Publications of David N. Beratan

Books

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

  2. 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].

  3. Y. Zhang, C. Liu, A. Balaeff, S. S. Skourtis, and D.N. Beratan, "A flickering resonance mechanism for biological charge transfer", PNAS, 2013.

  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. 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 AmericaJune,, 2019 [doi[abs].

  2. Ru, X; Zhang, P; Beratan, DN, "Assessing Possible Mechanisms of Micrometer-Scale Electron Transfer in Heme-Free Geobacter sulfurreducens Pili.", Journal of Physical Chemistry BJune,, 2019 [doi[abs].

  3. Beratan, DN, "Why Are DNA and Protein Electron Transfer So Different?", Annual Review of Physical ChemistryJune,, 2019, 70, 71-97 [doi[abs].

  4. Bai, S; Zhang, P; Antoniou, P; Skourtis, SS; Beratan, DN, "Quantum interferences among Dexter energy transfer pathways.", Faraday DiscussionsMay,, 2019 [doi[abs].

  5. 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 AmericaMarch,, 2019, 116(13), 5931-5936 [doi[abs].

  6. Teo, RD; Rousseau, BJG; Smithwick, ER; Di Felice, R; Beratan, DN; Migliore, A, "Erratum: Charge Transfer between [4Fe4S] Proteins and DNA Is Unidirectional: Implications for Biomolecular Signaling (Chem (2019) 5(1) (122–137), (S2451929418304467), (10.1016/j.chempr.2018.09.026))", ChemJanuary,, 2019 [doi[abs].

  7. 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.", ChemJanuary,, 2019, 5(1), 122-137 [doi[abs].

  8. Seefeldt, LC; Peters, JW; Beratan, DN; Bothner, B; Minteer, SD; Raugei, S; Hoffman, BM, "Control of electron transfer in nitrogenase.", Current Opinion in Chemical BiologyDecember,, 2018, 47, 54-59 [doi[abs].

  9. 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 BiologyDecember,, 2018, 47, 32-38 [doi[abs].

  10. Skourtis, SS; Beratan, DN, "Editorial overview: Biological pathways for electrons, protons and photo-excitations.", Current Opinion in Chemical BiologyDecember,, 2018, 47, A1-A3 [doi].

  11. Teo, RD; Smithwick, ER; Migliore, A; Beratan, DN, "A single AT-GC exchange can modulate charge transfer-induced p53-DNA dissociation.", Chemical CommunicationsDecember,, 2018, 55(2), 206-209 [doi[abs].

  12. 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 : PccpNovember,, 2018, 20(41), 26063-26067 [doi[abs].

  13. Bloom, BP; Liu, R; Zhang, P; Ghosh, S; Naaman, R; Beratan, DN; Waldeck, DH, "Directing Charge Transfer in Quantum Dot Assemblies.", Accounts of Chemical ResearchOctober,, 2018, 51(10), 2565-2573 [doi[abs].

  14. Seefeldt, LC; Hoffman, BM; Peters, JW; Raugei, S; Beratan, DN; Antony, E; Dean, DR, "Energy Transduction in Nitrogenase.", Accounts of Chemical ResearchSeptember,, 2018, 51(9), 2179-2186 [doi[abs].

  15. 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 ComputationSeptember,, 2018, 14(9), 4818-4832 [doi[abs].

  16. 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?", Chem. Sci.August,, 2018, 9(30), 6395-6405 [doi[abs].

  17. 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 CommunicationsApril,, 2018, 54(33), 4091-4099 [doi[abs].

  18. 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 NanotechnologyApril,, 2018, 13(4), 316-321 [doi[abs].

  19. 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 CMarch,, 2018, 122(11), 5924-5934, American Chemical Society (ACS) [doi[abs].

  20. 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 SocietyFebruary,, 2018, 140(8), 2853-2861 [doi[abs].

  21. 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 ChemistryDecember,, 2017, 9(12), 1157-1164 [doi[abs].

  22. 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 ResearchSeptember,, 2017, 50(9), 2410-2417 [doi[abs].

  23. 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.September,, 2017, 8(9), 5889-5901 [doi[abs].

  24. Beratan, DN; Naaman, R; Waldeck, DH, "Charge and spin transport through nucleic acids", Current Opinion in ElectrochemistryAugust,, 2017, 4(1), 175-181, Elsevier BV [doi[abs].

  25. Liu, R; Bloom, BP; Waldeck, DH; Zhang, P; Beratan, DN, "Controlling the Electron-Transfer Kinetics of Quantum-Dot Assemblies", The Journal of Physical Chemistry CJuly,, 2017, 121(27), 14401-14412, American Chemical Society (ACS) [doi[abs].

  26. Bloom, BP; Graff, BM; Ghosh, S; Beratan, DN; Waldeck, DH, "Chirality Control of Electron Transfer in Quantum Dot Assemblies.", Journal of the American Chemical SocietyJuly,, 2017, 139(26), 9038-9043 [doi[abs].

  27. 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 SocietyMay,, 2017, 139(19), 6726-6735 [doi[abs].

  28. 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 ScienceDecember,, 2016, 2(12), 954-966 [doi[abs].

  29. Polizzi, NF; Therien, MJ; Beratan, DN, "Mean First-Passage Times in Biology.", Israel Journal of ChemistryNovember,, 2016, 56(9-10), 816-824 [doi[abs].

  30. Beratan, DN; Waldeck, DH, "DNA charge transfer: Hot holes break the speed limit.", Nature ChemistryOctober,, 2016, 8(11), 992-993 [doi].

  31. Liu, C; Xiang, L; Zhang, Y; Zhang, P; Beratan, DN; Li, Y; Tao, N, "Engineering nanometre-scale coherence in soft matter.", Nature ChemistryOctober,, 2016, 8(10), 941-945 [doi[abs].

  32. Zhang, Y; Zhang, WB; Liu, C; Zhang, P; Balaeff, A; Beratan, DN, "DNA charge transport: Moving beyond 1D", Surface ScienceOctober,, 2016, 652, 33-38, Elsevier BV [doi[abs].

  33. 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 AmericaJuly,, 2016, 113(29), 8115-8120 [doi[abs].

  34. Liu, C; Beratan, DN; Zhang, P, "Coarse-Grained Theory of Biological Charge Transfer with Spatially and Temporally Correlated Noise.", Journal of Physical Chemistry BApril,, 2016, 120(15), 3624-3633 [doi[abs].

