S; Beratan, DN; Achim, C; Waldeck, DH, Role of Nucleobase Energetics in Single Stranded Peptide Nucleic Acid Charge Transfer, J. Am. Chem. Soc no. 131 (2009), pp. 6498-6507
  236. Perry, JW; Stiegman, AE; Marder, SR; Coulter, DR; Beratan, DN; Brinza, DE; Klavetter, FL; Grubbs, RH, Second and third order nonlinear optical properties of conjugated molecules and polymers, Proceedings of SPIE-The Society of Photo-Optical Instrumentation Engineers, vol. 971 (1988), pp. 17-24, SPIE [doi]  [abs]
  237. Wolfgang, J; Risser, SM; Priyadarshy, S; Beratan, DN, Secondary structure conformations and long range electronic interactions in oligopeptides, J. Phys. Chem. B., vol. 101 no. 15 (1997), pp. 2987-2991, American Chemical Society (ACS) [pdf], [doi]  [abs]
  238. Migliore, A; Naaman, R; Beratan, DN, Sensing of molecules using quantum dynamics., Proceedings of the National Academy of Sciences of the United States of America, vol. 112 no. 19 (May, 2015), pp. E2419-E2428, ISSN 0027-8424 [doi]  [abs]
  239. Lin, J; Beratan, DN, Simulation of electron transfer between cytochrome C2 and the bacterial photosynthetic reaction center: Brownian dynamics analysis of the native proteins and double mutants., The journal of physical chemistry. B, vol. 109 no. 15 (April, 2005), pp. 7529-7534, ISSN 1520-6106 [16851864], [doi]  [abs]
  240. Galperin, M; Beratan, DN, Simulation of scanning tunneling microscope images of 1,3-cyclohexadiene bound to a silicon surface., The journal of physical chemistry. B, vol. 109 no. 4 (February, 2005), pp. 1473-1480, ISSN 1520-6106 [16851118], [doi]  [abs]
  241. Galperin, M; Beratan, DN, Simulation of STM images of 1,4 cyclohexadiene bound to a silicon surface, J. Phys. Chem B, vol. 109 no. 4 (2005), pp. 1473-1480, ISSN 1520-6106 [pdf], [doi]  [abs]
  242. He, W; Hatcher, E; Balaeff, A; Beratan, DN; Gil, RR; Madrid, M; Achim, C, Solution structure of a peptide nucleic acid duplex from NMR data: features and limitations., Journal of the American Chemical Society, vol. 130 no. 40 (October, 2008), pp. 13264-13273 [18781753], [doi]  [abs]
  243. Mukhopadhyay, P; Zuber, G; Goldsmith, M-R; Wipf, P; Beratan, DN, Solvent effect on optical rotation: A case study of methyloxirane in water., Chemphyschem : a European journal of chemical physics and physical chemistry, vol. 7 no. 12 (December, 2006), pp. 2483-2486, ISSN 1439-4235 [17072929], [doi]
  244. Onuchic, JN; Beratan, DN; Hopfield, JJ, Some aspects of electron-transfer reaction dynamics, Journal of Physical Chemistry, vol. 90 no. 16 (January, 1986), pp. 3707-3721, American Chemical Society (ACS), ISSN 0022-3654 [pdf], [doi]  [abs]
  245. Ben-Moshe, V; Nitzan, A; Skourtis, SS; Beratan, DN, Steady-state theory of current transfer, Journal of Physical Chemistry C, vol. 114 no. 17 (May, 2010), pp. 8005-8013, American Chemical Society (ACS), ISSN 1932-7447 [repository], [doi]  [abs]
  246. Beratan, DN; Skourtis, SS; Balabin, IA; Balaeff, A; Keinan, S; Venkatramani, R; Xiao, D, Steering electrons on moving pathways., Accounts of chemical research, vol. 42 no. 10 (October, 2009), pp. 1669-1678 [19645446], [doi]  [abs]
  247. Virshup, AM; Contreras-García, J; Wipf, P; Yang, W; Beratan, DN, Stochastic voyages into uncharted chemical space produce a representative library of all possible drug-like compounds., Journal of the American Chemical Society, vol. 135 no. 19 (May, 2013), pp. 7296-7303 [23548177], [doi]  [abs]
  248. Beratan, DN, Strategies for the 'molecular engineering' of chemical, electronic, and optical devices, Proceedings of the Intersociety Energy Conversion Engineering Conference, vol. 3 (December, 1990), pp. 519-520  [abs]
  249. Rupakheti, C; Virshup, A; Yang, W; Beratan, DN, Strategy to discover diverse optimal molecules in the small molecule universe., Journal of chemical information and modeling, vol. 55 no. 3 (March, 2015), pp. 529-537, ISSN 1549-9596 [doi]  [abs]
  250. Kondru, RK; Wipf, P; Beratan, DN, Structural and Conformational Dependence of Optical Rotation Angles, Journal of Physical Chemistry A, vol. 103 no. 33 (August, 1999), pp. 6603-6611, American Chemical Society (ACS) [pdf], [doi]  [abs]
  251. Kuznetsov, AE; Beratan, DN, Structural and electronic properties of bare and capped Cd 33Se33 and Cd33Te33 quantum dots, Journal of Physical Chemistry C, vol. 118 no. 13 (April, 2014), pp. 7094-7109, American Chemical Society (ACS), ISSN 1932-7447 [doi]  [abs]
