David N. Beratan - Publications

Affiliations: 
Chemistry Duke University, Durham, NC 
Area:
theoretical chemistry
Website:
http://fds.duke.edu/db/aas/Chemistry/faculty/david.beratan

221 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2019 Yuly JL, Lubner CE, Zhang P, Beratan DN, Peters JW. Electron bifurcation: progress and grand challenges. Chemical Communications (Cambridge, England). PMID 31515543 DOI: 10.1039/c9cc05611d  0.8
2019 Teo RD, Rousseau BJG, Smithwick ER, Felice RD, Beratan DN, Migliore A. Correction: Charge Transfer between [4Fe4S] Proteins and DNA Is Unidirectional: Implications for Biomolecular Signaling. Chem. 5: 1682-1684. PMID 31363507 DOI: 10.1016/j.chempr.2019.05.016  0.56
2019 Teo RD, Wang R, Smithwick ER, Migliore A, Therien MJ, Beratan DN. Mapping hole hopping escape routes in proteins. Proceedings of the National Academy of Sciences of the United States of America. PMID 31341081 DOI: 10.1073/pnas.1906394116  0.56
2019 Polizzi NF, Jiang T, Beratan DN, Therien MJ. Engineering opposite electronic polarization of singlet and triplet states increases the yield of high-energy photoproducts. Proceedings of the National Academy of Sciences of the United States of America. PMID 31182609 DOI: 10.1073/pnas.1901752116  0.56
2019 Ru X, Zhang P, Beratan DN. Assessing Possible Mechanisms of Micrometer Scale Electron Transfer in Heme Free Geobacter Sulfurreducens Pili. The Journal of Physical Chemistry. B. PMID 31095388 DOI: 10.1021/acs.jpcb.9b01086  0.8
2019 Bai S, Zhang P, Antoniou P, Skourtis SS, Beratan DN. Quantum interferences among Dexter energy transfer pathways. Faraday Discussions. PMID 31066438 DOI: 10.1039/c9fd00007k  0.96
2019 Michaeli K, Beratan DN, Waldeck DH, Naaman R. Voltage-induced long-range coherent electron transfer through organic molecules. Proceedings of the National Academy of Sciences of the United States of America. PMID 30846547 DOI: 10.1073/pnas.1816956116  0.96
2019 Teo RD, Rousseau BJG, Smithwick ER, Di Felice R, Beratan DN, Migliore A. Charge Transfer between [4Fe4S] Proteins and DNA Is Unidirectional: Implications for Biomolecular Signaling. Chem. 5: 122-137. PMID 30714018 DOI: 10.1016/j.chempr.2018.09.026  0.56
2018 Teo RD, Smithwick ER, Migliore A, Beratan DN. A single AT-GC exchange can modulate charge transfer-induced p53-DNA dissociation. Chemical Communications (Cambridge, England). PMID 30520908 DOI: 10.1039/c8cc09048c  0.56
2018 Skourtis SS, Beratan DN. Editorial overview: Biological pathways for electrons, protons and photo-excitations. Current Opinion in Chemical Biology. PMID 30318402 DOI: 10.1016/j.cbpa.2018.09.023  0.96
2018 Ma Z, Lin Z, Lawrence CM, Rubtsov IV, Antoniou P, Skourtis SS, Zhang P, Beratan DN. How can infra-red excitation both accelerate and slow charge transfer in the same molecule? Chemical Science. 9: 6395-6405. PMID 30310568 DOI: 10.1039/c8sc00092a  0.96
2018 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. PMID 30289241 DOI: 10.1021/acs.accounts.8b00355  0.96
2018 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. 47: 54-59. PMID 30205289 DOI: 10.1016/j.cbpa.2018.08.011  0.6
2018 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. PMID 30191207 DOI: 10.1039/c8cp04816a  0.56
2018 Seefeldt LC, Hoffman BM, Peters JW, Raugei S, Beratan DN, Antony E, Dean DR. Energy Transduction in Nitrogenase. Accounts of Chemical Research. PMID 30095253 DOI: 10.1021/acs.accounts.8b00112  0.6
2018 Ma Z, Antoniou P, Zhang P, Skourtis S, Beratan DN. A Non-Equilibrium Molecular Dynamics Study of Infra-red Perturbed Electron Transfer. Journal of Chemical Theory and Computation. PMID 30005159 DOI: 10.1021/acs.jctc.8b00001  0.8
2018 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. PMID 29483600 DOI: 10.1038/s41565-018-0070-x  0.8
2018 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. PMID 29401372 DOI: 10.1021/jacs.7b11926  0.56
2017 Polizzi NF, Wu Y, Lemmin T, Maxwell AM, Zhang SQ, 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. 9: 1157-1164. PMID 29168496 DOI: 10.1038/nchem.2846  0.56
2017 Bai Y, Rawson J, Roget SA, Olivier JH, Lin J, Zhang P, Beratan DN, Therien MJ. Controlling the excited-state dynamics of low band gap, near-infrared absorbers via proquinoidal unit electronic structural modulation. Chemical Science. 8: 5889-5901. PMID 28989620 DOI: 10.1039/c7sc02150j  1
2017 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. PMID 28876046 DOI: 10.1021/acs.accounts.7b00327  0.8
2017 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. PMID 28609095 DOI: 10.1021/jacs.7b04639  0.96
2017 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. PMID 28434220 DOI: 10.1021/jacs.7b02260  0.96
2016 Polizzi NF, Therien MJ, Beratan DN. Mean First-Passage Times in Biology. Israel Journal of Chemistry. 56: 816-824. PMID 29081538 DOI: 10.1002/ijch.201600040  0.56
