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Pratt School of Engineering
Duke University

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Publications of David N. Beratan    :chronological  alphabetical  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. Rinderspacher, BC; Andzelm, J; Rawlett, A; Dougherty, J; Beratan, DN; Yang, W, Discrete Optimization of Electronic Hyperpolarizabilities in a Chemical Subspace., Journal of Chemical Theory and Computation, vol. 5 no. 12 (May 2009), pp. 3321-3329, ISSN 1549-9618 [doi]  [abs]
  2. 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)
  3. Skourtis, SS; Beratan, DN, Biochemistry. Photosynthesis from the protein's perspective., Science, vol. 316 no. 5825 (May, 2007), pp. 703-704 [17478711], [doi]
  4. 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]
  5. Prytkova, TR; Kurnikov, IV; Beratan, DN, Coupling coherence distinguishes structure sensitivity in protein electron transfer., Science, vol. 315 no. 5812 (February, 2007), pp. 622-625 [17272715], [doi]  [abs]
  6. 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]
  7. 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]
  8. Mukhopadhyay, P; Zuber, G; Wipf, P; Beratan, DN, Contribution of a solute's chiral solvent imprint to optical rotation., Angewandte Chemie International Edition, vol. 46 no. 34 (2007), pp. 6450-6452, ISSN 1433-7851 [17645276], [doi]

Papers Accepted

  1. 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., Journal of Physical Chemistry B, vol. 117 no. 49 (December, 2013), pp. 15903-15916 [24117405], [doi]  [abs]
  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. Y. Zhang, C. Liu, A. Balaeff, S. S. Skourtis, and D.N. Beratan, A flickering resonance mechanism for biological charge transfer, PNAS (2013)
  5. A. Kuznetsov and D.N. Beratan, Structural and Electronic Properties of Bare and Capped Cd33Se33/Cd33Te33 Nanoparticles, J. Phys. Chem. C (2013)
  6. 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]
  7. 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, The Journal of Physical Chemistry C, vol. 114 no. 48 (December, 2010), pp. 20496-20502, ISSN 1932-7447 [doi]  [abs]

Papers Submitted

  1. 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]

Journal Articles

  1. 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 (October, 2018) [doi]  [abs]
  2. 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 (September, 2018), pp. 54-59 [doi]  [abs]
  3. 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 (September, 2018) [doi]  [abs]
  4. 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]
  5. 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]
  6. 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 (August, 2018), pp. 32-38 [doi]  [abs]
  7. 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, vol. 54 no. 33 (April, 2018), pp. 4091-4099 [doi]  [abs]
  8. 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]
  9. Liu, R; Bloom, BP; Waldeck, DH; Zhang, P; Beratan, DN, Improving Solar Cell Performance Using Quantum Dot Triad Charge-Separation Engines, The Journal of Physical Chemistry C, vol. 122 no. 11 (March, 2018), pp. 5924-5934 [doi]  [abs]
  10. 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]
  11. Ma, Z; Lin, Z; Lawrence, C; 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?, Chem. Sci. (2018) [doi]
  12. 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]
  13. 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]
  14. 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., Chem. Sci., vol. 8 no. 9 (September, 2017), pp. 5889-5901 [doi]  [abs]
  15. 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 [doi]
  16. Liu, R; Bloom, BP; Waldeck, DH; Zhang, P; Beratan, DN, Controlling the Electron-Transfer Kinetics of Quantum-Dot Assemblies, The Journal of Physical Chemistry C, vol. 121 no. 27 (July, 2017), pp. 14401-14412 [doi]
  17. 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]
  18. 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]
  19. 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]
  20. 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]
  21. 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]
  22. 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]
  23. 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, ISSN 0039-6028 [doi]
  24. Liu, C; Beratan, DN; Zhang, P, Coarse-Grained Theory of Biological Charge Transfer with Spatially and Temporally Correlated Noise., Journal of Physical Chemistry B, vol. 120 no. 15 (April, 2016), pp. 3624-3633, ISSN 1520-6106 [doi]  [abs]