  252. Kuznetsov, AE; Balamurugan, D; Skourtis, SS; Beratan, DN, Structural and electronic properties of bare and capped Cd nSen/CdnTen Nanoparticles (n = 6, 9), Journal of Physical Chemistry C, vol. 116 no. 12 (March, 2012), pp. 6817-6830, American Chemical Society (ACS), ISSN 1932-7447 [doi]  [abs]
  253. Beratan, DN; Lee, MA; Allender, DW; Risser, S, Structural dependence of the pi-electron contributions to the optical second hyperpolarizability of linear conjugated organic molecules, Proceedings of SPIE - The International Society for Optical Engineering, vol. 1080 (July, 1989), pp. 101-107, SPIE [Gateway.cgi], [doi]  [abs]
  254. Kurnikov, IV; Zusman, LD; Kurnikova, MG; Farid, RS; Beratan, DN, Structural fluctuations, spin, reorganization energy, and tunneling energy control of intramolecular electron transfer: The surprising case of electron transfer in a d8-d8 bimetallic system, Chemtracts, vol. 11 no. 5 (May, 1998), pp. 359-365  [abs]
  255. Kurnikov, IV; Zusman, LD; Kurnikova, MG; Farid, RS; Beratan, DN, Structural fluctuations, spin, reorganization energy, and tunneling energy control of intramolecular electron transfer: The surprising case of electron transfer in a d8-d8 bimetallic system, Journal of the American Chemical Society, vol. 119 no. 24 (June, 1997), pp. 5690-5700, American Chemical Society (ACS) [pdf], [doi]  [abs]
  256. Zusman, LD; Beratan, DN, Structure of the electrical double layer in high-temperature superconductors. Origin of the dip in the double-layer capacitance near the superconducting transition, Journal of Physical Chemistry B, vol. 101 no. 36 (September, 1997), pp. 7095-7099, American Chemical Society (ACS) [pdf], [doi]  [abs]
  257. Perry, JL; Goldsmith, MR; Peterson, MA; Beratan, DN; Wozniak, G; Rüker, F; Simon, JD, Structure of the ochratoxin a binding site within human serum albumin, Journal of Physical Chemistry B, vol. 108 no. 43 (October, 2004), pp. 16960-16964, American Chemical Society (ACS), ISSN 1520-6106 [pdf], [doi]  [abs]
  258. Risser, SM; Beratan, DN; Marder, SR, Structure-Function Relationships for β, the First Molecular Hyperpolarizability, Journal of the American Chemical Society, vol. 115 no. 17 (August, 1993), pp. 7719-7728, American Chemical Society (ACS) [pdf], [doi]  [abs]
  259. Marder, SR; Cheng, LTA; Tiemann, BG; Beratan, DN, Structure/property relationships for molecular second-order nonlinear optics (Invited Paper), Proceedings of SPIE - The International Society for Optical Engineering, vol. 1560 (December, 1991), pp. 86-97, SPIE [GetPDFServlet], [doi]  [abs]
  260. Liu, KT; Song, FF; Beratan, DN; Zhang, P, Suppressing the entanglement growth in matrix product state evolution of quantum systems through nonunitary similarity transformations, Physical Review B, vol. 106 no. 10 (September, 2022) [doi]  [abs]
  261. Li, X; Valdiviezo, J; Banziger, SD; Zhang, P; Ren, T; Beratan, DN; Rubtsov, IV, Symmetry controlled photo-selection and charge separation in butadiyne-bridged donor-bridge-acceptor compounds., Physical chemistry chemical physics : PCCP, vol. 22 no. 17 (May, 2020), pp. 9664-9676 [doi]  [abs]
  262. Hammill, JT; Contreras García, J; Virshup, AM; Beratan, DN; Yang, W; Wipf, P, Synthesis and chemical diversity analysis of bicyclo[3.3.1]non-3-en-2-ones, Tetrahedron, vol. 66 no. 66 (2010), pp. 5852-5862, ISSN 0040-4020 [doi]  [abs]
  263. Kondru, RK; Lim, S; Wipf, P; Beratan, DN, Synthetic and model computational studies of molar rotation additivity for interacting chiral centers: a reinvestigation of van't Hoff's principle., Chirality, vol. 9 no. 5-6 (January, 1997), pp. 469-477, ISSN 0899-0042 [9329177], [doi]  [abs]
  264. Kondru, RK; Lim, S; Wipf, P; Beratan, DN, Synthetic and model computational studies of optical angle additivity for interacting chiral centers: A reinvestigation of van't Hoff's principle, Chirality, vol. 9 no. 5-6 (1997), pp. 468-477, ISSN 0899-0042 [PDFSTART], [doi]  [abs]
  265. 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]
  266. Zuber, G; Goldsmith, M-R; Hopkins, TD; Beratan, DN; Wipf, P, Systematic assignment of the configuration of flexible natural products by spectroscopic and computational methods: the bistramide C analysis., Organic letters, vol. 7 no. 23 (November, 2005), pp. 5269-5272, ISSN 1523-7060 [16268555], [doi]  [abs]