2016 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. 2: 954-966. PMID 28058285 DOI: 10.1021/acscentsci.6b00291  0.92
2016 Liu C, Xiang L, Zhang Y, Zhang P, Beratan DN, Li Y, Tao N. Engineering nanometre-scale coherence in soft matter. Nature Chemistry. 8: 941-945. PMID 27657870 DOI: 10.1038/nchem.2545  1
2016 Skourtis SS, Liu C, Antoniou P, Virshup AM, Beratan DN. Dexter energy transfer pathways. Proceedings of the National Academy of Sciences of the United States of America. PMID 27382185 DOI: 10.1073/pnas.1517189113  0.96
2016 Liu C, Beratan DN, Zhang P. A Coarse-grained Theory of Biological Charge Transfer with Spatially and Temporally Correlated Noise. The Journal of Physical Chemistry. B. PMID 27008541 DOI: 10.1021/acs.jpcb.6b01018  1
2016 Zheng L, Polizzi NF, Dave A, Migliore A, Beratan DN. Where Is the Electronic Oscillator Strength? Mapping Oscillator Strength Across Molecular Absorption Spectra. The Journal of Physical Chemistry. A. PMID 26950828 DOI: 10.1021/acs.jpca.6b00692  1
2016 Rupakheti CR, 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. PMID 26950518 DOI: 10.1021/acs.jctc.5b00829  0.88
2016 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. PMID 26840013 DOI: 10.1021/jacs.5b13180  1
2016 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. PMID 26760901 DOI: 10.1021/acs.jpca.6b00093  0.8
2016 Yue Y, Grusenmeyer T, Ma Z, Zhang P, Pham TT, Mague JT, Donahue JP, Schmehl RH, Beratan DN, Rubtsov IV. Correction to "Evaluating the Extent of Intramolecular Charge Transfer in the Excited States of Rhenium(I) Donor-Acceptor Complexes with Time-Resolved Vibrational Spectroscopy". The Journal of Physical Chemistry. B. PMID 26760675 DOI: 10.1021/acs.jpcb.5b12238  0.8
2015 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). PMID 26661995 DOI: 10.1039/c5dt90221e  0.8
2015 Polizzi NF, Migliore A, Therien MJ, Beratan DN. Defusing redox bombs? Proceedings of the National Academy of Sciences of the United States of America. 112: 10821-2. PMID 26290579 DOI: 10.1073/pnas.1513520112  1
2015 Zhang Y, Young RM, Thazhathveetil AK, Singh AP, 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. 6: 2434-8. PMID 26266714 DOI: 10.1021/acs.jpclett.5b00863  1
2015 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. 112: E2419-28. PMID 25911636 DOI: 10.1073/pnas.1502000112  1
2015 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. PMID 25909507 DOI: 10.1039/c5cp00610d  1
2015 Young RM, Singh AP, 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. 137: 5113-22. PMID 25822073 DOI: 10.1021/jacs.5b00931  1
2015 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). 44: 8609-16. PMID 25600849 DOI: 10.1039/c4dt02145b  1
2015 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. 55: 529-37. PMID 25594586 DOI: 10.1021/ci500749q  1
2015 Lin J, Balamurugan D, Zhang P, Skourtis SS, Beratan DN. Two-Electron Transfer Pathways. The Journal of Physical Chemistry. B. 119: 7589-97. PMID 25583181 DOI: 10.1021/jp511429z  1
2015 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. 48: 474-81. PMID 25307316 DOI: 10.1021/ar500271d  1
2015 Polizzi NF, Beratan DN. Open-Access, Interactive Explorations for Teaching and Learning Quantum Dynamics Journal of Chemical Education. 92: 2161-2164. DOI: 10.1021/acs.jchemed.5b00662  0.56
2014 Venkatramani R, Wierzbinski E, Waldeck DH, Beratan DN. Breaking the simple proportionality between molecular conductances and charge transfer rates. Faraday Discussions. 174: 57-78. PMID 25277465 DOI: 10.1039/c4fd00106k  1
2014 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. 111: 10049-54. PMID 24965367 DOI: 10.1073/pnas.1316519111  1
2014 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. 118: 10407-15. PMID 24956928 DOI: 10.1021/jp5039877  1
2014 Migliore A, Polizzi NF, Therien MJ, Beratan DN. Biochemistry and theory of proton-coupled electron transfer. Chemical Reviews. 114: 3381-465. PMID 24684625 DOI: 10.1021/cr4006654  1
2014 Kuznetsov AE, Beratan DN. Structural and electronic properties of bare and capped Cd 33Se33 and Cd33Te33 quantum dots Journal of Physical Chemistry C. 118: 7094-7109. DOI: 10.1021/jp4007747  1
2013 Yue Y, Grusenmeyer T, Ma Z, Zhang P, Pham TT, Mague JT, Donahue JP, Schmehl RH, Beratan DN, Rubtsov IV. Evaluating the extent of intramolecular charge transfer in the excited states of rhenium(I) donor-acceptor complexes with time-resolved vibrational spectroscopy. The Journal of Physical Chemistry. B. 117: 15903-16. PMID 24117405 DOI: 10.1021/jp409628e  1
2013 Jiang N, Kuznetsov A, Nocek JM, Hoffman BM, Crane BR, Hu X, Beratan DN. Distance-independent charge recombination kinetics in cytochrome c-cytochrome c peroxidase complexes: compensating changes in the electronic coupling and reorganization energies. The Journal of Physical Chemistry. B. 117: 9129-41. PMID 23895339 DOI: 10.1021/jp401551t  1