  35. 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 ComputationApril,, 2016, 12(4), 1942-1952 [doi[abs].

  36. 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 AMarch,, 2016, 120(11), 1933-1943 [doi[abs].

  37. 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 SocietyFebruary,, 2016, 138(7), 2130-2133 [doi[abs].

  38. 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 AJanuary,, 2016, 120(3), 473 [doi].

  39. 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 BJanuary,, 2016, 120(3), 596 [doi].

  40. 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)January,, 2016, 45(2), 842 [doi[abs].

  41. 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 : PccpDecember,, 2015, 17(46), 30854-30866 [doi[abs].

  42. Polizzi, NF; Beratan, DN, "Open-Access, Interactive Explorations for Teaching and Learning Quantum Dynamics", Journal of Chemical EducationNovember,, 2015, 92(12), 2161-2164, American Chemical Society (ACS) [doi[abs].

  43. Polizzi, NF; Migliore, A; Therien, MJ; Beratan, DN, "Defusing redox bombs?", Proceedings of the National Academy of Sciences of the United States of AmericaSeptember,, 2015, 112(35), 10821-10822 [doi].

  44. 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 LettersJuly,, 2015, 6(13), 2434-2438 [doi[abs].

  45. "Correction for Migliore et al., Sensing of molecules using quantum dynamics.", Proceedings of the National Academy of Sciences of the United States of AmericaJune,, 2015, 112(25), E3310 [doi].

  46. Lin, J; Balamurugan, D; Zhang, P; Skourtis, SS; Beratan, DN, "Two-Electron Transfer Pathways.", Journal of Physical Chemistry BJune,, 2015, 119(24), 7589-7597 [doi[abs].

  47. Migliore, A; Naaman, R; Beratan, DN, "Sensing of molecules using quantum dynamics.", Proceedings of the National Academy of Sciences of the United States of AmericaMay,, 2015, 112(19), E2419-E2428 [doi[abs].

  48. 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)May,, 2015, 44(18), 8609-8616 [doi[abs].

  49. 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 SocietyApril,, 2015, 137(15), 5113-5122 [Gateway.cgi], [doi].

  50. 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 SocietyApril,, 2015, 137(15), 5113-5122 [doi[abs].

  51. Rupakheti, C; Virshup, A; Yang, W; Beratan, DN, "Strategy to discover diverse optimal molecules in the small molecule universe.", Journal of Chemical Information and ModelingMarch,, 2015, 55(3), 529-537 [doi[abs].

  52. 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 ResearchFebruary,, 2015, 48(2), 474-481 [doi[abs].

  53. 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 ANovember,, 2014, 118(45), 10407-10415 [doi[abs].

  54. 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 AmericaJuly,, 2014, 111(28), 10049-10054 [doi[abs].

  55. Kuznetsov, AE; Beratan, DN, "Structural and electronic properties of bare and capped Cd 33Se33 and Cd33Te33 quantum dots", The Journal of Physical Chemistry CApril,, 2014, 118(13), 7094-7109, American Chemical Society (ACS) [doi[abs].

  56. Migliore, A; Polizzi, NF; Therien, MJ; Beratan, DN, "Biochemistry and theory of proton-coupled electron transfer.", Chemical ReviewsApril,, 2014, 114(7), 3381-3465 [doi].

  57. Venkatramani, R; Wierzbinski, E; Waldeck, DH; Beratan, DN, "Breaking the simple proportionality between molecular conductances and charge transfer rates.", Faraday DiscussionsJanuary,, 2014, 174, 57-78 [doi[abs].

  58. 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 BDecember,, 2013, 117(49), 15903-15916 [24117405], [doi[abs].

  59. 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 SocietyNovember,, 2013, 135(46), 17650 [doi].

  60. 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 SocNovember,, 2013, 135(46), 17650 [24215303], [doi].

  61. 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 COctober,, 2013, 117(43), 22250-22259, American Chemical Society (ACS) [Gateway.cgi], [doi[abs].

  62. 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", The Journal of Physical Chemistry COctober,, 2013, 117(43), 22401-22411, American Chemical Society (ACS) [Gateway.cgi], [doi[abs].

  63. 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 BAugust,, 2013, 117(31), 9129-9141 [23895339], [doi[abs].

  64. 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 NanoJune,, 2013, 7(6), 5391-5401 [23692478], [doi[abs].

  65. 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 SocietyMay,, 2013, 135(19), 7296-7303 [23548177], [doi[abs].

  66. 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 SocietyApril,, 2013, 135(16), 6084-6091 [23510488], [doi[abs].

  67. 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., 2013(135), 6084-6091.

  68. 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 : PccpDecember,, 2012, 14(46), 16002-16013 [23089917], [doi[abs].

  69. 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 PhysicsOctober,, 2012, 407, 97-109, Elsevier BV [doi[abs].

  70. 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 : PccpOctober,, 2012, 14(40), 13881-13889 [22955681], [doi[abs].

  71. Beratan, DN; Onuchic, JN, "Redox redux.", Physical Chemistry Chemical Physics : PccpOctober,, 2012, 14(40), 13728 [22960628], [doi].

  72. 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 SocietyAugust,, 2012, 134(31), 13141 [22834983], [doi].

  73. 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 SocietyJune,, 2012, 134(22), 9335-9342 [22548314], [doi[abs].

  74. 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 CMay,, 2012, 116(17), 9724-9733, American Chemical Society (ACS) [doi[abs].

  75. Kuznetsov, AE; Balamurugan, D; Skourtis, SS; Beratan, DN, "Structural and electronic properties of bare and capped Cd nSen/CdnTen Nanoparticles (n = 6, 9)", The Journal of Physical Chemistry CMarch,, 2012, 116(12), 6817-6830, American Chemical Society (ACS) [doi[abs].

  76. Balabin, IA; Hu, X; Beratan, DN, "Exploring biological electron transfer pathway dynamics with the Pathways plugin for VMD.", Journal of Computational ChemistryMarch,, 2012, 33(8), 906-910 [22298319], [doi[abs].

  77. Polizzi, NF; Skourtis, SS; Beratan, DN, "Physical constraints on charge transport through bacterial nanowires.", Faraday DiscussionsJanuary,, 2012, 155, 43-62 [22470966], [doi[abs].

  78. 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 CSeptember,, 2011, 115(34), 17123-17135, American Chemical Society (ACS) [doi[abs].