  25. 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]
  26. 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]
  27. 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]
  28. 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]
  29. 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"., Journal of Physical Chemistry B, vol. 120 no. 3 (January, 2016), pp. 596, ISSN 1520-6106 [doi]
  30. 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]
  31. Polizzi, NF; Beratan, DN, Open-Access, Interactive Explorations for Teaching and Learning Quantum Dynamics, Journal of Chemical Education, vol. 92 no. 12 (December, 2015), pp. 2161-2164 [doi]
  32. 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]
  33. 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]
  34. 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]
  35. 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]
  36. Lin, J; Balamurugan, D; Zhang, P; Skourtis, SS; Beratan, DN, Two-Electron Transfer Pathways., Journal of Physical Chemistry B, vol. 119 no. 24 (June, 2015), pp. 7589-7597, ISSN 1520-6106 [doi]  [abs]
  37. 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]
  38. 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]
  39. 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 [Gateway.cgi], [doi]
  40. 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]
  41. 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]
  42. 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]
  43. 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]
  44. 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]
  45. Kuznetsov, AE; Beratan, DN, Structural and Electronic Properties of Bare and Capped Cd 33 Se 33 and Cd 33 Te 33 Quantum Dots, The Journal of Physical Chemistry C, vol. 118 no. 13 (April, 2014), pp. 7094-7109, ISSN 1932-7447 [doi]
  46. 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]
  47. 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]
  48. Wang, Y; King, JR; Wu, P; Pelzman, DL; Beratan, DN; Toone, EJ, Erratum: Eenthalpic signature of methonium desolvation revealed in a synthetic host-guest system based on cucurbit[7]uril (Journal of the American Chemical Society (2013) 135 (6084-6091) DOI: 10.1021/ja311327v), Journal of the American Chemical Society, vol. 135 no. 46 (November, 2013), pp. 17650, ISSN 0002-7863 [doi]
  49. 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"., Journal of the American Chemical Society, vol. 135 no. 46 (November, 2013), pp. 17650 [24215303], [doi]
  50. 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, The Journal of Physical Chemistry C, vol. 117 no. 43 (October, 2013), pp. 22250-22259, ISSN 1932-7447 [Gateway.cgi], [doi]
  51. Bloom, BP; Zhao, L-B; Wang, Y; Waldeck, DH; Liu, R; Zhang, P; Beratan, DN, Ligand-Induced Changes in the Characteristic Size-Dependent Electronic Energies of CdSe Nanocrystals, The Journal of Physical Chemistry C, vol. 117 no. 43 (October, 2013), pp. 22401-22411, ISSN 1932-7447 [Gateway.cgi], [doi]
  52. 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., Journal of Physical Chemistry B, vol. 117 no. 31 (August, 2013), pp. 9129-9141 [23895339], [doi]  [abs]
  53. 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]
  54. 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]
  55. 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]
  56. 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
  57. 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, vol. 14 no. 46 (December, 2012), pp. 16002-16013 [23089917], [doi]  [abs]
  58. 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, vol. 14 no. 40 (October, 2012), pp. 13881-13889 [22955681], [doi]  [abs]
  59. Beratan, DN; Onuchic, JN, Redox redux., Physical Chemistry Chemical Physics, vol. 14 no. 40 (October, 2012), pp. 13728 [22960628], [doi]
  60. 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, ISSN 0301-0104 [doi]  [abs]
  61. 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]
  62. 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]
  63. Kuznetsov, AE; Balamurugan, D; Skourtis, SS; Beratan, DN, Structural and Electronic Properties of Bare and Capped Cd Se /Cd Te Nanoparticles ( n = 6, 9), The Journal of Physical Chemistry C, vol. 116 no. 12 (March, 2012), pp. 6817-6830, ISSN 1932-7447 [doi]  [abs]
  64. Jiang, N; Zuber, G; Keinan, S; Nayak, A; Yang, W; Therien, MJ; Beratan, DN, Design of coupled porphyrin chromophores with unusually large hyperpolarizabilities, The Journal of Physical Chemistry C, vol. 116 no. 17 (2012), pp. 9724-9733, ISSN 1932-7447 [doi]  [abs]
