David N. Beratan
R.J. Reynolds Distinguished Professor of Chemistry
Dr. Beratan is developing theoretical approaches to understand the function of complex molecular and macromolecular systems, including: the molecular underpinnings of energy harvesting and charge transport in biology; the mechanism of solar energy capture and conversion in man-made structures; the nature of charge conductivity in naturally occurring nucleic acids and in synthetic constructs, including the photochemical repair of damaged DNA in extremophiles; CH bond activation by copper oxygenase enzymes; the flow of charge in bacterial appendages on the micrometer length scale; the theoretical foundations for inverse molecular design - the property driven discovery of chemical structures with optimal properties; the exploitation of molecular diversity in the mapping of molecular and materials "space"; the use of infra-red excitation to manipulate electron transport through molecules; the optical signatures of molecular chirality and the influence of chirality on charge transport. Prof. Beratan is affiliated with the Departments of Chemistry, Biochemistry, Physics, as well as Duke's programs in Computational Biology and Bioinformatics, Structural Biology and Biophysics, Nanosciences, and Phononics.
Current Appointments & Affiliations
- R.J. Reynolds Distinguished Professor of Chemistry, Chemistry, Trinity College of Arts & Sciences 2001
- Professor of Chemistry, Chemistry, Trinity College of Arts & Sciences 2001
- Professor of Biochemistry, Biochemistry, Basic Science Departments 2002
- Faculty Network Member of The Energy Initiative, Nicholas Institute-Energy Initiative, Initiatives 2012
Contact Information
- 5311 French Science Center, Durham, NC 27708
- Box 90346, Durham, NC 27708-0346
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david.beratan@duke.edu
(919) 660-1526
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Beratan Research Group
- Background
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Education, Training, & Certifications
- Ph.D., California Institute of Technology 1986
- B.S., Duke University 1980
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Previous Appointments & Affiliations
- Professor of Physics, Physics, Trinity College of Arts & Sciences 2016 - 2022
- Professor in the Department of Physics, Physics, Trinity College of Arts & Sciences 2013 - 2016
- Professor in the Department of Physics, Physics, Trinity College of Arts & Sciences 2009 - 2012
- Chair, Department of Chemistry, Chemistry, Trinity College of Arts & Sciences 2004 - 2007
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Leadership & Clinical Positions at Duke
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Chair, Department of Chemistry, 2004 - 07
Director, NSF Center for Synthesizing Quantum Coherence, Phase 1 Center for Chemical Innovation, 2019 - 22
Chair, Provost’s Standing Committee on Misconduct in Research, 2015 - 18
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Chair, Department of Chemistry, 2004 - 07
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Academic Positions Outside Duke
- Adjunct Professor of Chemistry, University of Pittsburgh. 2002 - 2022
- Recognition
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In the News
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MAR 9, 2022 -
FEB 1, 2022 -
JUN 9, 2020 Trinity College of Arts and Sciences -
MAY 7, 2019 -
MAR 2, 2018 Duke Research Blog -
JUN 20, 2016 -
JUN 20, 2016 Duke Today -
MAY 6, 2015 -
MAY 6, 2015 Duke Today -
AUG 8, 2013 -
AUG 8, 2013 Duke Today
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Awards & Honors
- Edward Morley Medal. American Chemical Society, Cleveland Section. 2021
- Cozzarelli Prize. Proceedings of the National Academy of Sciences. 2020
- Festschrift. Journal of Physical Chemistry B. 2020
- Bourke Award. Royal Society of Chemistry. 2019
- Murray S. Goodman Memorial Prize. American Chemical Society and Biopolymers. 2018
- Florida Award. American Chemical Society. 2017
- Charles H. Herty Medal . American Chemical Society Georgia Section. 2015
- Elected Fellow. American Chemical Society. 2013
- Feynman Prize for Nanoscience (Theory). Foresight Institute. 2013
- Elected Fellow. American Association for the Advancement of Science. 2002
- Conrad E. Ronneberg Visiting Scholar. University of Chicago. 2001
- Elected Fellow. American Physical Society. 2001