  79. 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 ASeptember,, 2011, 115(34), 9377-9391 [21598926], [doi[abs].

  80. 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 AJune,, 2011, 115(22), 5525-5539 [21568299], [doi[abs].

  81. Carias, H; Beratan, DN; Skourtis, SS, "Floquet analysis for vibronically modulated electron tunneling.", Journal of Physical Chemistry BMay,, 2011, 115(18), 5510-5518 [21476504], [doi[abs].

  82. Venkatramani, R; Keinan, S; Balaeff, A; Beratan, DN, "Nucleic Acid Charge Transfer: Black, White and Gray.", Coordination Chemistry ReviewsApril,, 2011, 255(7-8), 635-648 [21528017], [doi[abs].

  83. 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 ComputationMarch,, 2011, 7(3), 625-632 [21516178], [doi[abs].

  84. Beratan, DN; Naaman, R; Waldeck, DH, "Topics in Current Chemistry: Preface", Topics in current chemistryFebruary,, 2011, 298, ix-x.

  85. Skourtis, SS; Beratan, DN; Waldeck, DH, "Coherence in electron transfer pathways.", Procedia ChemistryJanuary,, 2011, 3(1), 99-104 [doi[abs].

  86. Ben-Moshe, V; Beratan, DN; Nitzan, A; Skourtis, SS, "Chiral control of current transfer in molecules.", Topics in current chemistryJanuary,, 2011, 298(298), 259-278 [21321805], [doi[abs].

  87. 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 SocietyJanuary,, 2011, 133(1), 62-72 [21141966], [doi[abs].

  88. Venkatramani, R; Keinan, S; Balaeff, A; Beratan, DN, "Electron transfer in nucleic acids: Black, white, and gray", Coord. Chem. Revs., 2011(255), 635-648.

  89. 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 CDecember,, 2010, 114(48), 20496-20502, American Chemical Society (ACS) [doi[abs].

  90. De Mey, K; 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 MechanicsOctober,, 2010, 7774, SPIE [doi[abs].

  91. Hu, X; Hu, H; Beratan, DN; Yang, W, "A gradient-directed Monte Carlo approach for protein design.", Journal of Computational ChemistryAugust,, 2010, 31(11), 2164-2168 [20186860], [doi[abs].

  92. 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 SocietyJune,, 2010, 132(23), 7946-7956 [20433175], [doi[abs].

  93. Ben-Moshe, V; Nitzan, A; Skourtis, SS; Beratan, DN, "Steady-state theory of current transfer", The Journal of Physical Chemistry CMay,, 2010, 114(17), 8005-8013, American Chemical Society (ACS) [repository], [doi[abs].

  94. Hammill, JT; Contreras-García, J; Virshup, AM; Beratan, D; Yang, W; Wipf, P, "Synthesis and chemical diversity analysis of bicyclo[3.3.1]non-3-en-2-ones.", TetrahedronMarch,, 2010, 66(31), 5852-5862 [doi[abs].

  95. 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 CFebruary,, 2010, 114(5), 2349-2359, American Chemical Society (ACS) [repository], [doi[abs].

  96. Skourtis, SS; Waldeck, DH; Beratan, DN, "Fluctuations in biological and bioinspired electron-transfer reactions.", Annual Review of Physical ChemistryJanuary,, 2010, 61(61), 461-485 [20192814], [doi[abs].

  97. 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., 2010(132), 7946-7956.

  98. 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 ComputationDecember,, 2009, 5(12), 3321-3329 [doi[abs].

  99. 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 SocietyDecember,, 2009, 131(50), 18060-18062 (Highlighted in Chemical and & Engineering News 12/7/09; Nature Chemistry 12/11/09.) [19928957], [doi[abs].

  100. Hu, X; Beratan, DN; Yang, W, "Emergent strategies for inverse molecular design", Science in China Series BNovember,, 2009, 52(11), 1769-1776, Springer Nature [doi[abs].

  101. 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 MechanicsOctober,, 2009, 7403, SPIE [doi[abs].

  102. 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 PhysicsOctober,, 2009, 131(15), 154117 [20568857], [doi[abs].

  103. Beratan, DN; Skourtis, SS; Balabin, IA; Balaeff, A; Keinan, S; Venkatramani, R; Xiao, D, "Steering electrons on moving pathways.", Accounts of Chemical ResearchOctober,, 2009, 42(10), 1669-1678 [19645446], [doi[abs].

  104. 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 BiosystSeptember,, 2009, 5(9), 927-930 [19668856], [doi[abs].

  105. 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 AmericaAugust,, 2009, 106(34), 14253-14258 [19706508], [doi[abs].

  106. Mukhopadhyay, P; Wipf, P; Beratan, DN, "Optical signatures of molecular dissymmetry: combining theory with experiments to address stereochemical puzzles.", Accounts of Chemical ResearchJune,, 2009, 42(6), 809-819 [19378940], [doi[abs].

  107. 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 SocietyMay,, 2009, 131(18), 6498-6507 [19382798], [doi[abs].

  108. Xiao, D; Skourtis, SS; Rubtsov, IV; Beratan, DN, "Turning charge transfer on and off in a molecular interferometer with vibronic pathways.", Nano LettersMay,, 2009, 9(5), 1818-1823 [19435376], [doi[abs].

  109. 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, 2009(131), 154117.

  110. 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, 2009(5), 3321-3329.

  111. 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, 2009(5), 927-930.

  112. 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, 2009(131), 6498-6507.

  113. Skourtis, SS; Beratan, DN; Naaman, R; Nitzan, A; Waldeck, DH, "Chiral control of electron transmission through molecules.", Physical Review LettersDecember,, 2008, 101(23), 238103 [19113598], [doi[abs].

  114. Mukhopadhyay, P; Zuber, G; Beratan, DN, "Characterizing aqueous solution conformations of a peptide backbone using Raman optical activity computations.", Biophysical JournalDecember,, 2008, 95(12), 5574-5586 [doi[abs].

  115. Balamurugan, D; Yang, W; Beratan, DN, "Exploring chemical space with discrete, gradient, and hybrid optimization methods.", The Journal of Chemical PhysicsNovember,, 2008, 129(17), 174105 [19045331], [doi[abs].

  116. Keinan, S; Therien, MJ; Beratan, DN; Yang, W, "Molecular design of porphyrin-based nonlinear optical materials.", The Journal of Physical Chemistry ANovember,, 2008, 112(47), 12203-12207 [18973325], [doi[abs].