  65. 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, The Journal of Physical Chemistry C, vol. 115 no. 34 (September, 2011), pp. 17123-17135, ISSN 1932-7447 [doi]  [abs]
  66. Balaeff, A; Craig, SL; Beratan, DN, B-DNA to zip-DNA: simulating a DNA transition to a novel structure with enhanced charge-transport characteristics., J Phys Chem A, vol. 115 no. 34 (September, 2011), pp. 9377-9391 [21598926], [doi]  [abs]
  67. 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]
  68. Carias, H; Beratan, DN; Skourtis, SS, Floquet analysis for vibronically modulated electron tunneling., Journal of Physical Chemistry B, vol. 115 no. 18 (May, 2011), pp. 5510-5518 [21476504], [doi]  [abs]
  69. 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]
  70. Contreras-García, J; Johnson, ER; Keinan, S; Chaudret, R; Piquemal, J-P; Beratan, DN; Yang, W, NCIPLOT: a program for plotting non-covalent interaction regions., Journal of Chemical Theory and Computation, vol. 7 no. 3 (March, 2011), pp. 625-632, ISSN 1549-9618 [21516178], [doi]  [abs]
  71. 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 (2011), pp. 62-72 [21141966], [doi]  [abs]
  72. Beratan, DN; Naaman, R; Waldeck, DH, Topics in Current Chemistry: Preface, Topics in current chemistry, vol. 298 (2011), pp. ix-x, ISSN 0340-1022
  73. Skourtis, S; Beratan, DN; Waldeck, DH, Coherence in electron tunneling pathways, Procedia Chemistry no. 3 (2011), pp. 99-104
  74. 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
  75. Ben-Moshe, V; Beratan, DN; Nitzan, A; Skourtis, SS, Chiral control of current transfer in molecules., Topics in current chemistry, vol. 298 no. 298 (2011), pp. 259-278, ISSN 0340-1022 [21321805], [doi]  [abs]
  76. 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]
  77. 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]
  78. Ben-Moshe, V; Nitzan, A; Skourtis, SS; Beratan, DN, Steady-State Theory of Current Transfer, The Journal of Physical Chemistry C, vol. 114 no. 17 (May, 2010), pp. 8005-8013, ISSN 1932-7447 [repository], [doi]  [abs]
  79. 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, The Journal of Physical Chemistry C, vol. 114 no. 5 (February, 2010), pp. 2349-2359, ISSN 1932-7447 [repository], [doi]  [abs]
  80. 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]
  81. 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
  82. Mey, KD; Clays, K; Therien, MJ; Beratan, DN; Asselberghs, I, Analysis of the unusual wavelength dependence of the first hyperpolarizability of porphyrin derivatives, Smart Structures and Materials 2005: Active Materials: Behavior and Mechanics, vol. 7774 (2010), ISSN 0277-786X [doi]  [abs]
  83. 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. 31 (2010), pp. 5852-5862, ISSN 0040-4020 [doi]  [abs]
  84. 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]
  85. 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]
  86. 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]
  87. 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., Molecular Biosystems, vol. 5 no. 9 (September, 2009), pp. 927-930 [19668856], [doi]  [abs]
  88. Balabin, IA; Yang, W; Beratan, DN, Coarse-grained modeling of allosteric regulation in protein receptors., Proc Natl Acad Sci U S A, vol. 106 no. 34 (August, 2009), pp. 14253-14258 [19706508], [doi]  [abs]
  89. 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]
  90. 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]
  91. 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]
  92. 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
  93. 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
  94. 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
  95. Venkatramani, R; Zang, DY; Oh, C; Grote, J; Beratan, D, Photoconductivity and current-voltage characteristics of thin DNA films: Experiments and modeling, Smart Structures and Materials 2005: Active Materials: Behavior and Mechanics, vol. 7403 (2009), ISSN 0277-786X [doi]  [abs]
  96. Hu, X; Beratan, DN; Yang, W, Emergent strategies for inverse molecular design, Science in China Series B, vol. 52 no. 11 (2009), pp. 1769-1776, ISSN 1006-9291 [doi]  [abs]
  97. 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
  98. 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]
  99. Keinan, S; Therien, MJ; Beratan, DN; Yang, W, Molecular design of porphyrin-based nonlinear optical materials., J Phys Chem A, vol. 112 no. 47 (November, 2008), pp. 12203-12207 [18973325], [doi]  [abs]