- Ralph & Lucy Hirschmann Visiting Professorship. University of Pennsylvania. 2000
- Fellow. J.S. Guggenheim Foundation. 1999
- Fellow. John Simon Guggenheim Memorial Foundation. 1999
- Visiting Fellow. All Souls College, University of Oxford. 1999
- National Young Investigator Award . National Science Foundation. 1992
- Expertise
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Subject Headings
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Global Scholarship
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Research
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Teaching
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- Research
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Selected Grants
- De Novo Protein Energy Transducing Biomachines Enabled via Controlled Bifurcon Flow awarded by W.M. Keck Foundation 2022 - 2024
- Collaborative Research: De novo Protein Constructs for Photosynthetic Energy Transduction awarded by National Science Foundation 2014 - 2024
- Mapping of Electron Tunneling Pathways in Proteins awarded by National Institutes of Health 1993 - 2023
- Electron Bifurcation Theory awarded by Department of Energy 2020 - 2023
- Nanocrystal-Based Diodes for Solar to Electric Energy Conversion awarded by Department of Energy 2007 - 2023
- Collaborative Research: Infra-Red Control of Electron Transfer Mechanisms awarded by National Science Foundation 2007 - 2023
- CCI Phase I: NSF Center for Synthesizing Coherence awarded by National Science Foundation 2019 - 2022
- Harnessing Small Molecules to Probe the Structure and Function of Long Noncoding RNAs awarded by National Institutes of Health 2017 - 2022
- De Novo Biomachines awarded by Air Force Office of Scientific Research 2019 - 2022
- Discovery and Manipulation of Biomolecular-Noble Gas Interactions awarded by Defense Threat Reduction Agency 2018 - 2022
- DNA Repair under Extreme Conditions - Extended Studies awarded by Temple University 2017 - 2021
- Bioinformatics and Computational Biology Training Program awarded by National Institutes of Health 2005 - 2021
- Biological Electron Transfer and Catalysis awarded by Washington State University 2018 - 2020
- NSF/DMR-BSF: Bioinspired materials for electron and proton conduction membranes awarded by National Science Foundation 2016 - 2020
- Blue Waters Fellowship - University of Illinois awarded by University of Illinois 2018 - 2019
- GAANN - Department of Chemistry awarded by Department of Education 2015 - 2019
- Biological Electron Transfer and Catalysis (BETCy) awarded by Montana State University 2016 - 2018
- Developing small-molecule probes of protein arginine methyltransferases awarded by National Institutes of Health 2015 - 2018
- DNA Repair Under Extreme Conditions awarded by Temple University 2013 - 2017
- Collaborative Research: Electron Transfer and Storage in Assemblies Based on Nucleic Acids awarded by National Science Foundation 2011 - 2017
- Conductive DNA Systems and Molecular Devices awarded by Northwestern University 2011 - 2016
- Charge-Transfer Dynamics Relevant to Protein-Mediated Energy Transduction awarded by National Institutes of Health 2006 - 2016
- Theory Assisted Library and Inverse Design for Materials Optimization awarded by Samsung Electronics Co., Ltd. 2013 - 2016
- Structural Biology and Biophysics Training Program awarded by National Institutes of Health 1994 - 2015
- Infra Red Control of Molecular Electron Transfer Pathways awarded by University of Cyprus 2012 - 2014
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External Relationships
- Center of Electromicrobiology at Aarhus University, Denmark
- Cloud Pharmaceuticals (formerly TeraDiscoveries)
- French National Research Agency (ANR)
- University of Bristol (UK) - Center for Creating and Comprehending the Circuitry of Life, beginning August 2022
- Publications & Artistic Works
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Selected Publications
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Academic Articles
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Chowdhury, Sutirtha N., Peng Zhang, and David N. Beratan. “Interference between Molecular and Photon Field-Mediated Electron Transfer Coupling Pathways in Cavities.” The Journal of Physical Chemistry Letters 13, no. 42 (October 2022): 9822–28. https://doi.org/10.1021/acs.jpclett.2c02496.Full Text