2013 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. 7: 5391-401. PMID 23692478 DOI: 10.1021/nn401321k  1
2013 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. 135: 7296-303. PMID 23548177 DOI: 10.1021/ja401184g  1
2013 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. 135: 6084-91. PMID 23510488 DOI: 10.1021/ja311327v  1
2013 Bloom BP, Zhao LB, Wang Y, Waldeck DH, Liu R, Zhang P, Beratan DN. Ligand-induced changes in the characteristic size-dependent electronic energies of CdSe nanocrystals Journal of Physical Chemistry C. 117: 22401-22411. DOI: 10.1021/jp403164w  1
2013 Lin J, Hu X, Zhang P, Van Rynbach A, Beratan DN, Kent CA, Mehl BP, Papanikolas JM, Meyer TJ, Lin W, Skourtis SS, Constantinou M. Triplet excitation energy dynamics in metal-organic frameworks Journal of Physical Chemistry C. 117: 22250-22259. DOI: 10.1021/jp401515r  1
2012 De Vleeschouwer F, Yang W, Beratan DN, Geerlings P, De Proft F. Inverse design of molecules with optimal reactivity properties: acidity of 2-naphthol derivatives. Physical Chemistry Chemical Physics : Pccp. 14: 16002-13. PMID 23089917 DOI: 10.1039/c2cp42623d  1
2012 Beratan DN, Onuchic JN. Redox redux. Physical Chemistry Chemical Physics : Pccp. 14: 13728. PMID 22960628 DOI: 10.1039/c2cp90148j  1
2012 Keinan S, Nocek JM, Hoffman BM, Beratan DN. Interfacial hydration, dynamics and electron transfer: multi-scale ET modeling of the transient [myoglobin, cytochrome b5] complex. Physical Chemistry Chemical Physics : Pccp. 14: 13881-9. PMID 22955681 DOI: 10.1039/c2cp41949a  1
2012 Wierzbinski E, de Leon A, Yin X, Balaeff A, Davis KL, Rapireddy S, Reppireddy 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. 134: 9335-42. PMID 22548314 DOI: 10.1021/ja301677z  1
2012 Polizzi NF, Skourtis SS, Beratan DN. Physical constraints on charge transport through bacterial nanowires. Faraday Discussions. 155: 43-62; discussion 10. PMID 22470966 DOI: 10.1039/c1fd00098e  1
2012 Balabin IA, Hu X, Beratan DN. Exploring biological electron transfer pathway dynamics with the Pathways plugin for VMD. Journal of Computational Chemistry. 33: 906-10. PMID 22298319 DOI: 10.1002/jcc.22927  1
2012 Jiang N, Zuber G, Keinan S, Nayak A, Yang W, Therien MJ, Beratan DN. Design of coupled porphyrin chromophores with unusually large hyperpolarizabilities Journal of Physical Chemistry C. 116: 9724-9733. DOI: 10.1021/jp2115065  1
2012 Kuznetsov AE, Balamurugan D, Skourtis SS, Beratan DN. Structural and electronic properties of bare and capped Cd nSe n/Cd nTe n Nanoparticles (n = 6, 9) Journal of Physical Chemistry C. 116: 6817-6830. DOI: 10.1021/jp2109187  1
2012 Lim E, Kuznetsov AE, Beratan DN. Effects of S-containing ligands on the structure and electronic properties of Cd nSe n/Cd nTe n nanoparticles (n = 3, 4, 6, and 9) Chemical Physics. 407: 97-109. DOI: 10.1016/j.chemphys.2012.09.005  1
2011 Skourtis SS, Beratan DN, Waldeck DH. Coherence in electron transfer pathways. Procedia Chemistry. 3: 99-104. PMID 23833692 DOI: 10.1016/j.proche.2011.08.016  1
2011 Balaeff A, Craig SL, Beratan DN. B-DNA to zip-DNA: simulating a DNA transition to a novel structure with enhanced charge-transport characteristics. The Journal of Physical Chemistry. A. 115: 9377-91. PMID 21598926 DOI: 10.1021/jp110871g  1
2011 Susumu K, Fisher JA, 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. 115: 5525-39. PMID 21568299 DOI: 10.1021/jp2000738  1
2011 Venkatramani R, Keinan S, Balaeff A, Beratan DN. Nucleic Acid Charge Transfer: Black, White and Gray. Coordination Chemistry Reviews. 255: 635-648. PMID 21528017 DOI: 10.1016/j.ccr.2010.12.010  1
2011 Contreras-García J, Johnson ER, Keinan S, Chaudret R, Piquemal JP, Beratan DN, Yang W. NCIPLOT: a program for plotting non-covalent interaction regions. Journal of Chemical Theory and Computation. 7: 625-632. PMID 21516178 DOI: 10.1021/ct100641a  1
2011 Carias H, Beratan DN, Skourtis SS. Floquet analysis for vibronically modulated electron tunneling. The Journal of Physical Chemistry. B. 115: 5510-8. PMID 21476504 DOI: 10.1021/jp111097a  1
2011 Ben-Moshe V, Beratan DN, Nitzan A, Skourtis SS. Chiral control of current transfer in molecules. Topics in Current Chemistry. 298: 259-78. PMID 21321805 DOI: 10.1007/128_2010_101  1
2011 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. 133: 62-72. PMID 21141966 DOI: 10.1021/ja107622m  1
2011 Wolak MA, Balaeff A, Gutmann S, Helmrich HJ, Vosloo R, Beerbom MM, Wierzbinski E, Waldeck DH, Bezer S, Achim C, Beratan DN, Schlaf R. Electronic structure of self-assembled peptide nucleic acid thin films Journal of Physical Chemistry C. 115: 17123-17135. DOI: 10.1021/jp201602j  1
2011 Beratan DN, Naaman R, Waldeck DH. Topics in Current Chemistry: Preface Topics in Current Chemistry. 298: ix-x.  1
2010 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. Tetrahedron. 66: 5852-5862. PMID 20798897 DOI: 10.1016/j.tet.2010.04.112  1