  100. 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]
  101. 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]
  102. 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]
  103. 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]
  104. 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]
  105. 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]
  106. 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, ISSN 0021-9606 [18715046], [doi]  [abs]
  107. 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) [doi]
  108. Xiao, D; Yang, W; Beratan, DN, Inverse molecular design in a tight-binding framework., The Journal of Chemical Physics, vol. 129 no. 4 (2008), pp. 044106 [18681633], [doi]  [abs]
  109. 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., Journal of Physical Chemistry B, vol. 112 no. 10 (March, 2008), pp. 3168-3176, ISSN 1520-6106 [18271573], [doi]  [abs]
  110. 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 (2008), pp. 265-271 [18219646], [doi]  [abs]
  111. 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 (2008), pp. 403-404 [18180451], [doi]
  112. 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. no. 95 (2008), pp. 5574-5586
  113. 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
  114. Skourtis, SS; Beratan, DN, A molecular double slit paradigm, Aip Conference Proceedings, vol. 963 no. 2 (December, 2007), pp. 809-812, ISSN 0094-243X [doi]  [abs]
  115. Skourtis, SS; Prytkova, T; Beratan, DN, Flavin Charge Transfer Transitions Assist DNA Photolyase Electron Transfer., Aip Conference Proceedings, vol. 963 (2007), pp. 674-677, ISSN 0094-243X [23226907], [doi]  [abs]
  116. 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]
  117. 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]
  118. 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., Molecular Endocrinology (Baltimore, Md.), vol. 20 no. 6 (June, 2006), pp. 1201-1217, ISSN 0888-8809 [16574741], [doi]  [abs]
  119. Kawatsu, T; Beratan, DN; Kakitani, T, Conformationally averaged score functions for electronic propagation in proteins., Journal of Physical Chemistry B, vol. 110 no. 11 (March, 2006), pp. 5747-5757, ISSN 1520-6106 [16539520], [doi]  [abs]
  120. Wang, M; Hu, X; Beratan, DN; Yang, W, Designing molecules by optimizing potentials., Journal of the American Chemical Society, vol. 128 no. 10 (2006), pp. 3228-3232, ISSN 0002-7863 [16522103], [doi]  [abs]
  121. 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]
  122. Skourtis, SS; Beratan, DN, Guest editorial: Electron transfer, Molecular Simulation, vol. 32 no. 9 (2006), pp. 675-676, ISSN 0892-7022 [doi]
  123. Kawatsu, T; Beratan, DN, Electron transfer between cofactors in protein domains linked by a flexible tether, Chemical Physics, vol. 326 no. 1 (2006), pp. 259-269, ISSN 0301-0104 [pdf], [doi]  [abs]
  124. 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]
  125. 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]
  126. 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]
  127. 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]
  128. 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., Journal of Physical Chemistry B, vol. 109 no. 15 (April, 2005), pp. 7529-7534, ISSN 1520-6106 [16851864], [doi]  [abs]
  129. 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]
  130. 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]
  131. Galperin, M; Beratan, DN, Simulation of scanning tunneling microscope images of 1,3-cyclohexadiene bound to a silicon surface., Journal of Physical Chemistry B, vol. 109 no. 4 (February, 2005), pp. 1473-1480, ISSN 1520-6106 [16851118], [doi]  [abs]
  132. Prytkova, TR; Kurnikov, IV; Beratan, DN, Ab initio based calculations of electron-transfer rates in metalloproteins., Journal of Physical Chemistry B, vol. 109 no. 4 (February, 2005), pp. 1618-1625, ISSN 1520-6106 [16851133], [doi]  [abs]
  133. Lee, J; Balabin, IA; Beratan, DN; Lee, J-G; Jr, JTY, Charge transfer through chemisorbed organic molecules - Neutralization of ionization processes at local sites in the molecule, Chemical Physics Letters, vol. 412 no. 1-3 (2005), pp. 171-175 [pdf], [doi]  [abs]
  134. 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]
  135. Lin, J; Balabin, IA; Beratan, DN, Water -mediated tunneling between proteins, Science, vol. 310 no. 5752 (2005), pp. 1311-1313 [pdf], [doi]  [abs]
  136. 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, ISSN 1520-6106 [doi]  [abs]
  137. 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 (2004), pp. 1369-1377, ISSN 0006-3495 [15298939], [doi]  [abs]