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Georgieva, Z. N., Z. Zhang, P. Zhang, B. P. Bloom, D. N. Beratan, and D. H. Waldeck. “Ligand Coverage and Exciton Delocalization Control Chiral Imprinting in Perovskite Nanoplatelets.” Journal of Physical Chemistry C 126, no. 37 (September 22, 2022): 15986–95. https://doi.org/10.1021/acs.jpcc.2c04192.Full Text
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Liu, K. T., F. F. Song, D. N. Beratan, and P. Zhang. “Suppressing the entanglement growth in matrix product state evolution of quantum systems through nonunitary similarity transformations.” Physical Review B 106, no. 10 (September 1, 2022). https://doi.org/10.1103/PhysRevB.106.104306.Full Text
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Parker, Kelsey A., Jonathan D. Schultz, Niven Singh, Michael R. Wasielewski, and David N. Beratan. “Mapping Simulated Two-Dimensional Spectra to Molecular Models Using Machine Learning.” The Journal of Physical Chemistry Letters 13, no. 32 (August 2022): 7454–61. https://doi.org/10.1021/acs.jpclett.2c01913.Full Text
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Peterson, Erin J., Jeff Rawson, David N. Beratan, Peng Zhang, and Michael J. Therien. “Regulating Singlet-Triplet Energy Gaps through Substituent-Driven Modulation of the Exchange and Coulomb Interactions.” Journal of the American Chemical Society 144, no. 34 (August 2022): 15457–61. https://doi.org/10.1021/jacs.2c06713.Full Text
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Shen, William, Ruijie D. Teo, David N. Beratan, and Jeffrey J. Warren. “Cofactor Dynamics Couples the Protein Surface to the Heme in Cytochrome c, Facilitating Electron Transfer.” The Journal of Physical Chemistry. B 126, no. 19 (May 2022): 3522–29. https://doi.org/10.1021/acs.jpcb.2c01632.Full Text
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Aiello, Clarice D., John M. Abendroth, Muneer Abbas, Andrei Afanasev, Shivang Agarwal, Amartya S. Banerjee, David N. Beratan, et al. “A Chirality-Based Quantum Leap.” Acs Nano 16, no. 4 (April 2022): 4989–5035. https://doi.org/10.1021/acsnano.1c01347.Full Text
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Roy, Partha Pratim, Sohang Kundu, Jesús Valdiviezo, George Bullard, James T. Fletcher, Rui Liu, Shiun-Jr Yang, et al. “Synthetic Control of Exciton Dynamics in Bioinspired Cofacial Porphyrin Dimers.” Journal of the American Chemical Society 144, no. 14 (April 2022): 6298–6310. https://doi.org/10.1021/jacs.1c12889.Full Text
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Liu, K. T., D. N. Beratan, and P. Zhang. “Improving the efficiency of open-quantum-system simulations using matrix product states in the interaction picture.” Physical Review A 105, no. 3 (March 1, 2022). https://doi.org/10.1103/PhysRevA.105.032406.Full Text
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Wiebelhaus, Nancy, Niven Singh, Peng Zhang, Stephen L. Craig, David N. Beratan, and Michael C. Fitzgerald. “Discovery of the Xenon-Protein Interactome Using Large-Scale Measurements of Protein Folding and Stability.” Journal of the American Chemical Society 144, no. 9 (March 2022): 3925–38. https://doi.org/10.1021/jacs.1c11900.Full Text
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Ko, Chih-Hung, Qirong Zhu, Francesco Tassinari, George Bullard, Peng Zhang, David N. Beratan, Ron Naaman, and Michael J. Therien. “Twisted molecular wires polarize spin currents at room temperature.” Proceedings of the National Academy of Sciences of the United States of America 119, no. 6 (February 2022): e2116180119. https://doi.org/10.1073/pnas.2116180119.Full Text
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Chowdhury, Sutirtha N., Peng Zhang, and David N. Beratan. “Interference between Molecular and Photon Field-Mediated Electron Transfer Coupling Pathways in Cavities br.” Journal of Physical Chemistry Letters, 2022. https://doi.org/10.1021/acs.jpclett.2c024969822J.Full Text Link to Item
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Roy, Subhasish, Lianjun Zheng, Ohad Silberbush, Maor Engel, Yoav Atsmon-Raz, Yifat Miller, Agostino Migliore, David N. Beratan, and Nurit Ashkenasy. “Mechanism of Side Chain-Controlled Proton Conductivity in Bioinspired Peptidic Nanostructures.” The Journal of Physical Chemistry. B 125, no. 46 (November 2021): 12741–52. https://doi.org/10.1021/acs.jpcb.1c08857.Full Text
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Beratan, David N. “Multiple hops move electrons from bacteria to rocks.” Proceedings of the National Academy of Sciences of the United States of America 118, no. 42 (October 2021): e2115620118. https://doi.org/10.1073/pnas.2115620118.Full Text