  117. Balabin, IA; Beratan, DN; Skourtis, SS, "Persistence of structure over fluctuations in biological electron-transfer reactions.", Physical Review LettersOctober,, 2008, 101(15), 158102 (Cover Article.) [18999647], [doi[abs].

  118. 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 SocietyOctober,, 2008, 130(40), 13264-13273 [18781753], [doi[abs].

  119. Xiao, D; Bulat, FA; Yang, W; Beratan, DN, "A donor-nanotube paradigm for nonlinear optical materials.", Nano LettersSeptember,, 2008, 8(9), 2814-2818 [18698728], [doi[abs].

  120. 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 ChemistrySeptember,, 2008, 6(18), 3256-3263 (Cover Article.) [18802630], [doi[abs].

  121. 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 SocietySeptember,, 2008, 130(35), 11752-11761 [18693722], [doi[abs].

  122. Hu, X; Beratan, DN; Yang, W, "A gradient-directed Monte Carlo approach to molecular design.", The Journal of Chemical PhysicsAugust,, 2008, 129(6), 064102 [18715046], [doi[abs].

  123. Hu, X; Beratan, DN; Yang, W, "A gradient-directed Monte Carlo approach to molecular design.", The Journal of Chemical PhysicsAugust,, 2008, 129(6), 064102 [doi[abs].

  124. Xiao, D; Yang, W; Beratan, DN, "Inverse molecular design in a tight-binding framework.", The Journal of Chemical PhysicsJuly,, 2008, 129(4), 044106 [18681633], [doi[abs].

  125. 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 BMarch,, 2008, 112(10), 3168-3176 [18271573], [doi[abs].

  126. 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 ChemistryFebruary,, 2008, 9(2), 265-271 [18219646], [doi[abs].

  127. Beratan, DN; Balabin, IA, "Heme-copper oxidases use tunneling pathways.", Proceedings of the National Academy of Sciences of the United States of AmericaJanuary,, 2008, 105(2), 403-404 [18180451], [doi].

  128. 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, 2008(112), 3168-3176.

  129. Skourtis, SS; Beratan, DN, "A molecular double slit paradigm", Aip Conference ProceedingsDecember,, 2007, 963(2), 809-812, AIP [doi[abs].

  130. Skourtis, SS; Beratan, DN, "Biochemistry. Photosynthesis from the protein's perspective.", Science (New York, N.Y.)May,, 2007, 316(5825), 703-704 [17478711], [doi].

  131. 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 SocietyApril,, 2007, 129(14), 4206-4216 [17358057], [doi[abs].

  132. Prytkova, TR; Kurnikov, IV; Beratan, DN, "Coupling coherence distinguishes structure sensitivity in protein electron transfer.", Science (New York, N.Y.)February,, 2007, 315(5812), 622-625 [17272715], [doi[abs].

  133. 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 AmericaJanuary,, 2007, 104(3), 802-807 [17209014], [doi[abs].

  134. Skourtis, SS; Prytkova, T; Beratan, DN, "Flavin Charge Transfer Transitions Assist DNA Photolyase Electron Transfer.", Aip Conference ProceedingsJanuary,, 2007, 963, 674-677 [23226907], [doi[abs].

  135. 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 AJanuary,, 2007, 111(1), 176-181 [17201401], [doi[abs].

  136. Mukhopadhyay, P; Zuber, G; Wipf, P; Beratan, DN, "Contribution of a solute's chiral solvent imprint to optical rotation.", Angewandte Chemie International EditionJanuary,, 2007, 46(34), 6450-6452 [17645276], [doi].

  137. 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, 357-382, Elsevier [doi[abs].

  138. 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 ChemistryDecember,, 2006, 7(12), 2483-2486 [17072929], [doi].

  139. 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 PhotobiologySeptember,, 2006, 82(5), 1365-1369 [16563025], [doi[abs].

  140. Skourtis, SS; Beratan, DN, "Guest editorial: Electron transfer", Molecular SimulationAugust,, 2006, 32(9), 675-676, Informa UK Limited [doi].

  141. Kawatsu, T; Beratan, DN, "Electron transfer between cofactors in protein domains linked by a flexible tether", Chemical PhysicsJuly,, 2006, 326(1), 259-269, Elsevier BV [pdf], [doi[abs].

  142. 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.)June,, 2006, 20(6), 1201-1217 [16574741], [doi[abs].

  143. Kawatsu, T; Beratan, DN; Kakitani, T, "Conformationally averaged score functions for electronic propagation in proteins.", Journal of Physical Chemistry BMarch,, 2006, 110(11), 5747-5757 [16539520], [doi[abs].

  144. Wang, M; Hu, X; Beratan, DN; Yang, W, "Designing molecules by optimizing potentials.", Journal of the American Chemical SocietyMarch,, 2006, 128(10), 3228-3232 [16522103], [doi[abs].

  145. 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 : PccpJanuary,, 2006, 8(1), 63-67 [16482245], [doi[abs].

  146. 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 LettersNovember,, 2005, 7(23), 5269-5272 [16268555], [doi[abs].

  147. Lin, J; Balabin, IA; Beratan, DN, "The nature of aqueous tunneling pathways between electron-transfer proteins.", Science (New York, N.Y.)November,, 2005, 310(5752), 1311-1313 [16311331], [doi[abs].

  148. Zuber, G; Goldsmith, M-R; Beratan, DN; Wipf, P, "Assignment of the absolute configuration of [n]-ladderanes by TD-DFT optical rotation calculations.", ChiralityOctober,, 2005, 17(8), 507-510 [16121333], [doi[abs].

  149. 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 LettersAugust,, 2005, 412(1-3), 171-175, Elsevier BV [pdf], [doi[abs].

  150. 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 SocietyAugust,, 2005, 127(32), 11303-11310 [16089459], [doi[abs].

  151. 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, 15-33, Wiley-VCH Verlag GmbH & Co. KGaA [doi].

  152. 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 BApril,, 2005, 109(15), 7529-7534 [16851864], [doi[abs].

  153. 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 ChemistryApril,, 2005, 6(4), 595-597 [15881572], [doi].

  154. 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 AmericaMarch,, 2005, 102(10), 3552-3557 [15738409], [doi[abs].