  138. 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 (2004), pp. 5022-5023, ISSN 0002-7863 [15099057], [doi]  [abs]
  139. 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]
  140. Goldsmith, M-R; 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 (2004), pp. 9464- ((Addition/Correction) DOI: 10.1021/ja047614e.) [ja047614e], [doi]
  141. Jianping, L; Beratan, DN, Tunneling while pulling: The dependence of tunneling current on end-to-end distance in a flexible molecule, The Journal of Physical Chemistry A, vol. 108 no. 26 (2004), pp. 5655-5661, ISSN 1089-5639 [doi]  [abs]
  142. 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
  143. 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]
  144. 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 (2004), pp. 16960-16964, ISSN 1520-6106 [pdf], [doi]  [abs]
  145. Liang, Z-X; 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]
  146. Goldsmith, M-R; Jayasuriya, N; Beratan, DN; Wipf, P, Optical rotation of noncovalent aggregates., Journal of the American Chemical Society, vol. 125 no. 51 (2003), pp. 15696-15697, ISSN 0002-7863 [14677931], [doi]  [abs]
  147. 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]
  148. 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 (2003), pp. 7884-7888  [abs]
  149. 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]
  150. 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 (2002), pp. 6849-6859, ISSN 0002-7863 [12059205]  [abs]
  151. 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]
  152. Jones, ML; Kurnikov, IV; Beratan, DN, The nature of tunneling pathway and average packing density models for protein-mediated electron transfer, The Journal of Physical Chemistry A, vol. 106 no. 10 (2002), pp. 2002-2006, ISSN 1089-5639 [pdf], [doi]  [abs]
  153. Tong, GSM; Kurnikov, IV; Beratan, DN, Tunneling energy effects on GC oxidation in DNA, Journal of Physical Chemistry B, vol. 106 no. 9 (2002), pp. 2381-2392, ISSN 1089-5647 [pdf], [doi]  [abs]
  154. 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 (2002), pp. 7-10, ISSN 1089-5647 [pdf], [doi]  [abs]
  155. 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]  [abs]
  156. 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, ISSN 1089-5647 [pdf], [doi]  [abs]
  157. 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 (2001), pp. 1483-1487, ISSN 0040-4020 [pdf], [doi]  [abs]
  158. 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]  [abs]
  159. Lee, M; Shephard, MJ; Risser, SM; Priyadarshy, S; Paddon-Row, MN; Beratan, DN, The nature of tunnel splitting mediated by stacked aromatics, The Journal of Physical Chemistry A, vol. 104 no. 32 (2000), pp. 7593-7599, ISSN 1089-5639 [pdf]  [abs]
  160. 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 (2000), pp. 4608-4617, ISSN 0002-7863 [pdf], [doi]  [abs]
  161. Liang, Z-X; 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 (2000), pp. 3552-3553, ISSN 0002-7863 [pdf], [doi]
  162. Babini, E; Bertini, I; Borsari, M; Capozzi, F; Luchinat, C; Zhang, X; Moura, GLC; Kurnikov, IV; Beratan, DN; Ponce, A; Bilio, AJD; 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 (2000), pp. 4532-4533 [pdf], [doi]
  163. 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, ISSN 0065-2385
  164. 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.)
  165. Zusman, LD; Beratan, DN, Electron transfer in three-state systems, J. Chem. Phys., vol. 110 no. 21 (1999), pp. 10468-10481 [GetPDFServlet]  [abs]
  166. Kondru, RK; Wipf, P; Beratan, DN, Structural and Conformational Dependence of Optical Rotation Angles, Journal of Physical Chemistry A, vol. 103 no. 33 (1999), pp. 6603-6611 [pdf]  [abs]
  167. Kondru, RK; Chen, CH-T; 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 (1999), pp. 4143-4150 [pdf]  [abs]
  168. Zusman, LD; Beratan, DN, Electron transfer in three-center chemical systems, Journal of Chemical Physics, vol. 110 no. 21 (1999), pp. 10468-10481  [abs]
  169. 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 (1998), pp. 2247-2250, ISSN 0036-8075 [9856945]  [abs]
  170. 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 (1998), pp. 8927-8932, ISSN 0002-7863 [Gateway.cgi], [doi]
  171. 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 (1998), pp. 1211-1218, ISSN 1386-1425 [9734088]  [abs]
  172. 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 (1998), pp. 359-365  [abs]
  173. 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 (1998), pp. 5529-5541 [pdf]  [abs]