2010 Xing Y, Park TH, 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. 132: 7946-56. PMID 20433175 DOI: 10.1021/ja909559m  1
2010 Skourtis SS, Waldeck DH, Beratan DN. Fluctuations in biological and bioinspired electron-transfer reactions. Annual Review of Physical Chemistry. 61: 461-85. PMID 20192814 DOI: 10.1146/annurev.physchem.012809.103436  1
2010 Hu X, Hu H, Beratan DN, Yang W. A gradient-directed Monte Carlo approach for protein design. Journal of Computational Chemistry. 31: 2164-8. PMID 20186860 DOI: 10.1002/jcc.21506  1
2010 De Mey K, Clays K, Therien MJ, Beratan DN, Asselberghs I. Analysis of the unusual wavelength dependence of the first hyperpolarizability of porphyrin derivatives Proceedings of Spie - the International Society For Optical Engineering. 7774. DOI: 10.1117/12.859819  1
2010 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 Journal of Physical Chemistry C. 114: 2349-2359. DOI: 10.1021/jp911556x  1
2010 Keinan S, Venkatramani R, Balaeff A, Beratan DN. Is MD geometry sampling sufficient for nucleobase electronic structure analysis of et reactions? Comparing classical MD and QM/MM methods Journal of Physical Chemistry C. 114: 20496-20502. DOI: 10.1021/jp104919g  1
2010 Ben-Moshe V, Nitzan A, Skourtis SS, Beratan DN. Steady-state theory of current transfer Journal of Physical Chemistry C. 114: 8005-8013. DOI: 10.1021/jp100661f  1
2009 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. 5: 3321-9. PMID 26602512 DOI: 10.1021/ct900325p  1
2009 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. 131: 154117. PMID 20568857 DOI: 10.1063/1.3236834  1
2009 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. 131: 18060-2. PMID 19928957 DOI: 10.1021/ja907041t  1
2009 Balabin IA, Yang W, Beratan DN. Coarse-grained modeling of allosteric regulation in protein receptors. Proceedings of the National Academy of Sciences of the United States of America. 106: 14253-8. PMID 19706508 DOI: 10.1073/pnas.0901811106  1
2009 Yuan L, Seo JS, Kang NS, Keinan S, Steele SE, Michelotti GA, Wetsel WC, Beratan DN, Gong YD, 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. 5: 927-30. PMID 19668856 DOI: 10.1039/b903036k  1
2009 Beratan DN, Skourtis SS, Balabin IA, Balaeff A, Keinan S, Venkatramani R, Xiao D. Steering electrons on moving pathways. Accounts of Chemical Research. 42: 1669-78. PMID 19645446 DOI: 10.1021/ar900123t  1
2009 Xiao D, Skourtis SS, Rubtsov IV, Beratan DN. Turning charge transfer on and off in a molecular interferometer with vibronic pathways. Nano Letters. 9: 1818-23. PMID 19435376 DOI: 10.1021/nl8037695  1
2009 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. 131: 6498-507. PMID 19382798 DOI: 10.1021/ja9000163  1
2009 Mukhopadhyay P, Wipf P, Beratan DN. Optical signatures of molecular dissymmetry: combining theory with experiments to address stereochemical puzzles. Accounts of Chemical Research. 42: 809-19. PMID 19378940 DOI: 10.1021/ar8002859  1
2009 Venkatramani R, Zang DY, Oh C, Grote J, Beratan D. Photoconductivity and current-voltage characteristics of thin DNA films: Experiments and modeling Proceedings of Spie - the International Society For Optical Engineering. 7403. DOI: 10.1117/12.831024  1
2009 Hu X, Beratan DN, Yang W. Emergent strategies for inverse molecular design Science in China, Series B: Chemistry. 52: 1769-1776. DOI: 10.1007/s11426-009-0260-3  1
2008 Skourtis SS, Beratan DN, Naaman R, Nitzan A, Waldeck DH. Chiral control of electron transmission through molecules. Physical Review Letters. 101: 238103. PMID 19113598 DOI: 10.1103/PhysRevLett.101.238103  1
2008 Balamurugan D, Yang W, Beratan DN. Exploring chemical space with discrete, gradient, and hybrid optimization methods. The Journal of Chemical Physics. 129: 174105. PMID 19045331 DOI: 10.1063/1.2987711  1
2008 Balabin IA, Beratan DN, Skourtis SS. Persistence of structure over fluctuations in biological electron-transfer reactions. Physical Review Letters. 101: 158102. PMID 18999647 DOI: 10.1103/PhysRevLett.101.158102  1
2008 Keinan S, Therien MJ, Beratan DN, Yang W. Molecular design of porphyrin-based nonlinear optical materials. The Journal of Physical Chemistry. A. 112: 12203-7. PMID 18973325 DOI: 10.1021/jp806351d  1
2008 Mukhopadhyay P, Zuber G, Beratan DN. Characterizing aqueous solution conformations of a peptide backbone using Raman optical activity computations. Biophysical Journal. 95: 5574-86. PMID 18805935 DOI: 10.1529/biophysj.108.137596  1
2008 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. 6: 3256-63. PMID 18802630 DOI: 10.1039/b806712k  1
2008 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. 130: 13264-73. PMID 18781753 DOI: 10.1021/ja800652h  1
2008 Hu X, Beratan DN, Yang W. A gradient-directed Monte Carlo approach to molecular design. The Journal of Chemical Physics. 129: 064102. PMID 18715046 DOI: 10.1063/1.2958255  1