  155. Prytkova, TR; Kurnikov, IV; Beratan, DN, "Ab initio based calculations of electron-transfer rates in metalloproteins.", Journal of Physical Chemistry BFebruary,, 2005, 109(4), 1618-1625 [16851133], [doi[abs].

  156. Galperin, M; Beratan, DN, "Simulation of scanning tunneling microscope images of 1,3-cyclohexadiene bound to a silicon surface.", Journal of Physical Chemistry BFebruary,, 2005, 109(4), 1473-1480 [16851118], [doi[abs].

  157. Galperin, M; Beratan, DN, "Simulation of STM images of 1,4 cyclohexadiene bound to a silicon surface", J. Phys. Chem B, 2005, 109(4), 1473-1480 [pdf], [doi[abs].

  158. Lin, J; Balabin, IA; Beratan, DN, "Water -mediated tunneling between proteins", Science, 2005, 310(5752), 1311-1313 [pdf], [doi[abs].

  159. 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 BOctober,, 2004, 108(43), 16960-16964, American Chemical Society (ACS) [pdf], [doi[abs].

  160. Skourtis, SS; Waldeck, DH; Beratan, DN, "Inelastic electron tunneling erases coupling-pathway interferences", Journal of Physical Chemistry BOctober,, 2004, 108(40), 15511-15518, American Chemical Society (ACS) [doi[abs].

  161. 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 SocietyAugust,, 2004, 126(30), 9464, American Chemical Society (ACS) ((Addition/Correction) DOI: 10.1021/ja047614e.) [ja047614e], [doi].

  162. 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 JournalAugust,, 2004, 87(2), 1369-1377 [15298939], [doi[abs].

  163. 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 AJuly,, 2004, 108(26), 5655-5661, American Chemical Society (ACS) [doi[abs].

  164. 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 SocietyApril,, 2004, 126(16), 5022-5023 [15099057], [doi[abs].

  165. 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 SocietyMarch,, 2004, 126(9), 2785-2798 [14995196], [doi[abs].

  166. Berlin, YA; Kurnikov, IV; Beratan, D; Ratner, MA; Burin, AL, "DNA Electron Transfer Processes: Some Theoretical Notions", Topics in current chemistry, 2004, 237, 1-36, Springer Berlin Heidelberg [doi].

  167. Skourtis, SS; Waldeck, DH; Beratan, DN, "Loss of Pathway Coherence in Inelastic Bridge-mediated Electron Transfer", J. Phys. Chem. B, 2004, 108(40), 15511-15518 [pdf], [doi[abs].

  168. 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., 2004, 126(9), 2785-2798 [pdf], [doi[abs].

  169. Goldsmith, M-R; Jayasuriya, N; Beratan, DN; Wipf, P, "Optical rotation of noncovalent aggregates.", Journal of the American Chemical SocietyDecember,, 2003, 125(51), 15696-15697 [14677931], [doi[abs].

  170. 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 BAugust,, 2003, 107(31), 7884-7888, American Chemical Society (ACS) [doi[abs].

  171. 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., 2003, 107(31), 7884-7888 [abs].

  172. Beratan, DN; Kondru, RK; Wipf, P, "Optical activity: From structure - Function to structure prediction", Acs Symposium SeriesDecember,, 2002, 810, 104-118 (J. Hicks, editor.) [abs].

  173. 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 AmericaOctober,, 2002, 99(20), 12536-12541 [12228728], [doi[abs].

  174. 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 SocietyJune,, 2002, 124(24), 6849-6859 [12059205], [doi[abs].

  175. 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 AMarch,, 2002, 106(10), 2002-2006, American Chemical Society (ACS) [pdf], [doi[abs].

  176. Tong, GSM; Kurnikov, IV; Beratan, DN, "Tunneling energy effects on GC oxidation in DNA", Journal of Physical Chemistry BMarch,, 2002, 106(9), 2381-2392, American Chemical Society (ACS) [pdf], [doi[abs].

  177. 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 BJanuary,, 2002, 106(1), 7-10, American Chemical Society (ACS) [pdf], [doi[abs].

  178. 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), 2002, 99(20), 12536-12541 [12536], [doi[abs].

  179. 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 SocietySeptember,, 2001, 123(37), 8961-8966 [11552802], [doi[abs].

  180. Kurnikov, IV; Charnley, AK; Beratan, DN, "From ATP to electron transfer: Electrostatics and free-energy transduction in nitrogenase", Journal of Physical Chemistry BJune,, 2001, 105(23), 5359-5367, American Chemical Society (ACS) [pdf], [doi[abs].

  181. 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", TetrahedronFebruary,, 2001, 57(8), 1483-1487, Elsevier BV [pdf], [doi[abs].

  182. 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 AAugust,, 2000, 104(32), 7593-7599, American Chemical Society (ACS) [pdf], [doi[abs].

  183. 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 LettersJune,, 2000, 2(11), 1509-1512 [10841466], [doi[abs].

  184. 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 SocietyMay,, 2000, 122(19), 4608-4617, American Chemical Society (ACS) [pdf], [doi[abs].

  185. 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 SocietyMay,, 2000, 122(18), 4532-4533, American Chemical Society (ACS) [pdf], [doi].

  186. 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 SocietyApril,, 2000, 122(14), 3552-3553, American Chemical Society (ACS) [pdf], [doi].

  187. Skourtis, SS; Beratan, DN, "Theories of structure-function relationships for bridge-mediated electron transfer reactions", Advances in Chemical PhysicsDecember,, 1999, 106, 377-452, JOHN WILEY & SONS INC [doi].

  188. 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: AsymmetryOctober,, 1999, 10(21), 4143-4150, Elsevier BV [pdf], [doi[abs].

  189. Kondru, RK; Wipf, P; Beratan, DN, "Structural and Conformational Dependence of Optical Rotation Angles", The Journal of Physical Chemistry AAugust,, 1999, 103(33), 6603-6611, American Chemical Society (ACS) [pdf], [doi[abs].

  190. Zusman, LD; Beratan, DN, "Electron transfer in three-center chemical systems", The Journal of Chemical PhysicsJune,, 1999, 110(21), 10468-10481, AIP Publishing [doi[abs].

  191. S.S. Skourtis and D.N. Beratan, "Theories of structure-function relationships for bridge-mediated electron transfer", in Adv. Chem. Phys., 1999, 106, 377-452 (Chapter 8.).

  192. Zusman, LD; Beratan, DN, "Electron transfer in three-state systems", J. Chem. Phys., 1999, 110(21), 10468-10481 [GetPDFServlet[abs].