  267. Sang, Y; Mishra, S; Tassinari, F; Karuppannan, SK; Carmieli, R; Teo, RD; Migliore, A; Beratan, DN; Gray, HB; Pecht, I; Fransson, J; Waldeck, DH; Naaman, R, Temperature Dependence of Charge and Spin Transfer in Azurin., The journal of physical chemistry. C, Nanomaterials and interfaces, vol. 125 no. 18 (May, 2021), pp. 9875-9883 [doi]  [abs]
  268. Goldsmith, M-R; George, CB; Zuber, G; Naaman, R; Waldeck, DH; Wipf, P; Beratan, DN, The chiroptical signature of achiral metal clusters induced by dissymmetric adsorbates., Physical chemistry chemical physics : PCCP, vol. 8 no. 1 (January, 2006), pp. 63-67, ISSN 1463-9076 [16482245], [doi]  [abs]
  269. Rubtsov, IV; Kang, YK; Redmore, NP; Allen, RM; Zheng, J; Beratan, DN; Therien, MJ, The degree of charge transfer in ground and charge-separated states revealed by ultrafast visible pump/mid-IR probe spectroscopy., Journal of the American Chemical Society, vol. 126 no. 16 (April, 2004), pp. 5022-5023, ISSN 0002-7863 [15099057], [doi]  [abs]
  270. Skourtis, SS; Lin, J; Beratan, DN, The effects of bridge motion on electron transfer reactions mediated by tunneling, in Modern Methods for Theoretical Physical Chemistry of Biopolymers, edited by E.B. Starikov, J.P. Lewis and S. Tanaka (December, 2006), pp. 357-382, Elsevier [doi]  [abs]
  271. Lin, J; Balabin, IA; Beratan, DN, The nature of aqueous tunneling pathways between electron-transfer proteins., Science (New York, N.Y.), vol. 310 no. 5752 (November, 2005), pp. 1311-1313 [16311331], [doi]  [abs]
  272. Lee, M; Shephard, MJ; Risser, SM; Priyadarshy, S; Paddon-Row, MN; Beratan, DN, The nature of tunnel splitting mediated by stacked aromatics, Journal of Physical Chemistry A, vol. 104 no. 32 (August, 2000), pp. 7593-7599, American Chemical Society (ACS), ISSN 1089-5639 [pdf], [doi]  [abs]
  273. Jones, ML; Kurnikov, IV; Beratan, DN, The nature of tunneling pathway and average packing density models for protein-mediated electron transfer, Journal of Physical Chemistry A, vol. 106 no. 10 (March, 2002), pp. 2002-2006, American Chemical Society (ACS), ISSN 1089-5639 [pdf], [doi]  [abs]
  274. Wierzbinski, E; Venkatramani, R; Davis, KL; Bezer, S; Kong, J; Xing, Y; Borguet, E; Achim, C; Beratan, DN; Waldeck, DH, The single-molecule conductance and electrochemical electron-transfer rate are related by a power law., ACS nano, vol. 7 no. 6 (June, 2013), pp. 5391-5401 [23692478], [doi]  [abs]
  275. Skourtis, SS; Beratan, DN; Onuchic, JN, The two-state reduction for electron and hole transfer in bridge-mediated electron-transfer reactions, Chemical Physics, vol. 176 no. 2-3 (October, 1993), pp. 501-520, Elsevier BV, ISSN 0301-0104 [doi]  [abs]
  276. S.S. Skourtis and D.N. Beratan, Theories of structure-function relationships for bridge-mediated electron transfer, in Adv. Chem. Phys., vol. 106 (1999), pp. 377-452 (Chapter 8.)
  277. Skourtis, SS; Beratan, DN, Theories of structure-function relationships for bridge-mediated electron transfer reactions, Advances in Chemical Physics, vol. 106 (December, 1999), pp. 377-452, JOHN WILEY & SONS INC, ISSN 0065-2385 [doi]
  278. Nocek, JM; Zhou, JS; De Forest, S; Priyadarshy, S; Beratan, DN; Onuchic, JN; Hoffman, BM, Theory and Practice of Electron Transfer within Proteinminus signProtein Complexes: Application to the Multidomain Binding of Cytochrome c by Cytochrome c Peroxidase., Chemical reviews, vol. 96 no. 7 (November, 1996), pp. 2459-2490 [11848833], [doi]
  279. Kondru, RK; Wipf, P; Beratan, DN, Theory-assisted determination of absolute stereochemistry for complex natural products via computation of molar rotation angles [17], Journal of the American Chemical Society, vol. 120 no. 9 (March, 1998), pp. 2204-2205, American Chemical Society (ACS) [pdf], [doi]
  280. Zusman, LD; Beratan, DN, Three-state model for two-electron transfer reactions, Journal of Physical Chemistry A, vol. 101 no. 22 (May, 1997), pp. 4136-4141, American Chemical Society (ACS) [pdf], [doi]  [abs]
  281. Beratan, DN; Naaman, R; Waldeck, DH, Topics in Current Chemistry: Preface, Topics in Current Chemistry, vol. 298 (February, 2011), pp. ix-x, ISSN 0340-1022
  282. Zuber, G; Goldsmith, M-R; Beratan, DN; Wipf, P, Towards Raman optical activity calculations of large molecules., Chemphyschem : a European journal of chemical physics and physical chemistry, vol. 6 no. 4 (April, 2005), pp. 595-597, ISSN 1439-4235 [15881572], [doi]