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Nayak, Animesh, Jaehong Park, Kurt De Mey, Xiangqian Hu, David N. Beratan, Koen Clays, and Michael J. Therien. “Excited-State Dynamics and Nonlinear Optical Properties of Hyperpolarizable Chromophores Based on Conjugated Bis(terpyridyl)Ru(II) and Palladium and Platinum Porphyrinic Components: Impact of Heavy Metals upon Supermolecular Electro-Optic Properties.” Inorganic Chemistry 60, no. 20 (October 2021): 15404–12. https://doi.org/10.1021/acs.inorgchem.1c02041.Full Text
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Yuly, J. L., P. Zhang, and D. N. Beratan. “Energy transduction by reversible electron bifurcation.” Current Opinion in Electrochemistry 29 (October 1, 2021). https://doi.org/10.1016/j.coelec.2021.100767.Full Text
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Valdiviezo, Jesús, Peng Zhang, and David N. Beratan. “Electron ratcheting in self-assembled soft matter.” The Journal of Chemical Physics 155, no. 5 (August 2021): 055102. https://doi.org/10.1063/5.0044420.Full Text
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Yuly, J. L., P. Zhang, X. Ru, K. Terai, N. Singh, and D. N. Beratan. “Efficient and reversible electron bifurcation with either normal or inverted potentials at the bifurcating cofactor.” Chem 7, no. 7 (July 8, 2021): 1870–86. https://doi.org/10.1016/j.chempr.2021.03.016.Full Text
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Pastore, Anthony J., Ruijie D. Teo, Alvaro Montoya, Matthew J. Burg, Umar T. Twahir, Steven D. Bruner, David N. Beratan, and Alexander Angerhofer. “Oxalate decarboxylase uses electron hole hopping for catalysis.” The Journal of Biological Chemistry 297, no. 1 (July 2021): 100857. https://doi.org/10.1016/j.jbc.2021.100857.Full Text
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Ru, Xuyan, Brian R. Crane, Peng Zhang, and David N. Beratan. “Why Do Most Aromatics Fail to Support Hole Hopping in the Cytochrome c Peroxidase-Cytochrome c Complex?” The Journal of Physical Chemistry. B 125, no. 28 (July 2021): 7763–73. https://doi.org/10.1021/acs.jpcb.1c05064.Full Text
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Sang, Yutao, Suryakant Mishra, Francesco Tassinari, Senthil Kumar Karuppannan, Raanan Carmieli, Ruijie D. Teo, Agostino Migliore, et al. “Temperature Dependence of Charge and Spin Transfer in Azurin.” The Journal of Physical Chemistry. C, Nanomaterials and Interfaces 125, no. 18 (May 2021): 9875–83. https://doi.org/10.1021/acs.jpcc.1c01218.Full Text
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Valdiviezo, Jesús, Caleb Clever, Edward Beall, Alexander Pearse, Yookyung Bae, Peng Zhang, Catalina Achim, David N. Beratan, and David H. Waldeck. “Delocalization-Assisted Transport through Nucleic Acids in Molecular Junctions.” Biochemistry 60, no. 17 (May 2021): 1368–78. https://doi.org/10.1021/acs.biochem.1c00072.Full Text
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Bancroft, Laura, Jinyuan Zhang, Samantha M. Harvey, Matthew D. Krzyaniak, Peng Zhang, Richard D. Schaller, David N. Beratan, Ryan M. Young, and Michael R. Wasielewski. “Charge Transfer and Spin Dynamics in a Zinc Porphyrin Donor Covalently Linked to One or Two Naphthalenediimide Acceptors.” The Journal of Physical Chemistry. A 125, no. 3 (January 2021): 825–34. https://doi.org/10.1021/acs.jpca.0c10471.Full Text
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Teo, Ruijie D., Xiaochen Du, Héctor Luis Torres Vera, Agostino Migliore, and David N. Beratan. “Correlation between Charge Transport and Base Excision Repair in the MutY-DNA Glycosylase.” The Journal of Physical Chemistry. B 125, no. 1 (January 2021): 17–23. https://doi.org/10.1021/acs.jpcb.0c08598.Full Text
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Bai, S., P. Zhang, and D. N. Beratan. “Predicting Dexter Energy Transfer Interactions from Molecular Orbital Overlaps.” Journal of Physical Chemistry C 124, no. 35 (September 3, 2020): 18956–60. https://doi.org/10.1021/acs.jpcc.0c06694.Full Text
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Yuly, J. L., P. Zhang, C. E. Lubner, J. W. Peters, and D. N. Beratan. “Universal free-energy landscape produces efficient and reversible electron bifurcation.” Proceedings of the National Academy of Sciences of the United States of America 117, no. 35 (September 2020): 21045–51. https://doi.org/10.1073/pnas.2010815117.Full Text