2008 Xiao D, Bulat FA, Yang W, Beratan DN. A donor-nanotube paradigm for nonlinear optical materials. Nano Letters. 8: 2814-8. PMID 18698728 DOI: 10.1021/nl801388z  1
2008 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. 130: 11752-61. PMID 18693722 DOI: 10.1021/ja802541e  1
2008 Xiao D, Yang W, Beratan DN. Inverse molecular design in a tight-binding framework. The Journal of Chemical Physics. 129: 044106. PMID 18681633 DOI: 10.1063/1.2955756  1
2008 Parks JM, Kondru RK, Hu H, Beratan DN, Yang W. Hepatitis C virus NS5B polymerase: QM/MM calculations show the important role of the internal energy in ligand binding. The Journal of Physical Chemistry. B. 112: 3168-76. PMID 18271573 DOI: 10.1021/jp076885j  1
2008 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. 9: 265-71. PMID 18219646 DOI: 10.1002/cphc.200700660  1
2008 Beratan DN, Balabin IA. Heme-copper oxidases use tunneling pathways. Proceedings of the National Academy of Sciences of the United States of America. 105: 403-4. PMID 18180451 DOI: 10.1073/pnas.0711343105  1
2008 Skourtis SS, Beratan DN. Single-and Multi-Electron Transfer Processes Electron Transfer in Chemistry. 1: 109-125. DOI: 10.1002/9783527618248.ch3  1
2007 Skourtis SS, Prytkova T, Beratan DN. Flavin Charge Transfer Transitions Assist DNA Photolyase Electron Transfer. Aip Conference Proceedings. 963: 674-677. PMID 23226907 DOI: 10.1063/1.2836174  1
2007 Mukhopadhyay P, Zuber G, Wipf P, Beratan DN. Contribution of a solute's chiral solvent imprint to optical rotation. Angewandte Chemie (International Ed. in English). 46: 6450-2. PMID 17645276 DOI: 10.1002/anie.200702273  1
2007 Skourtis SS, Beratan DN. Biochemistry. Photosynthesis from the protein's perspective. Science (New York, N.Y.). 316: 703-4. PMID 17478711 DOI: 10.1126/science.1142330  1
2007 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. 129: 4206-16. PMID 17358057 DOI: 10.1021/ja064803j  1
2007 Prytkova TR, Kurnikov IV, Beratan DN. Coupling coherence distinguishes structure sensitivity in protein electron transfer. Science (New York, N.Y.). 315: 622-5. PMID 17272715 DOI: 10.1126/science.1134862  1
2007 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. 104: 802-7. PMID 17209014 DOI: 10.1073/pnas.0605319104  1
2007 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. 111: 176-81. PMID 17201401 DOI: 10.1021/jp0646168  1
2007 Skourtis SS, Beratan DN. A molecular double slit paradigm Aip Conference Proceedings. 963: 809-812. DOI: 10.1063/1.2836214  1
2006 Mukhopadhyay P, Zuber G, Goldsmith MR, 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. 7: 2483-6. PMID 17072929 DOI: 10.1002/cphc.200600477  1
2006 Kazmin D, Prytkova T, Cook CE, Wolfinger R, Chu TM, Beratan D, Norris JD, Chang CY, 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. 20: 1201-1217. PMID 16574741 DOI: 10.1210/me.2005-0309  1
2006 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. 82: 1365-9. PMID 16563025 DOI: 10.1562/2006-02-23-RA-811  1
2006 Kawatsu T, Beratan DN, Kakitani T. Conformationally averaged score functions for electronic propagation in proteins. The Journal of Physical Chemistry. B. 110: 5747-57. PMID 16539520 DOI: 10.1021/jp052194g  1
2006 Wang M, Hu X, Beratan DN, Yang W. Designing molecules by optimizing potentials. Journal of the American Chemical Society. 128: 3228-32. PMID 16522103 DOI: 10.1021/ja0572046  1
2006 Goldsmith MR, 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. 8: 63-7. PMID 16482245 DOI: 10.1039/b511563a  1
2006 Skourtis SS, Beratan DN. Guest editorial: Electron transfer Molecular Simulation. 32: 675-676. DOI: 10.1080/08927020600991120  1
2006 Kawatsu T, Beratan DN. Electron transfer between cofactors in protein domains linked by a flexible tether Chemical Physics. 326: 259-269. DOI: 10.1016/j.chemphys.2006.01.020  1
2006 Skourtis SS, Lin J, Beratan DN. The effects of bridge motion on electron transfer reactions mediated by tunneling Modern Methods For Theoretical Physical Chemistry of Biopolymers. 357-382. DOI: 10.1016/B978-044452220-7/50082-4  1
2005 Lin J, Beratan DN. Simulation of electron transfer between cytochrome C2 and the bacterial photosynthetic reaction center: Brownian dynamics analysis of the native proteins and double mutants. The Journal of Physical Chemistry. B. 109: 7529-34. PMID 16851864 DOI: 10.1021/jp045417w  1
2005 Prytkova TR, Kurnikov IV, Beratan DN. Ab initio based calculations of electron-transfer rates in metalloproteins. The Journal of Physical Chemistry. B. 109: 1618-25. PMID 16851133 DOI: 10.1021/jp0457491  1
2005 Galperin M, Beratan DN. Simulation of scanning tunneling microscope images of 1,3-cyclohexadiene bound to a silicon surface. The Journal of Physical Chemistry. B. 109: 1473-80. PMID 16851118 DOI: 10.1021/jp045783f  1