  174. Beratan, DN; Skourtis, SS, Electron transfer mechanisms, Current Opinion in Chemical Biology, vol. 2 no. 2 (1998), pp. 235-243 [pdf]  [abs]
  175. Priyadarshy, S; Risser, SM; Beratan, DN, DNA-mediated electron transfer, Journal of Biological Inorganic Chemistry, vol. 3 no. 2 (1998), pp. 196-200 [pdf], [doi]  [abs]
  176. 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 (1998), pp. 2204-2205 [pdf], [doi]
  177. 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]
  178. Beratan, DN; Priyadarshy, S; Risser, SM, DNA: wire or insulator?, Chemistry and Biology, vol. 4 (1997), pp. 3-8 [pdf]
  179. Wolfgang, J; Risser, SM; Priyadarshy, S; Beratan, DN, Secondary structure conformations and long range electronic interactions in oligopeptides, J. Phys. Chem. B., vol. 101 (1997), pp. 2987-2991 [pdf]
  180. Skourtis, SS; Beratan, DN, Electron transfer contact maps, Journal of Physical Chemistry B, vol. 101 no. 7 (1997), pp. 1215-1234 [pdf]  [abs]
  181. 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]
  182. Skourtis, SS; Beratan, DN, High and low resolution theories of protein electron transfer, Journal of Biological Inorganic Chemistry, vol. 2 no. 3 (1997), pp. 378-386 [pdf], [doi]  [abs]
  183. Zusman, LD; Beratan, DN, Three-state model for two-electron transfer reactions, Journal of Physical Chemistry A, vol. 101 no. 22 (1997), pp. 4136-4141 [pdf]  [abs]
  184. 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 (1997), pp. 7095-7099 [pdf]  [abs]
  185. 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 (1997), pp. 5690-5700 [pdf], [doi]  [abs]
  186. 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 (1996), pp. 2459-2490 [11848833], [doi]
  187. Kuhn, C; Beratan, DN, Inverse Strategies for Molecular Design, The Journal of Physical Chemistry, vol. 100 no. 25 (1996), pp. 10595-10599, ISSN 0022-3654 [pdf], [doi]  [abs]
  188. Kurnikov, IV; Beratan, DN, Ab initio based effective Hamiltonians for long-range electron transfer: Hartree-Fock analysis, The Journal of Chemical Physics, vol. 105 no. 21 (1996), pp. 9561-9573, ISSN 0021-9606 [GetPDFServlet]  [abs]
  189. Priyadarshy, S; Beratan, DN; Risser, SM, DNA double-helix-mediated long-range electron transfer, International Journal of Quantum Chemistry, vol. 60 no. 8 (1996), pp. 1789-1795 [doi]
  190. Zusman, LD; Beratan, DN, Two-electron transfer reactions in polar solvents, Journal of Chemical Physics, vol. 105 no. 1 (1996), pp. 165-176 [GetPDFServlet]  [abs]
  191. 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 (1996), pp. 9473-9481 [GetPDFServlet]  [abs]
  192. Priyadarshy, S; Risser, SM; Beratan, DN, DNA is not a molecular wire: Protein-like electron-transfer predicted for an extended π-electron system, The Journal of Physical Chemistry, vol. 100 no. 44 (1996), pp. 17678-17682, ISSN 0022-3654 [pdf]  [abs]
  193. 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 (1996), pp. 1504-1510 [pdf], [doi]  [abs]
  194. 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 (1996), pp. 167-175  [abs]
  195. 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 (1995), pp. 285-293, ISSN 0145-479X [8847342]  [abs]
  196. Risser, SM; Beratan, DN, What is the anharmonicity of a molecule's electronic wave function?, The Journal of Physical Chemistry, vol. 99 no. 7 (1995), pp. 1935-1942, ISSN 0022-3654 [pdf]  [abs]
  197. 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 (1995), pp. 277-288, ISSN 0301-0104  [abs]
  198. Waldeck, DH; Beratan, DN, Molecular electronics: observation of molecular rectification., Science (New York, N.Y.), vol. 261 no. 5121 (1993), pp. 576-577, ISSN 0036-8075 [17758166], [doi]
  199. 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 (1993), pp. 2508-2510, ISSN 0002-7863 [Gateway.cgi], [doi]
  200. Regan, JJ; Risser, SM; Beratan, DN; Onuchic, JN, Protein electron transport: Single versus multiple pathways, The Journal of Physical Chemistry, vol. 97 no. 50 (1993), pp. 13083-13088, ISSN 0022-3654 [pdf]  [abs]
  201. 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]
  202. 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 (1993), pp. 7719-7728 [pdf]  [abs]
  203. 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 (1993), pp. 501-520, ISSN 0301-0104 [doi]  [abs]
  204. Risser, SM; Beratan, DN; Onuchic, JN, Electronic coupling in starburst dendrimers: Connectivity, disorder, and finite size effects in macromolecular Bethe lattices, The Journal of Physical Chemistry, vol. 97 no. 17 (1993), pp. 4523-4527, ISSN 0022-3654  [abs]
  205. Beratan, DN; Onuchic, JN; Winkler, JR; Gray, HB, Electron-tunneling pathways in proteins., Science (New York, N.Y.), vol. 258 no. 5089 (1992), pp. 1740-1741, ISSN 0036-8075 [1334572], [doi]