  193. 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.)December,, 1998, 282(5397), 2247-2250 [9856945], [doi[abs].

  194. 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 SocietySeptember,, 1998, 120(35), 8927-8932, American Chemical Society (ACS) [Gateway.cgi], [doi].

  195. Zusman, LD; Beratan, DN, "Electron transfer in the photosynthetic reaction center: mechanistic implications of mutagenesis studies.", Spectrochimica Acta. Part A, Molecular and Biomolecular SpectroscopyAugust,, 1998, 54A(9), 1211-1218 [9734088], [doi[abs].

  196. 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", The Journal of Physical Chemistry AJuly,, 1998, 102(28), 5529-5541, American Chemical Society (ACS) [pdf], [doi[abs].

  197. 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", ChemtractsMay,, 1998, 11(5), 359-365 [abs].

  198. Beratan, D; Skourtis, S, "Electron transfer mechanisms.", Current Opinion in Chemical BiologyApril,, 1998, 2(2), 235-243 [pdf], [doi[abs].

  199. Priyadarshy, S; Risser, SM; Beratan, DN, "DNA-mediated electron transfer", Journal of Biological Inorganic Chemistry : Jbic : a Publication of the Society of Biological Inorganic ChemistryApril,, 1998, 3(2), 196-200, Springer Nature [pdf], [doi[abs].

  200. 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 SocietyMarch,, 1998, 120(9), 2204-2205, American Chemical Society (ACS) [pdf], [doi].

  201. 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 BSeptember,, 1997, 101(36), 7095-7099, American Chemical Society (ACS) [pdf], [doi[abs].

  202. 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 SocietyJune,, 1997, 119(24), 5690-5700, American Chemical Society (ACS) [pdf], [doi[abs].

  203. Zusman, LD; Beratan, DN, "Three-state model for two-electron transfer reactions", The Journal of Physical Chemistry AMay,, 1997, 101(22), 4136-4141, American Chemical Society (ACS) [pdf], [doi[abs].

  204. Wolfgang, J; Risser, SM; Priyadarshy, S; Beratan, DN, "Secondary structure conformations and long range electronic interactions in oligopeptides", Journal of Physical Chemistry BApril,, 1997, 101(15), 2986-2991, American Chemical Society (ACS) [pdf], [doi[abs].

  205. Skourtis, SS; Beratan, DN, "Electron transfer contact maps", Journal of Physical Chemistry BFebruary,, 1997, 101(7), 1215-1234, American Chemical Society (ACS) [pdf], [doi[abs].

  206. Beratan, DN; Priyadarshy, S; Risser, SM, "DNA: Insulator or wire?", Chemistry & BiologyJanuary,, 1997, 4(1), 3-8 [pdf], [doi[abs].

  207. Skourtis, SS; Beratan, DN, "High and low resolution theories of protein electron transfer", Journal of Biological Inorganic Chemistry : Jbic : a Publication of the Society of Biological Inorganic ChemistryJanuary,, 1997, 2(3), 378-386, Springer Nature [pdf], [doi[abs].

  208. 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.", ChiralityJanuary,, 1997, 9(5-6), 469-477 [9329177], [doi[abs].

  209. 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, 1997, 9(5-6), 468-477 [PDFSTART], [doi[abs].

  210. Priyadarshy, S; Beratan, DN; Risser, SM, "DNA double-helix-mediated long-range electron transfer", International Journal of Quantum ChemistryDecember,, 1996, 60(8), 1789-1795, WILEY [doi[abs].

  211. 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 ReviewsNovember,, 1996, 96(7), 2459-2490 [11848833], [doi].

  212. 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 ChemistryOctober,, 1996, 100(44), 17678-17682, American Chemical Society (ACS) [pdf], [doi[abs].

  213. Kuhn, C; Beratan, DN, "Inverse strategies for molecular design", The Journal of Physical ChemistryJune,, 1996, 100(25), 10595-10599, American Chemical Society (ACS) [pdf], [doi[abs].

  214. Priyadarshy, S; Skourtis, SS; Risser, SM; Beratan, DN, "Bridge-mediated electronic interactions: Differences between Hamiltonian and Green function partitioning in a non-orthogonal basis", The Journal of Chemical PhysicsJune,, 1996, 104(23), 9473-9481, AIP Publishing [GetPDFServlet], [doi[abs].

  215. Skourtis, SS; Onuchic, JN; Beratan, DN, "A method to analyze multi-pathway effects on protein mediated donor-acceptor coupling interactions", Inorganica Chimica ActaFebruary,, 1996, 243(1-2), 167-175, Elsevier BV [doi[abs].

  216. 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 SocietyFebruary,, 1996, 118(6), 1504-1510, American Chemical Society (ACS) [pdf], [doi[abs].

  217. Kurnikov, IV; Beratan, DN, "Ab initio based effective Hamiltonians for long-range electron transfer: Hartree-Fock analysis", The Journal of Chemical PhysicsJanuary,, 1996, 105(21), 9561-9573, AIP Publishing [GetPDFServlet], [doi[abs].

  218. Zusman, LD; Beratan, DN, "Two-electron transfer reactions in polar solvents", The Journal of Chemical PhysicsJanuary,, 1996, 105(1), 165-176, AIP Publishing [GetPDFServlet], [doi[abs].

  219. Aquino, AJA; Beroza, P; Beratan, DN; Onuchic, JN, "Docking and electron transfer between cytochrome c2 and the photosynthetic reaction center", Chemical PhysicsAugust,, 1995, 197(3), 277-288, Elsevier BV [doi[abs].

  220. 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 BiomembranesJune,, 1995, 27(3), 285-293 [8847342], [doi[abs].

  221. Risser, SM; Beratan, DN, "What is the anharmonicity of a molecule's electronic wave function?", The Journal of Physical ChemistryJanuary,, 1995, 99(7), 1935-1942, American Chemical Society (ACS) [pdf], [doi[abs].

  222. SKOURTIS, SS; BERATAN, DN; ONUCHIC, JN, "THE 2-STATE REDUCTION FOR ELECTRON AND HOLE TRANSFER IN BRIDGE-MEDIATED ELECTRON-TRANSFER REACTIONS", Chemical PhysicsOctober,, 1993, 176(2-3), 501-520, Elsevier BV [doi[abs].