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Teo, Ruijie D., Agostino Migliore, and David N. Beratan. “Mutation effects on charge transport through the p58c iron-sulfur protein.” Chemical Science 11, no. 27 (July 2020): 7076–85. https://doi.org/10.1039/d0sc02245d.Full Text
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Xiang, Limin, Peng Zhang, Chaoren Liu, Xin He, Haipeng B. Li, Yueqi Li, Zixiao Wang, et al. “Conductance and configuration of molecular gold-water-gold junctions under electric fields.” Matter 3, no. 1 (July 2020): 166–79. https://doi.org/10.1016/j.matt.2020.03.023.Full Text
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Zheng, Lianjun, Agostino Migliore, and David N. Beratan. “Electrostatic Field-Induced Oscillator Strength Focusing in Molecules.” The Journal of Physical Chemistry. B 124, no. 29 (July 2020): 6376–88. https://doi.org/10.1021/acs.jpcb.0c04783.Full Text
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Li, Xiao, Jesús Valdiviezo, Susannah D. Banziger, Peng Zhang, Tong Ren, David N. Beratan, and Igor V. Rubtsov. “Symmetry controlled photo-selection and charge separation in butadiyne-bridged donor-bridge-acceptor compounds.” Physical Chemistry Chemical Physics : Pccp 22, no. 17 (May 2020): 9664–76. https://doi.org/10.1039/d0cp01235a.Full Text
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Tong, Jing, Peng Zhang, Lei Zhang, Dongwei Zhang, David N. Beratan, Haifeng Song, Yi Wang, and Tie Li. “A Robust Bioderived Wavelength-Specific Photosensor Based on BLUF Proteins.” Sensors and Actuators. B, Chemical 310 (May 2020): 127838. https://doi.org/10.1016/j.snb.2020.127838.Full Text
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Beratan, David N. “Autobiography of David N. Beratan.” The Journal of Physical Chemistry. B 124, no. 17 (April 2020): 3441–46. https://doi.org/10.1021/acs.jpcb.0c02604.Full Text
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Jin, Ye, Xuyan Ru, Neil Qiang Su, Yuncai Mei, David N. Beratan, Peng Zhang, and Weitao Yang. “Revisiting the Hole Size in Double Helical DNA with Localized Orbital Scaling Corrections.” The Journal of Physical Chemistry. B 124, no. 16 (April 2020): 3428–35. https://doi.org/10.1021/acs.jpcb.0c03112.Full Text
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Banziger, Susannah D., Xiao Li, Jesús Valdiviezo, Matthias Zeller, Peng Zhang, David N. Beratan, Igor V. Rubtsov, and Tong Ren. “Unsymmetrical Bis-Alkynyl Complexes Based on Co(III)(cyclam): Synthesis, Ultrafast Charge Separation, and Analysis.” Inorganic Chemistry 58, no. 22 (November 2019): 15487–97. https://doi.org/10.1021/acs.inorgchem.9b02557.Full Text
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Yuly, Jonathon L., Carolyn E. Lubner, Peng Zhang, David N. Beratan, and John W. Peters. “Electron bifurcation: progress and grand challenges.” Chemical Communications (Cambridge, England) 55, no. 79 (October 2019): 11823–32. https://doi.org/10.1039/c9cc05611d.Full Text
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Teo, Ruijie D., Ruobing Wang, Elizabeth R. Smithwick, Agostino Migliore, Michael J. Therien, and David N. Beratan. “Mapping hole hopping escape routes in proteins.” Proceedings of the National Academy of Sciences of the United States of America 116, no. 32 (August 2019): 15811–16. https://doi.org/10.1073/pnas.1906394116.Full Text
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Ashfold, Michael, Jon Bender, David N. Beratan, Stephen Bradforth, Jeffrey Cina, Animesh Datta, Jahan Dawlaty, et al. “Photo-induced electron transfer: general discussion.” Faraday Discussions 216, no. 0 (July 2019): 434–59. https://doi.org/10.1039/c9fd90029b.Full Text
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Bai, Shuming, Peng Zhang, Panayiotis Antoniou, Spiros S. Skourtis, and David N. Beratan. “Quantum interferences among Dexter energy transfer pathways.” Faraday Discussions 216, no. 0 (July 2019): 301–18. https://doi.org/10.1039/c9fd00007k.Full Text
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Polizzi, Nicholas F., Ting Jiang, David N. Beratan, and Michael J. Therien. “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 116, no. 29 (July 2019): 14465–70. https://doi.org/10.1073/pnas.1901752116.Full Text