  206. Onuchic, JN; Beratan, DN; Winkler, JR; Gray, HB, Pathway analysis of protein electron-transfer reactions., Annual Review of Biophysics and Biomolecular Structure, vol. 21 (1992), pp. 349-377, ISSN 1056-8700 [1326356], [doi]
  207. Beratan, DN; Betts, JN; Onuchic, JN, Tunneling pathway and redox-state-dependent electronic couplings at nearly fixed distance in electron-transfer proteins, The Journal of Physical Chemistry, vol. 96 no. 7 (1992), pp. 2852-2855, ISSN 0022-3654 [pdf]  [abs]
  208. Betts, JN; Beratan, DN; Onuchic, JN, Mapping electron tunneling pathways: An algorithm that finds the "minimum lengths"/maximum coupling pathway between electron donors and acceptors in proteins, Journal of the American Chemical Society, vol. 114 no. 11 (1992), pp. 4043-4046, ISSN 0002-7863 [pdf]  [abs]
  209. 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 (1991), pp. 1285-1288, ISSN 0036-8075 [1656523]  [abs]
  210. 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 (1991), pp. 103-106, ISSN 0036-8075 [17739081], [doi]  [abs]
  211. Marder, SR; Cheng, L-TA; 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 (1991), pp. 86-97 [GetPDFServlet]  [abs]
  212. Onuchic, JN; Andrade, PCPD; 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 (1991), pp. 1131-1138, ISSN 0021-9606 [GetPDFServlet]  [abs]
  213. BERATAN, DN; ONUCHIC, JN, ELECTRON-TRANSFER - FROM MODEL COMPOUNDS TO PROTEINS, Advances in Chemistry Series no. 228 (1991), pp. 71-90, ISSN 0065-2393 [Gateway.cgi]
  214. BERATAN, DN, ELECTRONIC HYPERPOLARIZABILITY AND CHEMICAL-STRUCTURE, Acs Symposium Series, vol. 455 (1991), pp. 89-102
  215. Beratan, DN; Onuchic, JN; Betts, JN; Bowler, BE; Gray, HB, Electron tunneling pathways in ruthenated proteins, Journal of the American Chemical Society, vol. 112 no. 22 (October, 1990), pp. 7915-7921, ISSN 0002-7863 [doi]  [abs]
  216. Beratan, DN, Strategies for the 'molecular engineering' of chemical, electronic, and optical devices, Proceedings of the Intersociety Energy Conversion Engineering Conference, vol. 3 (1990), pp. 519-520  [abs]
  217. Onuchic, J; 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 (1990), pp. 1764-1765  [abs]
  218. Beratan, DN; Onuchic, JN; Betts, JN; Bowler, B; Gray, HG, Electron mediation pathways in ruthenated proteins, J. Am. Chem. Soc., vol. 112 no. 22 (1990), pp. 7915-7921, ISSN 0002-7863 (See commentary on this work in CHEMTRACTS- INORGANIC CHEMISTRY 3, 79 (1991) and The New Biologist, 3, 651 (1991).) [pdf]  [abs]
  219. Onuchic, JN; Beratan, DN, A predictive theoretical model for electron tunneling pathways in proteins, The Journal of Chemical Physics, vol. 92 no. 1 (1990), pp. 722-733, ISSN 0021-9606 [GetPDFServlet]  [abs]
  220. BERATAN, DN, CONTROLLED ELECTRON-TRANSFER FOR MOLECULAR ELECTRONICS, vol. 190 (1990), pp. 85-94, ISSN 0140-6566 [Gateway.cgi], [doi]
  221. Beratan, DN; Hopfield, JJ; Onuchic, J, Ultrasmall memories based on electron transfer reactions, Annual International Conference of the IEEE Engineering in Medicine and Biology - Proceedings, vol. 11 pt 4 (1989), pp. 1322-  [abs]
  222. Hopfield, JJ; Onuchic, JN; Beratan, DN, Electronic shift register memory based on molecular electron-transfer reactions, The Journal of Physical Chemistry, vol. 93 no. 17 (1989), pp. 6350-6357, ISSN 0022-3654 [pdf]  [abs]
  223. Beratan, DN, Influence of gap states on the nonresonant second hyperpolarizabilities of conjugated organic polymers, Journal of physical chemistry, vol. 93 no. 10 (1989), pp. 3915-3920 [pdf]  [abs]
  224. BERATAN, DN; LEE, MA; ALLENDER, DW; RISSER, S, STRUCTURAL DEPENDENCE OF THE PI-ELECTRON CONTRIBUTIONS TO THE OPTICAL 2ND HYPERPOLARIZABILITY OF LINEAR CONJUGATED ORGANIC-MOLECULES, LIQUID CRYSTAL CHEMISTRY, PHYSICS, AND APPLICATIONS, vol. 1080 (1989), pp. 101-107 [Gateway.cgi]
  225. 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
  226. Beratan, DN; Onuchic, JN, Electron tunneling pathways in proteins: influences on the transfer rate, Photosynthesis Research, vol. 22 no. 3 (1989), pp. 173-186, ISSN 0166-8595 [doi]  [abs]
  227. Hopfield, JJ; Onuchic, JN; Beratan, DN, A molecular shift register based on electron transfer., Science (New York, N.Y.), vol. 241 no. 4867 (1988), pp. 817-820, ISSN 0036-8075 [17829175], [doi]  [abs]
  228. Onuchic, JN; Beratan, DN, Adiabaticity criteria for outer-sphere bimolecular electron-transfer reactions, The Journal of Physical Chemistry, vol. 92 no. 17 (1988), pp. 4817-4820, ISSN 0022-3654 [pdf]  [abs]