  283. Lin, J; Hu, X; Zhang, P; Van Rynbach, A; Beratan, DN; Kent, CA; Mehl, BP; Papanikolas, JM; Meyer, TJ; Lin, W; Skourtis, SS; Constantinou, M, Triplet excitation energy dynamics in metal-organic frameworks, Journal of Physical Chemistry C, vol. 117 no. 43 (October, 2013), pp. 22250-22259, American Chemical Society (ACS), ISSN 1932-7447 [Gateway.cgi], [doi]  [abs]
  284. Lewis, FD; Liu, J; Weigel, W; Retting, W; Kurnikov, IV; Beratan, DN, Tunneling energy controls DNA electron transfer distance dependence, Proc. Natl. Acad. Sci. (USA), vol. 99 no. 20 (2002), pp. 12536-12541, ISSN 0027-8424 [12536], [doi]  [abs]
  285. Tong, GSM; Kurnikov, IV; Beratan, DN, Tunneling energy effects on GC oxidation in DNA, Journal of Physical Chemistry B, vol. 106 no. 9 (March, 2002), pp. 2381-2392, American Chemical Society (ACS), ISSN 1089-5647 [pdf], [doi]  [abs]
  286. Beratan, DN; Betts, JN; Onuchic, JN, Tunneling pathway and redox-state-dependent electronic couplings at nearly fixed distance in electron-transfer proteins, Journal of Physical Chemistry, vol. 96 no. 7 (January, 1992), pp. 2852-2855, American Chemical Society (ACS), ISSN 0022-3654 [pdf], [doi]  [abs]
  287. Onuchic, JN; Beratan, D, Tunneling pathways in proteins: From biology to molecular electronics, Proceedings of the Annual Conference on Engineering in Medicine and Biology no. pt 4 (December, 1990), pp. 1764-1765  [abs]
  288. Jianping, L; Beratan, DN, Tunneling while pulling: The dependence of tunneling current on end-to-end distance in a flexible molecule, Journal of Physical Chemistry A, vol. 108 no. 26 (July, 2004), pp. 5655-5661, American Chemical Society (ACS), ISSN 1089-5639 [doi]  [abs]
  289. Xiao, D; Skourtis, SS; Rubtsov, IV; Beratan, DN, Turning charge transfer on and off in a molecular interferometer with vibronic pathways., Nano letters, vol. 9 no. 5 (May, 2009), pp. 1818-1823 [19435376], [doi]  [abs]
  290. Ko, C-H; Zhu, Q; Tassinari, F; Bullard, G; Zhang, P; Beratan, DN; Naaman, R; Therien, MJ, Twisted molecular wires polarize spin currents at room temperature., Proceedings of the National Academy of Sciences of the United States of America, vol. 119 no. 6 (February, 2022), pp. e2116180119 [doi]  [abs]
  291. Lin, J; Balamurugan, D; Zhang, P; Skourtis, SS; Beratan, DN, Two-Electron Transfer Pathways., The journal of physical chemistry. B, vol. 119 no. 24 (June, 2015), pp. 7589-7597, ISSN 1520-6106 [doi]  [abs]
  292. Zusman, LD; Beratan, DN, Two-electron transfer reactions in polar solvents, Journal of Chemical Physics, vol. 105 no. 1 (January, 1996), pp. 165-176, AIP Publishing [GetPDFServlet], [doi]  [abs]
  293. Susumu, K; Fisher, JAN; Zheng, J; Beratan, DN; Yodh, AG; Therien, MJ, Two-photon absorption properties of proquinoidal D-A-D and A-D-A quadrupolar chromophores., The journal of physical chemistry. A, vol. 115 no. 22 (June, 2011), pp. 5525-5539 [21568299], [doi]  [abs]
  294. Beratan, DN; Hopfield, JJ; Onuchic, JN, Ultrasmall memories based on electron transfer reactions, Annual International Conference of the IEEE Engineering in Medicine and Biology - Proceedings, vol. 11 pt 4 (December, 1989), pp. 1322, IEEE [doi]  [abs]
  295. Yuly, JL; Zhang, P; Lubner, CE; Peters, JW; Beratan, DN, Universal free-energy landscape produces efficient and reversible electron bifurcation., Proceedings of the National Academy of Sciences of the United States of America, vol. 117 no. 35 (September, 2020), pp. 21045-21051 [doi]  [abs]
  296. Banziger, SD; Li, X; Valdiviezo, J; Zeller, M; Zhang, P; Beratan, DN; Rubtsov, IV; Ren, T, Unsymmetrical Bis-Alkynyl Complexes Based on Co(III)(cyclam): Synthesis, Ultrafast Charge Separation, and Analysis., Inorganic chemistry, vol. 58 no. 22 (November, 2019), pp. 15487-15497 [doi]  [abs]
  297. Kumar, K; Kurnikov, IV; Beratan, DN; Waldeck, DH; Zimmt, MB, Use of modern electron transfer theories to determine electronic coupling matrix elements in intramolecular systems, Journal of Physical Chemistry A, vol. 102 no. 28 (July, 1998), pp. 5529-5541, American Chemical Society (ACS) [pdf], [doi]  [abs]
  298. Antoniou, P; Ma, Z; Zhang, P; Beratan, DN; Skourtis, SS, Vibrational control of electron-transfer reactions: a feasibility study for the fast coherent transfer regime., Physical chemistry chemical physics : PCCP, vol. 17 no. 46 (December, 2015), pp. 30854-30866, ISSN 1463-9076 [doi]  [abs]