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Beratan, David N. “Why Are DNA and Protein Electron Transfer So Different?” Annual Review of Physical Chemistry 70 (June 2019): 71–97. https://doi.org/10.1146/annurev-physchem-042018-052353.Full Text
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Teo, Ruijie D., Benjamin J. G. Rousseau, Elizabeth R. Smithwick, Rosa Di Felice, David N. Beratan, and Agostino Migliore. “Correction: Charge Transfer between [4Fe4S] Proteins and DNA Is Unidirectional: Implications for Biomolecular Signaling.” Chem 5, no. 6 (June 2019): 1682–84. https://doi.org/10.1016/j.chempr.2019.05.016.Full Text
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Ru, Xuyan, Peng Zhang, and David N. Beratan. “Assessing Possible Mechanisms of Micrometer-Scale Electron Transfer in Heme-Free Geobacter sulfurreducens Pili.” The Journal of Physical Chemistry. B 123, no. 24 (June 2019): 5035–47. https://doi.org/10.1021/acs.jpcb.9b01086.Full Text
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Michaeli, Karen, David N. Beratan, David H. Waldeck, and Ron Naaman. “Voltage-induced long-range coherent electron transfer through organic molecules.” Proceedings of the National Academy of Sciences of the United States of America 116, no. 13 (March 2019): 5931–36. https://doi.org/10.1073/pnas.1816956116.Full Text
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Teo, Ruijie D., Benjamin J. G. Rousseau, Elizabeth R. Smithwick, Rosa Di Felice, David N. Beratan, and Agostino Migliore. “Charge Transfer between [4Fe4S] Proteins and DNA Is Unidirectional: Implications for Biomolecular Signaling.” Chem 5, no. 1 (January 2019): 122–37. https://doi.org/10.1016/j.chempr.2018.09.026.Full Text
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Seefeldt, Lance C., John W. Peters, David N. Beratan, Brian Bothner, Shelley D. Minteer, Simone Raugei, and Brian M. Hoffman. “Control of electron transfer in nitrogenase.” Current Opinion in Chemical Biology 47 (December 2018): 54–59. https://doi.org/10.1016/j.cbpa.2018.08.011.Full Text
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Skourtis, Spiros S., and David N. Beratan. “Editorial overview: Biological pathways for electrons, protons and photo-excitations.” Current Opinion in Chemical Biology 47 (December 2018): A1–3. https://doi.org/10.1016/j.cbpa.2018.09.023.Full Text
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Teo, Ruijie D., Elizabeth R. Smithwick, Agostino Migliore, and David N. Beratan. “A single AT-GC exchange can modulate charge transfer-induced p53-DNA dissociation.” Chemical Communications (Cambridge, England) 55, no. 2 (December 2018): 206–9. https://doi.org/10.1039/c8cc09048c.Full Text
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Peters, John W., David N. Beratan, Brian Bothner, R Brian Dyer, Caroline S. Harwood, Zachariah M. Heiden, Russ Hille, et al. “A new era for electron bifurcation.” Current Opinion in Chemical Biology 47 (December 2018): 32–38. https://doi.org/10.1016/j.cbpa.2018.07.026.Full Text
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Teo, Ruijie D., Kiriko Terai, Agostino Migliore, and David N. Beratan. “Electron transfer characteristics of 2'-deoxy-2'-fluoro-arabinonucleic acid, a nucleic acid with enhanced chemical stability.” Physical Chemistry Chemical Physics : Pccp 20, no. 41 (November 2018): 26063–67. https://doi.org/10.1039/c8cp04816a.Full Text
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Bloom, Brian P., Ruibin Liu, Peng Zhang, Supriya Ghosh, Ron Naaman, David N. Beratan, and David H. Waldeck. “Directing Charge Transfer in Quantum Dot Assemblies.” Accounts of Chemical Research 51, no. 10 (October 2018): 2565–73. https://doi.org/10.1021/acs.accounts.8b00355.Full Text
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Ma, Zheng, Panayiotis Antoniou, Peng Zhang, Spiros S. Skourtis, and David N. Beratan. “A Nonequilibrium Molecular Dynamics Study of Infrared Perturbed Electron Transfer.” Journal of Chemical Theory and Computation 14, no. 9 (September 2018): 4818–32. https://doi.org/10.1021/acs.jctc.8b00001.Full Text
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Seefeldt, Lance C., Brian M. Hoffman, John W. Peters, Simone Raugei, David N. Beratan, Edwin Antony, and Dennis R. Dean. “Energy Transduction in Nitrogenase.” Accounts of Chemical Research 51, no. 9 (September 2018): 2179–86. https://doi.org/10.1021/acs.accounts.8b00112.Full Text