  229. Beratan, DN; Onuchic, JN, Adiabaticlty and nonadiabaticity in bimolecular outer-sphere charge transfer reactions, The Journal of Chemical Physics, vol. 89 no. 10 (1988), pp. 6195-6203, ISSN 0021-9606 [GetPDFServlet]  [abs]
  230. 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
  231. 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 (1988), pp. 68-84, ISSN 0077-8923 [3245652], [doi]  [abs]
  232. Beratan, DN; Onuchic, JN; Hopfield, JJ, Electron tunneling through covalent and noncovalent pathways in proteins, The Journal of Chemical Physics, vol. 86 no. 8 (1987), pp. 4488-4498, ISSN 0021-9606 [GetPDFServlet]  [abs]
  233. Beratan, DN; Onuchic, JN; Perry, JW, Nonlinear susceptibilities of finite conjugated organic polymers, The Journal of Physical Chemistry, vol. 91 no. 11 (1987), pp. 2696-2698, ISSN 0022-3654 [pdf]  [abs]
  234. Onuchic, JN; Beratan, DN, Molecular bridge effects on distant charge tunneling, Journal of the American Chemical Society, vol. 109 no. 22 (1987), pp. 6771-6778, ISSN 0002-7863 [pdf]  [abs]
  235. Onuchic, JN; Beratan, DN; Hopfield, JJ, Some aspects of electron-transfer reaction dynamics., The Journal of Physical Chemistry, vol. 90 no. 16 (1986), pp. 3707-3721, ISSN 0022-3654 [pdf], [doi]  [abs]
  236. Beratan, DN, Electron tunneling through rigid molecular bridges: Bicyclo[2.2.2]octane, Journal of the American Chemical Society, vol. 108 no. 15 (1986), pp. 4321-4326, ISSN 0002-7863 [pdf]  [abs]
  237. 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 (1985), pp. 5325-5329, ISSN 0021-9606 [GetPDFServlet]  [abs]
  238. 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 (1984), pp. 5753-5759, ISSN 0021-9606 [GetPDFServlet], [doi]  [abs]
  239. 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 (1984), pp. 1584-1594 [pdf]  [abs]
  240. Luken, WL; Beratan, DN, Localized orbitals and the Fermi hole, Theoretica Chimica Acta, vol. 61 no. 3 (1982), pp. 265-281, ISSN 0040-5744 [doi]  [abs]

Chapter in Book

  1. 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
  2. D.N. Beratan and S.S. Skourtis, Electron transfer through proteins, in Encyclopedia of Biophysics (2011), Springer Verlag
  3. D.N. Beratan and S.S. Skourtis, Electron tunneling through proteins, in Encyclopedia of Biophysics (In Press) (2010), Springer Press
  4. 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]
  5. 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 (2006), pp. 357-382, Elsevier [doi]  [abs]
  6. 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 [doi]
  7. 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)
  8. Beratan, DN; Kondru, RK; Wipf, P, Optical activity: From structure - Function to structure prediction, Acs Symposium Series, vol. 810 (2002), pp. 104-118, ISSN 0097-6156 (J. Hicks, editor.)  [abs]
  9. 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
  10. 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
  11. 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
  12. 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
  13. D.N. Beratan, Molecular control of electron tunneling processes (1997), Chapter 3.2 in IBC Molecular Nanotechology Conference Proceedings, IBC Press
  14. 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
  15. 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
  16. D.N. Beratan, Molecular electronic device concepts, in 1992 Encyclopedia of Physical Science and Technology, vol. 10 (1992), pp. 411-417, Academic Press
  17. 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
  18. 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
  19. D.N. Beratan, J.N. Onuchic, and H.B. Gray, Electron tunneling pathways in proteins, in Metal Ions in Biological Systems, edited by H. Sigel and A. Sigel, vol. 27 (1991), pp. 97-127, Marcel Dekker Press, New York
  20. 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
  21. D.N. Beratan, Molecular electronic device concepts, in 1991 Encyclopedia of Physical Science and Technology Yearbook (1991), pp. 359-364, Academic Press
  22. 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
  23. D.N. Beratan, J.N Onuchic and J.J. Hopfield, Design of a true molecular electronic device:the electron transfer shift register memory, in Molecular Electronics - Biosensors and Diocomputers, edited by F.T. Hong (1989), pp. 353-360, Plenum Press
  24. 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
  25. 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

Other

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

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