2005 Lin J, Balabin IA, Beratan DN. The nature of aqueous tunneling pathways between electron-transfer proteins. Science (New York, N.Y.). 310: 1311-3. PMID 16311331 DOI: 10.1126/science.1118316  1
2005 Zuber G, Goldsmith MR, 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. 7: 5269-72. PMID 16268555 DOI: 10.1021/ol052154v  1
2005 Zuber G, Goldsmith MR, Beratan DN, Wipf P. Assignment of the absolute configuration of [n]-ladderanes by TD-DFT optical rotation calculations. Chirality. 17: 507-10. PMID 16121333 DOI: 10.1002/chir.20190  1
2005 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. 127: 11303-10. PMID 16089459 DOI: 10.1021/ja050984y  1
2005 Zuber G, Goldsmith MR, Beratan DN, Wipf P. Towards Raman optical activity calculations of large molecules. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 6: 595-7. PMID 15881572 DOI: 10.1002/cphc.200400544  1
2005 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. 102: 3552-7. PMID 15738409 DOI: 10.1073/pnas.0409047102  1
2005 Lee J, Balabin IA, Beratan DN, Lee JG, Yates JT. Charge transfer through chemisorbed organic molecules - Neutralization of ionization processes at local sites in the molecule Chemical Physics Letters. 412: 171-175. DOI: 10.1016/j.cplett.2005.05.101  1
2005 Winkler JR, Gray HB, Prytkova TR, Kurnikov IV, Beratan DN. Electron Transfer through Proteins Bioelectronics: From Theory to Applications. 15-33. DOI: 10.1002/352760376X.ch2  1
2004 Liao JL, 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. 87: 1369-77. PMID 15298939 DOI: 10.1529/biophysj.103.038653  1
2004 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. 126: 5022-3. PMID 15099057 DOI: 10.1021/ja030674k  1
2004 Liang ZX, 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. 126: 2785-98. PMID 14995196 DOI: 10.1021/ja038163l  1
2004 Skourtis SS, Waldeck DH, Beratan DN. Inelastic electron tunneling erases coupling-pathway interferences Journal of Physical Chemistry B. 108: 15511-15518. DOI: 10.1021/jp0485340  1
2004 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. 108: 16960-16964. DOI: 10.1021/jp0480652  1
2004 Jianping L, Beratan DN. Tunneling while pulling: The dependence of tunneling current on end-to-end distance in a flexible molecule Journal of Physical Chemistry A. 108: 5655-5661. DOI: 10.1021/jp0379502  1
2003 Goldsmith MR, Jayasuriya N, Beratan DN, Wipf P. Optical rotation of noncovalent aggregates. Journal of the American Chemical Society. 125: 15696-7. PMID 14677931 DOI: 10.1021/ja0376893  1
2003 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. 107: 7884-7888.  1
2002 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. 99: 12536-41. PMID 12228728 DOI: 10.1073/pnas.192432899  1
2002 Liang ZX, 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. 124: 6849-59. PMID 12059205 DOI: 10.1021/ja0127032  1
2002 Tong GSM, Kurnikov IV, Beratan DN. Tunneling energy effects on GC oxidation in DNA Journal of Physical Chemistry B. 106: 2381-2392. DOI: 10.1021/jp013387g  1
2002 Jones ML, Kurnikov IV, Beratan DN. The nature of tunneling pathway and average packing density models for protein-mediated electron transfer Journal of Physical Chemistry A. 106: 2002-2006. DOI: 10.1021/jp0133743  1
2002 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. 106: 7-10. DOI: 10.1021/jp0132329  1
2002 Beratan DN, Kondru RK, Wipf P. Optical activity: From structure - Function to structure prediction Acs Symposium Series. 810: 104-118.  1
2001 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. 123: 8961-6. PMID 11552802  0.56
2001 Kurnikov IV, Charnley AK, Beratan DN. From ATP to electron transfer: Electrostatics and free-energy transduction in nitrogenase Journal of Physical Chemistry B. 105: 5359-5367. DOI: 10.1021/jp002540o  1
2001 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. 57: 1483-1487. DOI: 10.1016/S0040-4020(00)01134-0  1
2000 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. 2: 1509-12. PMID 10841466  1
2000 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. 122: 4608-4617. DOI: 10.1021/ja9945313  1
2000 Babini E, Bertini I, Borsari M, Capozzi F, Luchinat C, Zhang X, Moura GLC, Kurnikov IV, Beratan DN, Ponce A, Di Bilio AJ, Winkler JR, Gray HB. Bond-mediated electron tunneling in ruthenium-modified high-potential iron-sulfur protein [13] Journal of the American Chemical Society. 122: 4532-4533. DOI: 10.1021/ja994472t  1
2000 Liang ZX, Nocek JM, Kurnikov IV, Beratan DN, Hoffman BM. Electrostatic control of electron transfer between myoglobin and cytochrome b5: Effect of methylating the heme propionates of Zn-myoglobin [16] Journal of the American Chemical Society. 122: 3552-3553. DOI: 10.1021/ja993951p  1
2000 Lee M, Shephard MJ, Risser SM, Priyadarshy S, Paddon-Row MN, Beratan DN. The nature of tunnel splitting mediated by stacked aromatics Journal of Physical Chemistry A. 104: 7593-7599.  1