  223. Risser, SM; Beratan, DN; Marder, SR, "Structure-Function Relationships for β, the First Molecular Hyperpolarizability", Journal of the American Chemical SocietyAugust,, 1993, 115(17), 7719-7728, American Chemical Society (ACS) [pdf], [doi[abs].

  224. Waldeck, DH; Beratan, DN, "Molecular electronics: observation of molecular rectification.", Science (New York, N.Y.)July,, 1993, 261(5121), 576-577 [17758166], [doi].

  225. 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 SocietyMarch,, 1993, 115(6), 2508-2510, American Chemical Society (ACS) [Gateway.cgi], [doi].

  226. Regan, JJ; Risser, SM; Beratan, DN; Onuchic, JN, "Protein electron transport: Single versus multiple pathways", The Journal of Physical ChemistryJanuary,, 1993, 97(50), 13083-13088, American Chemical Society (ACS) [pdf], [doi[abs].

  227. 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 ChemistryJanuary,, 1993, 97(17), 4523-4527, American Chemical Society (ACS) [doi[abs].

  228. Risser, SM; Beratan, DN; Onuchic, JN, "Electronic coupling in starburst dendrimers", J. Phys. Chem., 1993, 97(17), 4523-4527 [pdf[abs].

  229. Beratan, DN; Onuchic, JN; Winkler, JR; Gray, HB, "Electron-tunneling pathways in proteins.", Science (New York, N.Y.)December,, 1992, 258(5089), 1740-1741 [1334572], [doi].

  230. 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 SocietyMay,, 1992, 114(11), 4043-4046, American Chemical Society (ACS) [pdf], [doi[abs].

  231. Onuchic, JN; Beratan, DN; Winkler, JR; Gray, HB, "Pathway analysis of protein electron-transfer reactions.", Annual Review of Biophysics and Biomolecular StructureJanuary,, 1992, 21, 349-377 [1326356], [doi].

  232. 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 ChemistryJanuary,, 1992, 96(7), 2852-2855, American Chemical Society (ACS) [pdf], [doi[abs].

  233. Marder, SR; Cheng, LTA; Tiemann, BG; Beratan, DN, "Structure/property relationships for molecular second-order nonlinear optics (Invited Paper)", Smart Structures and Materials 2005: Active Materials: Behavior and MechanicsDecember,, 1991, 1560, 86-97, SPIE [GetPDFServlet], [doi[abs].

  234. Beratan, DN; Betts, JN; Onuchic, JN, "Protein electron transfer rates set by the bridging secondary and tertiary structure.", Science (New York, N.Y.)May,, 1991, 252(5010), 1285-1288 [1656523], [doi[abs].

  235. Marder, SR; Beratan, DN; Cheng, LT, "Approaches for optimizing the first electronic hyperpolarizability of conjugated organic molecules.", Science (New York, N.Y.)April,, 1991, 252(5002), 103-106 [17739081], [doi[abs].

  236. 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 PhysicsJanuary,, 1991, 95(2), 1131-1138, AIP Publishing [GetPDFServlet], [doi[abs].

  237. BERATAN, DN; ONUCHIC, JN, "ELECTRON-TRANSFER - FROM MODEL COMPOUNDS TO PROTEINS", Mechanistic Bioinorganic ChemistryJanuary,, 1991(228), 71-90, AMER CHEMICAL SOC [Gateway.cgi].

  238. BERATAN, DN, "ELECTRONIC HYPERPOLARIZABILITY AND CHEMICAL-STRUCTURE", Acs Symposium Series, 1991, 455, 89-102.

  239. Beratan, DN, "Strategies for the 'molecular engineering' of chemical, electronic, and optical devices", Proceedings of the Intersociety Energy Conversion Engineering ConferenceDecember,, 1990, 3, 519-520 [abs].

  240. Onuchic, J; Beratan, D, "Tunneling pathways in proteins: From biology to molecular electronics", Annual International Conference of the Ieee Engineering in Medicine and Biology ProceedingsDecember,, 1990(pt 4), 1764-1765 [abs].

  241. BERATAN, DN; ONUCHIC, JN; BETTS, JN; BOWLER, BE; GRAY, HB, "ELECTRON-TUNNELING PATHWAYS IN RUTHENATED PROTEINS", Journal of the American Chemical SocietyOctober,, 1990, 112(22), 7915-7921, AMER CHEMICAL SOC (See commentary on this work in CHEMTRACTS- INORGANIC CHEMISTRY 3, 79 (1991) and The New Biologist, 3, 651 (1991).) [pdf], [doi[abs].

  242. Beratan, DN, "Controlled Electron Transfer for Molecular Electronics", Molecular Crystals and Liquid Crystals Incorporating Nonlinear OpticsOctober,, 1990, 190(1), 85-94, Informa UK Limited [Gateway.cgi], [doi].

  243. Onuchic, JN; Beratan, DN, "A predictive theoretical model for electron tunneling pathways in proteins", The Journal of Chemical PhysicsJanuary,, 1990, 92(1), 722-733, AIP Publishing [GetPDFServlet], [doi[abs].

  244. Beratan, DN; Nelson Onuchic, J; Betts, JN; Bowler, BE; Gray, HB, "Electron-Tunneling Pathways in Ruthenated Proteins", Journal of the American Chemical SocietyJanuary,, 1990, 112(22), 7915-7921, American Chemical Society (ACS) [doi[abs].

  245. Beratan, DN; Hopfield, JJ; Onuchic, JN, "Ultrasmall memories based on electron transfer reactions", Annual International Conference of the Ieee Engineering in Medicine and Biology ProceedingsDecember,, 1989, 11 pt 4, 1322, IEEE [doi[abs].

  246. Beratan, DN; Onuchic, JN, "Electron tunneling pathways in proteins: influences on the transfer rate.", Photosynthesis ResearchDecember,, 1989, 22(3), 173-186 [doi[abs].

  247. 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", Smart Structures and Materials 2005: Active Materials: Behavior and MechanicsJuly,, 1989, 1080, 101-107, SPIE [Gateway.cgi], [doi[abs].

  248. Hopfield, JJ; Onuchic, JN; Beratan, DN, "Electronic shift register memory based on molecular electron-transfer reactions", The Journal of Physical ChemistryJanuary,, 1989, 93(17), 6350-6357, American Chemical Society (ACS) [pdf], [doi[abs].