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Ma, Zheng, Zhiwei Lin, Candace M. Lawrence, Igor V. Rubtsov, Panayiotis Antoniou, Spiros S. Skourtis, Peng Zhang, and David N. Beratan. “How can infra-red excitation both accelerate and slow charge transfer in the same molecule?” Chemical Science 9, no. 30 (August 2018): 6395–6405. https://doi.org/10.1039/c8sc00092a.Full Text
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Peters, John W., David N. Beratan, Gerrit J. Schut, and Michael W. W. Adams. “On the nature of organic and inorganic centers that bifurcate electrons, coupling exergonic and endergonic oxidation-reduction reactions.” Chemical Communications (Cambridge, England) 54, no. 33 (April 2018): 4091–99. https://doi.org/10.1039/c8cc01530a.Full Text
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Sha, Ruojie, Limin Xiang, Chaoren Liu, Alexander Balaeff, Yuqi Zhang, Peng Zhang, Yueqi Li, David N. Beratan, Nongjian Tao, and Nadrian C. Seeman. “Charge splitters and charge transport junctions based on guanine quadruplexes.” Nature Nanotechnology 13, no. 4 (April 2018): 316–21. https://doi.org/10.1038/s41565-018-0070-x.Full Text
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Liu, R., B. P. Bloom, D. H. Waldeck, P. Zhang, and D. N. Beratan. “Improving Solar Cell Performance Using Quantum Dot Triad Charge-Separation Engines.” Journal of Physical Chemistry C 122, no. 11 (March 22, 2018): 5924–34. https://doi.org/10.1021/acs.jpcc.8b00010.Full Text
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Rousseau, Benjamin J. G., Shoresh Shafei, Agostino Migliore, Robert J. Stanley, and David N. Beratan. “Determinants of Photolyase's DNA Repair Mechanism in Mesophiles and Extremophiles.” Journal of the American Chemical Society 140, no. 8 (February 2018): 2853–61. https://doi.org/10.1021/jacs.7b11926.Full Text
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Polizzi, Nicholas F., Yibing Wu, Thomas Lemmin, Alison M. Maxwell, Shao-Qing Zhang, Jeff Rawson, David N. Beratan, Michael J. Therien, and William F. DeGrado. “De novo design of a hyperstable non-natural protein-ligand complex with sub-Å accuracy.” Nature Chemistry 9, no. 12 (December 2017): 1157–64. https://doi.org/10.1038/nchem.2846.Full Text
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Bai, Yusong, Jeff Rawson, Sean A. Roget, Jean-Hubert Olivier, Jiaxing Lin, Peng Zhang, David N. Beratan, and Michael J. Therien. “Controlling the excited-state dynamics of low band gap, near-infrared absorbers via proquinoidal unit electronic structural modulation.” Chemical Science 8, no. 9 (September 2017): 5889–5901. https://doi.org/10.1039/c7sc02150j.Full Text
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Zhang, Peng, Jonathon L. Yuly, Carolyn E. Lubner, David W. Mulder, Paul W. King, John W. Peters, and David N. Beratan. “Electron Bifurcation: Thermodynamics and Kinetics of Two-Electron Brokering in Biological Redox Chemistry.” Accounts of Chemical Research 50, no. 9 (September 2017): 2410–17. https://doi.org/10.1021/acs.accounts.7b00327.Full Text
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Beratan, D. N., R. Naaman, and D. H. Waldeck. “Charge and spin transport through nucleic acids.” Current Opinion in Electrochemistry 4, no. 1 (August 1, 2017): 175–81. https://doi.org/10.1016/j.coelec.2017.08.017.Full Text
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Liu, R., B. P. Bloom, D. H. Waldeck, P. Zhang, and D. N. Beratan. “Controlling the Electron-Transfer Kinetics of Quantum-Dot Assemblies.” Journal of Physical Chemistry C 121, no. 27 (July 13, 2017): 14401–12. https://doi.org/10.1021/acs.jpcc.7b02261.Full Text
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Bloom, Brian P., Brittney M. Graff, Supriya Ghosh, David N. Beratan, and David H. Waldeck. “Chirality Control of Electron Transfer in Quantum Dot Assemblies.” Journal of the American Chemical Society 139, no. 26 (July 2017): 9038–43. https://doi.org/10.1021/jacs.7b04639.Full Text
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Beall, Edward, Selma Ulku, Chaoren Liu, Emil Wierzbinski, Yuqi Zhang, Yookyung Bae, Peng Zhang, Catalina Achim, David N. Beratan, and David H. Waldeck. “Effects of the Backbone and Chemical Linker on the Molecular Conductance of Nucleic Acid Duplexes.” Journal of the American Chemical Society 139, no. 19 (May 2017): 6726–35. https://doi.org/10.1021/jacs.7b02260.Full Text