1999 Skourtis SS, Beratan DN. Theories of structure-function relationships for bridge-mediated electron transfer reactions Advances in Chemical Physics. 106: 377-452.  1
1999 Kondru RK, Chen CHT, Curran DP, Beratan DN, Wipf P. Determination of the absolute configuration of 1,3,5,7-tetramethyl-1,3- dihydroindol-2-one by optical rotation computation Tetrahedron Asymmetry. 10: 4143-4150.  1
1999 Kondru RK, Wipf P, Beratan DN. Structural and Conformational Dependence of Optical Rotation Angles Journal of Physical Chemistry A. 103: 6603-6611.  1
1999 Zusman LD, Beratan DN. Electron transfer in three-center chemical systems Journal of Chemical Physics. 110: 10468-10481.  1
1998 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.). 282: 2247-50. PMID 9856945 DOI: 10.1126/science.282.5397.2247  1
1998 Zusman LD, Beratan DN. Electron transfer in the photosynthetic reaction center: mechanistic implications of mutagenesis studies. Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 54: 1211-8. PMID 9734088  1
1998 Beratan D, Skourtis S. Electron transfer mechanisms. Current Opinion in Chemical Biology. 2: 235-43. PMID 9667934  1
1998 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. 120: 2204-2205. DOI: 10.1021/ja973690o  1
1998 Priyadarshy S, Risser SM, Beratan DN. DNA-mediated electron transfer Journal of Biological Inorganic Chemistry. 3: 196-200. DOI: 10.1007/s007750050221  1
1998 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. 102: 5529-5541.  1
1997 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. 9: 469-77. PMID 9329177 DOI: 10.1002/(SICI)1520-636X(1997)9:5/6<469::AID-CHIR13>3.0.CO;2-M  1
1997 Beratan DN, Priyadarshy S, Risser SM. DNA: Insulator or wire? Chemistry & Biology. 4: 3-8. PMID 9070421  1
1997 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. 119: 5690-5700. DOI: 10.1021/ja970309r  1
1997 Skourtis SS, Beratan DN. High and low resolution theories of protein electron transfer Journal of Biological Inorganic Chemistry. 2: 378-386. DOI: 10.1007/s007750050147  1
1997 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. 101: 7095-7099.  1
1997 Zusman LD, Beratan DN. Three-state model for two-electron transfer reactions Journal of Physical Chemistry A. 101: 4136-4141.  1
1997 Wolfgang J, Risser SM, Priyadarshy S, Beratan DN. Secondary structure conformations and long range electronic interactions in oligopeptides Journal of Physical Chemistry B. 101: 2986-2991.  1
1997 Skourtis SS, Beratan DN. Electron transfer contact maps Journal of Physical Chemistry B. 101: 1215-1234.  1
1996 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. 96: 2459-2490. PMID 11848833  1
1996 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. 118: 1504-1510. DOI: 10.1021/ja952690q  1
1996 Priyadarshy S, Beratan DN, Risser SM. DNA double-helix-mediated long-range electron transfer International Journal of Quantum Chemistry. 60: 1789-1795.  1
1996 Zusman LD, Beratan DN. Two-electron transfer reactions in polar solvents Journal of Chemical Physics. 105: 165-176.  1
1996 Kurnikov IV, Beratan DN. Ab initio based effective Hamiltonians for long-range electron transfer: Hartree-Fock analysis Journal of Chemical Physics. 105: 9561-9573.  1
1996 Nocek JM, Zhou JS, De Forest S, Priyadarshy S, Beratan DN, Onuchic JN, Huffman BM. Theory and practice of electron transfer within protein-protein complexes: Application to the multidomain binding of cytochrome c by cytochrome c peroxidase Chemical Reviews. 96: 2459-2489.  1
1996 Priyadarshy S, Risser SM, Beratan DN. DNA is not a molecular wire: Protein-like electron-transfer predicted for an extended π-electron system Journal of Physical Chemistry. 100: 17678-17682.  1
1996 Kuhn C, Beratan DN. Inverse strategies for molecular design Journal of Physical Chemistry. 100: 10595-10599.  1
1996 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. 104: 9473-9481.  1
1996 Skourtis SS, Onuchic JN, Beratan DN. A method to analyze multi-pathway effects on protein mediated donor-acceptor coupling interactions Inorganica Chimica Acta. 243: 167-175.  1
1995 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. 27: 285-93. PMID 8847342 DOI: 10.1007/BF02110098  1
1995 Aquino AJA, Beroza P, Beratan DN, Onuchic JN. Docking and electron transfer between cytochrome c2 and the photosynthetic reaction center Chemical Physics. 197: 277-288. DOI: 10.1016/0301-0104(95)00099-A  1
1995 Risser SM, Beratan DN. What is the anharmonicity of a molecule's electronic wave function? Journal of Physical Chemistry. 99: 1935-1942.  1
1993 Waldeck DH, Beratan DN. Molecular electronics: observation of molecular rectification. Science (New York, N.Y.). 261: 576-7. PMID 17758166 DOI: 10.1126/science.261.5121.576  0.96
1993 Skourtis SS, Beratan DN, Onuchic JN. The two-state reduction for electron and hole transfer in bridge-mediated electron-transfer reactions Chemical Physics. 176: 501-520. DOI: 10.1016/0301-0104(93)80258-B  1