  249. Beratan, DN, "Influence of gap states on the nonresonant second hyperpolarizabilities of conjugated organic polymers", The Journal of Physical ChemistryJanuary,, 1989, 93(10), 3915-3920, American Chemical Society (ACS) [pdf], [doi[abs].

  250. 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, 1989, 42, 468-473.

  251. 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", Smart Structures and Materials 2005: Active Materials: Behavior and MechanicsDecember,, 1988, 971, 17-24, SPIE [doi[abs].

  252. Hopfield, JJ; Onuchic, JN; Beratan, DN, "A molecular shift register based on electron transfer.", Science (New York, N.Y.)August,, 1988, 241(4867), 817-820 [17829175], [doi[abs].

  253. Onuchic, JN; Beratan, DN, "Adiabaticity criteria for outer-sphere bimolecular electron-transfer reactions", The Journal of Physical ChemistryJanuary,, 1988, 92(17), 4817-4820, American Chemical Society (ACS) [pdf], [doi[abs].

  254. Beratan, DN; Onuchic, JN, "Adiabaticlty and nonadiabaticity in bimolecular outer-sphere charge transfer reactions", The Journal of Chemical PhysicsJanuary,, 1988, 89(10), 6195-6203, AIP Publishing [GetPDFServlet], [doi[abs].

  255. Cowan, JA; Upmacis, RK; Beratan, DN; Onuchic, JN; Gray, HB, "Long-range electron transfer in myoglobin.", Annals of the New York Academy of SciencesJanuary,, 1988, 550, 68-84 [3245652], [doi[abs].

  256. Onuchic, JN; Beratan, DN, "Molecular Bridge Effects on Distant Charge Tunneling", Journal of the American Chemical SocietyOctober,, 1987, 109(22), 6771-6778, American Chemical Society (ACS) [pdf], [doi[abs].

  257. Beratan, DN; Onuchic, JN; Hopfield, JJ, "Electron tunneling through covalent and noncovalent pathways in proteins", The Journal of Chemical PhysicsJanuary,, 1987, 86(8), 4488-4498, AIP Publishing [GetPDFServlet], [doi[abs].

  258. Beratan, DN; Onuchic, JN; Perry, JW, "Nonlinear susceptibilities of finite conjugated organic polymers", The Journal of Physical ChemistryJanuary,, 1987, 91(11), 2696-2698, American Chemical Society (ACS) [pdf], [doi[abs].

  259. Onuchic, JN; Beratan, DN; Hopfield, JJ, "Some aspects of electron-transfer reaction dynamics", The Journal of Physical ChemistryJanuary,, 1986, 90(16), 3707-3721, American Chemical Society (ACS) [pdf], [doi[abs].

  260. Beratan, DN, "Electron Tunneling through Rigid Molecular Bridges: Bicyclo[2.2.2]octane", Journal of the American Chemical SocietyJanuary,, 1986, 108(15), 4321-4326, American Chemical Society (ACS) [pdf], [doi[abs].

  261. 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 PhysicsJanuary,, 1985, 83(10), 5325-5329, AIP Publishing [GetPDFServlet], [doi[abs].

  262. Beratan, DN; Hopfield, JJ, "Calculation of Electron Tunneling Matrix Elements in Rigid Systems: Mixed-Valence Dithiaspirocyclobutane Molecules", Journal of the American Chemical SocietyMarch,, 1984, 106(6), 1584-1594, American Chemical Society (ACS) [pdf], [doi[abs].

  263. Beratan, DN; Hopfield, JJ, "Failure of the Born-Oppenheimer and Franck-Condon approximations for long distance electron transfer rate calculations", The Journal of Chemical PhysicsJanuary,, 1984, 81(12), 5753-5759, AIP Publishing [GetPDFServlet], [doi[abs].

  264. Luken, WL; Beratan, DN, "Localized orbitals and the Fermi hole", Theoretica Chimica ActaMay,, 1982, 61(3), 265-281, Springer Nature America, Inc [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, 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. 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.

  6. 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 ComputersJanuary,, 2003, 96, 227-236, SPRINGER [Gateway.cgi].

  7. 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.

  8. 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, 2001, 1, 109-125.

  9. 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, 9-27, Kluwer Academic Publishers, Dordrecht, The Netherlands.

  10. 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, 369-379, Chemistry for the 21st Century Series, Blackwell Science, Oxford, Chapter 12.

  11. D.N. Beratan, "Molecular control of electron tunneling processes", 1997, Chapter 3.2 in IBC Molecular Nanotechology Conference Proceedings, IBC Press.

  12. 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, 23-42, BIOS Scientific Publishers, Oxford.

  13. J.N. Onuchic and D.N. Beratan, "Appendix A: Electron transfer rate calculations", in Protein Electron Transfer, edited by D.S. Bendall , 1996, 273-283, bios Scientific Publishers, Oxford.

  14. 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 ChemistryJanuary,, 1995, 246, 471-485, AMER CHEMICAL SOC.

  15. REGAN, JJ; BETTS, JN; BERATAN, DN; ONUCHIC, JN, "FINDING ELECTRON-TRANSFER PATHWAYS", in Princeton Lectures on Biophysics, edited by Bialek, W , Princeton Lectures on BiophysicsJanuary,, 1992, 175-195, WORLD SCIENTIFIC PUBL CO PTE LTD [Gateway.cgi].

  16. 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 LeukocytesJanuary,, 1992, 57-67, CRC PRESS INC [Gateway.cgi].

  17. 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 TechnologyJanuary,, 1992, 262, 252-264, AIP PRESS.

  18. D.N. Beratan, "Molecular electronic device concepts", in 1992 Encyclopedia of Physical Science and Technology, 1992, 10, 411-417, Academic Press.

  19. 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 IiJanuary,, 1991, 91, 165-175, ROYAL SOC CHEMISTRY [Gateway.cgi].

  20. 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, 165-175, Royal Society of Chemistry, Cambridge.

  21. 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 , 1991, 455, 89-102.

  22. 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 , 1991, 27, 97-127, Marcel Dekker Press, New York.

  23. 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, 71-90.

  24. D.N. Beratan, "Molecular electronic device concepts", in 1991 Encyclopedia of Physical Science and Technology Yearbook, 1991, 359-364, Academic Press.

  25. 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, 107-118, World Publishing Company, New Jersey.

  26. 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, 353-360, Plenum Press.

  27. 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, 331-357, Engineering Foundation, New York.

  28. 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, 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.