  299. Michaeli, K; Beratan, DN; Waldeck, DH; Naaman, R, Voltage-induced long-range coherent electron transfer through organic molecules., Proceedings of the National Academy of Sciences of the United States of America, vol. 116 no. 13 (March, 2019), pp. 5931-5936 [doi]  [abs]
  300. Lin, J; Balabin, IA; Beratan, DN, Water -mediated tunneling between proteins, Science, vol. 310 no. 5752 (2005), pp. 1311-1313 [pdf], [doi]  [abs]
  301. Risser, SM; Beratan, DN, What is the anharmonicity of a molecule's electronic wave function?, Journal of Physical Chemistry, vol. 99 no. 7 (January, 1995), pp. 1935-1942, American Chemical Society (ACS), ISSN 0022-3654 [pdf], [doi]  [abs]
  302. Zheng, L; Polizzi, NF; Dave, AR; Migliore, A; Beratan, DN, Where Is the Electronic Oscillator Strength? Mapping Oscillator Strength across Molecular Absorption Spectra., The journal of physical chemistry. A, vol. 120 no. 11 (March, 2016), pp. 1933-1943, ISSN 1089-5639 [doi]  [abs]
  303. Beratan, DN, Why Are DNA and Protein Electron Transfer So Different?, Annual review of physical chemistry, vol. 70 (June, 2019), pp. 71-97 [doi]  [abs]
  304. Ru, X; Crane, BR; Zhang, P; Beratan, DN, Why Do Most Aromatics Fail to Support Hole Hopping in the Cytochrome c Peroxidase-Cytochrome c Complex?, The journal of physical chemistry. B, vol. 125 no. 28 (July, 2021), pp. 7763-7773 [doi]  [abs]

Chapter in Book

  1. Zusman, LD; Beratan, DN, A three-state model for two-electron transfer reactions., ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, vol. 215 (1998), pp. U235-U235
  2. KUHN, C; BERATAN, DN, AN INVERSE STRATEGY FOR MOLECULAR DESIGN, ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, vol. 210 (1995), pp. 120-INOR
  3. J.N. Onuchic and D.N. Beratan, Appendix A: Electron transfer rate calculations, in Protein Electron Transfer, edited by D.S. Bendall (1996), pp. 273-283, bios Scientific Publishers, Oxford
  4. Balabin, IA; Kawatsu, T; Beratan, DN, Atomic scale simulations of sulfite oxidase structure and function, BIOPHYSICAL JOURNAL, vol. 88 no. 1 (2005), pp. 15A-15A
  5. D.N. Beratan and J.N. Onuchic, Chapter 2: The protein bridge between redox centers, in Protein Electron Transfer, edited by D.S. Bendall (1996), pp. 23-42, BIOS Scientific Publishers, Oxford
  6. Liao, JL; Beratan, DN, Computer modeling and simulation on ATP-driven large conformational change in proteins, BIOPHYSICAL JOURNAL, vol. 86 no. 1 (2004), pp. 89A-89A
  7. Balabin, L; Kawatsu, T; Beratan, DN, Conformational control of electron tunneling in sulfite oxidase, BIOPHYSICAL JOURNAL, vol. 86 no. 1 (2004), pp. 473A-473A
  8. D.N. Beratan, J.N. Onuchic and J.J. Hopfield, Design of a molecular memory device based on electron transfer reactions, in Molecular Electronics: Science and Technology (1989), pp. 331-357, Engineering Foundation, New York
  9. D.N. Beratan, J.N. Onuchic, and J.J. Hopefield, Design of a molecular memory device: the electron transfer shift register memory, in Towards the Biochip, edited by C. Nicolini (1990), pp. 107-118, World Publishing Company, New Jersey
  10. BERATAN, DN; ONUCHIC, JN; HOPFIELD, JJ, DESIGN OF A TRUE MOLECULAR ELECTRONIC DEVICE - THE ELECTRON-TRANSFER SHIFT REGISTER MEMORY, in Molecular Electronics - Biosensors and Diocomputers, edited by F.T. Hong, MOLECULAR ELECTRONICS : BIOSENSORS AND BIOCOMPUTERS (1989), pp. 353-360, Plenum Press, ISBN 0-306-43395-8
  11. BERATAN, DN; CHENG, LT; MARDER, SR; MURDOCH, J; PERRY, JW; TIEMANN, BG; TSENG, JCC; VANDOREMAELE, G, DESIGN OF NONLINEAR OPTICAL-MATERIALS, ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, vol. 202 (1991), pp. 173-BIOT
  12. Kawatsu, T; Beratan, DN, Diffusion controlled intra-molecular electron transfer in protein: A simple model of the sulfite oxidase, BIOPHYSICAL JOURNAL, vol. 86 no. 1 (2004), pp. 472A-472A
  13. Kurnikov, IV; Beratan, DN, Divide-and-conquer approach to calculate electronic response properties of macromolecules., ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, vol. 215 (1998), pp. U254-U254
  14. PRIYADARSHY, S; RISSER, SM; BERATAN, DN, DNA-MEDIATED LONG-RANGE ELECTRON-TRANSFER - BASES VS BACKBONE, ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, vol. 210 (1995), pp. 115-INOR