1993 Risser SM, Beratan DN, Onuchic JN. Electronic coupling in starburst dendrimers: Connectivity, disorder, and finite size effects in macromolecular Bethe lattices Journal of Physical Chemistry. 97: 4523-4527.  1
1993 Regan JJ, Risser SM, Beratan DN, Onuchic JN. Protein electron transport: Single versus multiple pathways Journal of Physical Chemistry. 97: 13083-13088.  1
1993 Risser SM, Beratan DN, Marder SR. Structure-function relationships for β, the first molecular hyperpolarizability Journal of the American Chemical Society. 115: 7719-7728.  1
1993 Waldeck DH, Beratan DN. Molecular electronics. Observation of molecular rectification Science. 261: 576-577.  1
1992 Beratan DN, Onuchic JN, Winkler JR, Gray HB. Electron-tunneling pathways in proteins. Science (New York, N.Y.). 258: 1740-1. PMID 1334572  1
1992 Onuchic JN, Beratan DN, Winkler JR, Gray HB. Pathway analysis of protein electron-transfer reactions. Annual Review of Biophysics and Biomolecular Structure. 21: 349-77. PMID 1326356 DOI: 10.1146/annurev.bb.21.060192.002025  1
1992 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. 114: 4043-4046.  1
1992 Beratan DN, Betts JN, Onuchic JN. Tunneling pathway and redox-state-dependent electronic couplings at nearly fixed distance in electron-transfer proteins Journal of Physical Chemistry. 96: 2852-2855.  1
1991 Marder SR, Beratan DN, Cheng LT. Approaches for optimizing the first electronic hyperpolarizability of conjugated organic molecules. Science (New York, N.Y.). 252: 103-6. PMID 17739081 DOI: 10.1126/science.252.5002.103  1
1991 Beratan DN, Betts JN, Onuchic JN. Protein electron transfer rates set by the bridging secondary and tertiary structure. Science (New York, N.Y.). 252: 1285-8. PMID 1656523  1
1991 Onuchic JN, De Andrade PCP, Beratan DN. Electron tunneling pathways in proteins: A method to compute tunneling matrix elements in very large systems The Journal of Chemical Physics. 95: 1131-1138.  1
1990 Beratan DN, Onuchic JN, Betts JN, Bowler BE, Gray HB. Electron-tunneling pathways in ruthenated proteins Journal of the American Chemical Society. 112: 7915-7921.  1
1990 Onuchic JN, Beratan DN. A predictive theoretical model for electron tunneling pathways in proteins The Journal of Chemical Physics. 92: 722-733.  1
1989 Beratan DN, Onuchic JN. Electron tunneling pathways in proteins: influences on the transfer rate. Photosynthesis Research. 22: 173-86. PMID 24424807 DOI: 10.1007/BF00048296  1
1989 Beratan DN, Lee MA, Allender DW, Risser S. Structural dependence of the pi-electron contributions to the optical second hyperpolarizability of linear conjugated organic molecules Proceedings of Spie - the International Society For Optical Engineering. 1080: 101-107. DOI: 10.1117/12.976406  1
1989 Hopfield JJ, Onuchic JN, Beratan DN. Electronic shift register memory based on molecular electron-transfer reactions Journal of Physical Chemistry. 93: 6350-6357.  1
1988 Hopfield JJ, Onuchic JN, Beratan DN. A molecular shift register based on electron transfer. Science (New York, N.Y.). 241: 817-20. PMID 17829175 DOI: 10.1126/science.241.4867.817  1
1988 Cowan JA, Upmacis RK, Beratan DN, Onuchic JN, Gray HB. Long-range electron transfer in myoglobin. Annals of the New York Academy of Sciences. 550: 68-84. PMID 3245652  1
1988 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 International Society For Optical Engineering. 971: 17-24. DOI: 10.1117/12.948211  1
1988 Beratan DN, Onuchic JN. Adiabaticlty and nonadiabaticity in bimolecular outer-sphere charge transfer reactions The Journal of Chemical Physics. 89: 6195-6203.  1
1988 Onuchic JN, Beratan DN. Adiabaticity criteria for outer-sphere bimolecular electron-transfer reactions Journal of Physical Chemistry. 92: 4817-4820.  1
1987 Beratan DN, Onuchic JN, Hopfield JJ. Electron tunneling through covalent and noncovalent pathways in proteins The Journal of Chemical Physics. 86: 4488-4498.  1
1987 Onuchic JN, Beratan DN. Molecular bridge effects on distant charge tunneling Journal of the American Chemical Society. 109: 6771-6778.  1
1987 Beratan DN, Onuchic JN, Perry JW. Nonlinear susceptibilities of finite conjugated organic polymers Journal of Physical Chemistry. 91: 2696-2698.  1
1986 Onuchic JN, Beratan DN, Hopfield JJ. Some aspects of electron-transfer reaction dynamics Journal of Physical Chemistry. 90: 3707-3721.  1
1986 Beratan DN. Electron tunneling through rigid molecular bridges: Bicyclo[2.2.2]octane Journal of the American Chemical Society. 108: 4321-4326.  1
1985 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. 83: 5325-5329.  1
1984 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. 81: 5753-5759.  1
1982 Luken WL, Beratan DN. Localized orbitals and the Fermi hole Theoretica Chimica Acta. 61: 265-281. DOI: 10.1007/BF00550971  1
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