  15. ZUSMAN, LD; KURNIKOV, IV; BERATAN, DN; FARID, RS, DOES ELECTRON-TRANSFER THEORY EXPLAIN LARGE RATE DIFFERENCES IN SINGLET AND TRIPLE EXCITED-STATE ELECTRON-TRANSFER REACTIONS, ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, vol. 210 (1995), pp. 121-INOR
  16. Casimiro, DR; Beratan, DN; Onuchic, JN; Winkler, JR; Gray, HB, Donor-acceptor electronic coupling in ruthenium-modified heme proteins, in Mechanistic Bioinorganic Chemistry, ACS Symp. Series, edited by Thorp, HH; Pecoraro, VL, MECHANISTIC BIOINORGANIC CHEMISTRY, vol. 246 (January, 1995), pp. 471-485, AMER CHEMICAL SOC, ISBN 0-8412-3062-5
  17. BERATAN, DN; RISSER, SM, DONOR-ACCEPTOR INTERACTIONS IN COMPLEX METAL-CONTAINING MOLECULES, ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, vol. 206 (1993), pp. 483-INOR
  18. BERATAN, DN; ONUCHIC, JN, DYNAMICAL EFFECTS ON BIMOLECULAR CHARGE-TRANSFER REACTIONS, ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, vol. 195 (1988), pp. 171-PHYS
  19. KURNIKOV, IV; BERATAN, DN, EFFECTIVE HAMILTONIAN APPROACH TO PROTEIN-MEDIATED ELECTRON-TRANSFER, ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, vol. 210 (1995), pp. 119-INOR
  20. Zusman, LD; Beratan, DN, Electron transfer in the photosynthetic reaction center: Mechanistic implications of mutagenesis studies., ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, vol. 215 (1998), pp. U190-U190
  21. G.C. Walker and D.N. Beratan, Electron Transfer Reactions, in "Electron Transfer Reactions", edited by J. Moore and N. Spencer (2001), Institute of Physics Press
  22. D.N. Beratan and S.S. Skourtis, Electron transfer through proteins, in Encyclopedia of Biophysics, edited by G. Roberts, ed (2013), pp. 625-630, Springer Verlag
  23. D.N. Beratan and S.S. Skourtis, Electron transfer through proteins, in Encyclopedia of Biophysics (2011), Springer Verlag
  24. D.N. Beratan and J.N. Onuchic, Electron tunneling pathways: from model compounds to proteins, in ACS Advance in Chemistry Series volume 228, Electron transfer in organic, and biological systems, edited by J.R. Bolton, N. Mataga, G. McLendon (1991), pp. 71-90
  25. D.N. Beratan and S.S. Skourtis, Electron tunneling through proteins, in Encyclopedia of Biophysics (In Press) (2010), Springer Press
  26. ONUCHIC, JN; BERATAN, DN; JORAN, AD; LELAND, BL; HOPFIELD, JJ, ELECTRON-TRANSFER IN PHOTOSYNTHETIC MODEL SYSTEMS - EXPERIMENTS AND THEORY, ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, vol. 192 (1986), pp. 363-INOR
  27. SKOURTIS, SS; BERATAN, DN, ELECTRON-TRANSFER RAMACHANDRAN PLOTS - STRUCTURAL MOTIFS AND ELECTRON PROPAGATION IN PROTEINS, ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, vol. 210 (1995), pp. 117-INOR
  28. ONUCHIC, JN; REGAN, JJ; SKOURTIS, SS; BERATAN, DN, ELECTRON-TUNNELING IN PROTEINS - SINGLE OR MULTIPLE PATHWAYS, ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, vol. 208 (1994), pp. 78-PHYS
  29. BERATAN, DN; ONUCHIC, JN; CASIMIRO, DR; GRAY, HB; WINKLER, JR, ELECTRON-TUNNELING IN RUTHENIUM-MODIFIED CYTOCHROME-C, ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, vol. 208 (1994), pp. 357-PMSE
  30. RISSER, SM; REGAN, JJ; ONUCHIC, JN; BERATAN, DN, ELECTRON-TUNNELING PATHS IN MACROMOLECULES, ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, vol. 206 (1993), pp. 82-PHYS
  31. BERATAN, DN, ELECTRON-TUNNELING PATHWAYS IN NATIVE AND MODIFIED PROTEINS, ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, vol. 202 (1991), pp. 133-BIOL
  32. LEITE, VP; BERATAN, DN; ONUCHIC, JN, ELECTRON-TUNNELING PATHWAYS IN PROTEINS, in Metal Ions in Biological Systems, edited by H. Sigel and A. Sigel, FASEB JOURNAL, vol. 6 no. 1 (1992), pp. A174-A174, Marcel Dekker Press, New York
  33. Yates, JT; Lee, J; Lee, JG; Beratan, DN; Balabin, I, Electronic conductivity pathways in chemisorbed molecules: Connections to molecular electronic issues., ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, vol. 229 (March, 2005), pp. U631-U631, AMER CHEMICAL SOC
  34. D.N. Beratan, Electronic hyperpolizability and chemical structure: a tutorial, in New Materials for Nonlinear Optics, ACS Symposium Series, edited by S.R. Marder, J.E. Sohn, and G.D. Stucky, vol. 455 (1991), pp. 89-102
  35. Tong, GSM; Kurnikov, IV; Beratan, DN, Electronic propagation in DNA., ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, vol. 220 (2000), pp. U226-U226
  36. Kurnikov, IV; Beratan, DN, Electrostatic and electron transfer coupling control in the mechanism of energy transduction of nitrogenase., BIOPHYSICAL JOURNAL, vol. 80 no. 1 (2001), pp. 42A-42A
  37. Hoffman, B; Nocek, JM; Liang, ZX; Leesch, VW; Kurnikov, IV; Beratan, DN, Electrostatic control of electron transfer within protein complexes., ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, vol. 220 (2000), pp. U450-U450
  38. Beratan, DN, Electrostatics, electron tunneling, and energy transduction in biomolecules., ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, vol. 223 (2002), pp. C52-C52
  39. Kurnikova, MG; Roitberg, AE; Beratan, DN, Energetic analysis of F1 ATP synthase conformations and substrate binding., BIOPHYSICAL JOURNAL, vol. 80 no. 1 (2001), pp. 500A-500A
  40. PRIYADARSHY, S; GRABE, MD; BERATAN, DN, EXCITONIC AND THROUGH-BOND COUPLING IN YNE BRIDGED PORPHYRINS, ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, vol. 210 (1995), pp. 116-INOR
  41. REGAN, JJ; BETTS, JN; BERATAN, DN; ONUCHIC, JN, FINDING ELECTRON-TRANSFER PATHWAYS, in Princeton Lectures on Biophysics, edited by Bialek, W, PRINCETON LECTURES ON BIOPHYSICS (January, 1992), pp. 175-195, WORLD SCIENTIFIC PUBL CO PTE LTD, ISBN 981-02-1325-5 [Gateway.cgi]
  42. REGAN, JJ; BERATAN, DN; ONUCHIC, JN, FINDING ELECTRON-TRANSFER PATHWAYS IN PROTEINS, BIOPHYSICAL JOURNAL, vol. 64 no. 2 (1993), pp. A129-A129
  43. Beratan, DN; Kurnikov, IV, How does nitrogenase work?., ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, vol. 218 (1999), pp. U485-U486
  44. BERATAN, DN, LONG-DISTANCE BRIDGE MEDIATED ELECTRON-TRANSFER IN RIGID MODEL SYSTEMS AND FLOPPY REAL SYSTEMS, ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, vol. 192 (1986), pp. 34-PHYS
  45. WINKLER, JR; BERATAN, DN; GRAY, HB, LONG-RANGE ELECTRON-TRANSFER IN PROTEINS, ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, vol. 203 (1992), pp. 7-CHED
  46. CURRY, WB; DEFOREST, SA; GRABE, MD; BERATAN, DN, LONG-RANGE ELECTRON-TRANSFER IN RPS VIRIDIS PHOTOSYNTHETIC REACTION-CENTER AND HORSE HEART CYTOCHROME-C, ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, vol. 210 (1995), pp. 118-INOR
  47. BERATAN, DN; ONUCHIC, JN, MODELS FOR PREDICTING ELECTRON-TUNNELING PATHWAYS IN PROTEINS, ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, vol. 198 (1989), pp. 85-PHYS
  48. BERATAN, DN; ONUCHIC, JN, MODELS FOR PROTEIN FACILITATED ELECTRON-TRANSFER REACTIONS, ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, vol. 193 (1987), pp. 21-INOR
  49. Beratan, DN, Molecular control of electron transfer events within and between biomolecules, in Molecular electronics: biosensors and biocomputers, edited by Barsanti, L; Evangelista, V; Gualtieri, P; Passarelli, V; Vestri, S, MOLECULAR ELECTRONICS: BIO-SENSORS AND BIO-COMPUTERS, vol. 96 (January, 2003), pp. 227-236, SPRINGER, ISBN 1-4020-1211-X [Gateway.cgi]
  50. D.N. Beratan, Molecular control of electron tunneling processes (1997), Chapter 3.2 in IBC Molecular Nanotechology Conference Proceedings, IBC Press
  51. D.N. Beratan, Molecular electronic device concepts, in 1992 Encyclopedia of Physical Science and Technology, vol. 10 (1992), pp. 411-417, Academic Press
  52. D.N. Beratan, Molecular electronic device concepts, in 1991 Encyclopedia of Physical Science and Technology Yearbook (1991), pp. 359-364, Academic Press
  53. Kurnikov, IV; Liang, ZX; Nocek, JM; Hoffman, BM; Beratan, DN, Monte-Carlo simulations of bimolecular electron transfer between myoglobin and cytochrome B5., ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, vol. 221 (2001), pp. U397-U397
  54. S.S. Skourtis and D.N. Beratan, Multi-center and multi-electron transfer in biology, in Theory & Principles, Electron Transfer Reaction, edited by Wiley-VCH (Weinheim), V. Balzani, Electron Transfer Reaction, vol. 1 (2001), pp. 109-125
  55. Beratan, DN; Kondru, RK; Wipf, P, Optical activity: From structure-function to structure prediction., ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, vol. 219 (2000), pp. U348-U348
  56. MARDER, SR; BERATAN, DN; CHENG, LT; TIEMANN, BG, OPTIMIZING THE 2ND-ORDER OPTICAL NONLINEARITIES OF ORGANIC-MOLECULES, ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, vol. 201 (1991), pp. 163-INOR
  57. D.N. Beratanand S.S. Skourtis, Protein-mediated electron transfer: pathways, orbital interactions and contact maps, in Biological electron-transfer chains: genetics, composition and mode of operation, edited by G.W. Canters and E. Vigenboom (1998), pp. 9-27, Kluwer Academic Publishers, Dordrecht, The Netherlands
  58. Prytkova, TR; Kurnikov, IV; Beratan, DN, Quantitave prediction of electron-transfer rates in metallo-proteins., ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, vol. 227 (2004), pp. U1013-U1013
  59. ONUCHIC, JN; BERATAN, DN, SOME ASPECTS OF ELECTRON-TRANSFER REACTION DYNAMICS, BIOPHYSICAL JOURNAL, vol. 49 no. 2 (1986), pp. A483-A483
  60. BERATAN, DN; ONUCHIC, JN, STRUCTURAL CONTROL OF ELECTRON-TRANSFER IN PROTEINS, in The molecular basis of oxidative damage by leukocytes, edited by Jesaitis, AJ; Dratz, EA, MOLECULAR BASIS OF OXIDATIVE DAMAGE BY LEUKOCYTES (January, 1992), pp. 57-67, CRC PRESS INC, ISBN 0-8493-6363-2 [Gateway.cgi]
  61. MARDER, SR; CHENG, LT; BERATAN, DN, STRUCTURE PROPERTY RELATIONSHIPS FOR MOLECULAR 2ND-ORDER NONLINEAR OPTICS, American Institute of Physics Conference Proceedings, edited by AVIRAM, A, MOLECULAR ELECTRONICS - SCIENCE AND TECHNOLOGY, vol. 262 (January, 1992), pp. 252-264, AIP PRESS, ISBN 1-56396-041-9
  62. S.R. Marder, B.G. Tiemann, D.N. Beratan, L-T. Cheng, and W. Tam, Structure property relationships for organic and oranometallic materials with second-order nonlinearities, in Organic Materials for Nonlinear Optics, II, edited by R.A. hann and D. Bloor (1991), pp. 165-175, Royal Society of Chemistry, Cambridge
  63. MARDER, SR; BERATAN, DN; TIEMANN, BG; CHENG, LT; TAM, W, STRUCTURE PROPERTY RELATIONSHIPS FOR ORGANIC AND ORGANOMETALLIC MATERIALS WITH 2ND-ORDER OPTICAL NONLINEARITIES, edited by HANN, RA; BLOOR, D, ORGANIC MATERIALS FOR NON-LINEAR OPTICS II, vol. 91 (January, 1991), pp. 165-175, ROYAL SOC CHEMISTRY, ISBN 0-85186-397-3 [Gateway.cgi]
  64. SKOURTIS, SS; BERATAN, DN; ONUCHIC, JN, THE 2-STATE REDUCTION IN BRIDGE-MEDIATED ELECTRON-TRANSFER, ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, vol. 206 (1993), pp. 85-PHYS
  65. I.A. Balabin, D.N. Beratan, and S.S. Skourtis, The chemical roles of water in biological electron transfer, in Wiley Encyclopedia of Chemical Biology, Vol. 1, edited by T.P. Begley (2008) [available here]
  66. BERATAN, DN, THE CHEMICAL-STRUCTURE DEPENDENCE OF ELECTRONIC HYPERPOLARIZABILITIES, ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, vol. 199 (1990), pp. 16-INOR
  67. J. N. Onuchic, S.M. Risser, S.S. Skourtis, D.N. Beratan, The design of starburst dendrimer electron transfer systems, in Molecular Electronics, edited by M. Ratner and J. Jortner (1997), pp. 369-379, Chemistry for the 21st Century Series, Blackwell Science, Oxford, Chapter 12
  68. S.S. Skourtis, J. Lin and D.N. Beratan, The effects of bridge motion on electron transfer reactions mediated by tunneling, in Modern Methods for Theoretical Physical Chemistry of Biopolymers, edited by E.B. Starikov, S. Tanaka and J.P. Lewis (2005)
  69. Beratan, DN; Kurnikov, IV; Tong, GSM, Theoretical approaches to biological electron transfer in multi-component systems., ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, vol. 220 (2000), pp. U461-U461
  70. Pasquinelli, MA; Beratan, DN, Theoretical studies of the effects of phosphorylation on protein electron transfer chains, BIOPHYSICAL JOURNAL, vol. 84 no. 2 (2003), pp. 149A-150A
  71. D.N. Beratan, J.N. Onuchic and J.J. Hopfield, Through bond and through space limits of the long distance electron transfer problem, in Protein Structure, Molecular and Electronic Reactivity, edited by R. Austin, et al. (1987), pp. 488
  72. Beratan, D, Toward a theory of infra-red perturbed electron transfer reactions, ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, vol. 255 (2018)
  73. RISSER, SM; REGAN, JJ; ONUCHIC, JN; BERATAN, DN, TUNNELING PATHWAYS IN MACROMOLECULES, ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, vol. 205 (1993), pp. 197-INOR
  74. Beratan, D, Where's my oscillator strength?, ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, vol. 255 (2018)

Other

  1. D.N. Beratan and W.L. Luken, Electron Correlation and the Chemical Bond (1980), Freewater Film Productions, Durham, NC
  2. D.N. Beratan, Methods and systems for selecting molecular structures,” provisional patent application, submitted 2/16/07; patent filed 6/12/08 (2008)
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