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Nayak, Animesh, Jaehong Park, Kurt De Mey, Xiangqian Hu, Timothy V. Duncan, David N. Beratan, Koen Clays, and Michael J. Therien. “Large Hyperpolarizabilities at Telecommunication-Relevant Wavelengths in Donor-Acceptor-Donor Nonlinear Optical Chromophores.” Acs Central Science 2, no. 12 (December 2016): 954–66. https://doi.org/10.1021/acscentsci.6b00291.Full Text Open Access Copy
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Polizzi, Nicholas F., Michael J. Therien, and David N. Beratan. “Mean First-Passage Times in Biology.” Israel Journal of Chemistry 56, no. 9–10 (November 2016): 816–24. https://doi.org/10.1002/ijch.201600040.Full Text
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Beratan, D. N., and D. H. Waldeck. “DNA charge transfer: Hot holes break the speed limit.” Nature Chemistry 8, no. 11 (October 2016): 992–93. https://doi.org/10.1038/nchem.2655.Full Text
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Liu, Chaoren, Limin Xiang, Yuqi Zhang, Peng Zhang, David N. Beratan, Yueqi Li, and Nongjian Tao. “Engineering nanometre-scale coherence in soft matter.” Nature Chemistry 8, no. 10 (October 2016): 941–45. https://doi.org/10.1038/nchem.2545.Full Text
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Zhang, Y., W. B. Zhang, C. Liu, P. Zhang, A. Balaeff, and D. N. Beratan. “DNA charge transport: Moving beyond 1D.” Surface Science 652 (October 1, 2016): 33–38. https://doi.org/10.1016/j.susc.2016.03.011.Full Text
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Skourtis, Spiros S., Chaoren Liu, Panayiotis Antoniou, Aaron M. Virshup, and David N. Beratan. “Dexter energy transfer pathways.” Proceedings of the National Academy of Sciences of the United States of America 113, no. 29 (July 2016): 8115–20. https://doi.org/10.1073/pnas.1517189113.Full Text
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Rupakheti, Chetan, Rachael Al-Saadon, Yuqi Zhang, Aaron M. Virshup, Peng Zhang, Weitao Yang, and David N. Beratan. “Diverse Optimal Molecular Libraries for Organic Light-Emitting Diodes.” Journal of Chemical Theory and Computation 12, no. 4 (April 2016): 1942–52. https://doi.org/10.1021/acs.jctc.5b00829.Full Text
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Liu, Chaoren, David N. Beratan, and Peng Zhang. “Coarse-Grained Theory of Biological Charge Transfer with Spatially and Temporally Correlated Noise.” The Journal of Physical Chemistry. B 120, no. 15 (April 2016): 3624–33. https://doi.org/10.1021/acs.jpcb.6b01018.Full Text
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Zheng, Lianjun, Nicholas F. Polizzi, Adarsh R. Dave, Agostino Migliore, and David N. Beratan. “Where Is the Electronic Oscillator Strength? Mapping Oscillator Strength across Molecular Absorption Spectra.” The Journal of Physical Chemistry. A 120, no. 11 (March 2016): 1933–43. https://doi.org/10.1021/acs.jpca.6b00692.Full Text
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Polizzi, Nicholas F., Matthew J. Eibling, Jose Manuel Perez-Aguilar, Jeff Rawson, Christopher J. Lanci, H Christopher Fry, David N. Beratan, Jeffery G. Saven, and Michael J. Therien. “Photoinduced Electron Transfer Elicits a Change in the Static Dielectric Constant of a de Novo Designed Protein.” Journal of the American Chemical Society 138, no. 7 (February 2016): 2130–33. https://doi.org/10.1021/jacs.5b13180.Full Text
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Yue, Yuankai, Tod Grusenmeyer, Zheng Ma, Peng Zhang, Russell H. Schmehl, David N. Beratan, and Igor V. Rubtsov. “Correction: Electron transfer rate modulation in a compact Re(i) donor-acceptor complex.” Dalton Transactions (Cambridge, England : 2003) 45, no. 2 (January 2016): 842. https://doi.org/10.1039/c5dt90221e.Full Text
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Yue, Yuankai, Tod Grusenmeyer, Zheng Ma, Peng Zhang, Russell H. Schmehl, David N. Beratan, and Igor V. Rubtsov. “Correction to Full Electron Ligand-to-Ligand Charge Transfer in a Compact Rhenium(I) Complex.” The Journal of Physical Chemistry. A 120, no. 3 (January 2016): 473. https://doi.org/10.1021/acs.jpca.6b00093.Full Text
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Yue, Yuankai, Tod Grusenmeyer, Zheng Ma, Peng Zhang, Tri Tat Pham, Joel T. Mague, James P. Donahue, Russell H. Schmehl, David N. Beratan, and Igor V. Rubtsov. “Correction to "Evaluating the Extent of Intramolecular Charge Transfer in the Excited States of Rhenium(I) Donor-Acceptor Complexes with Time-Resolved Vibrational Spectroscopy".” The Journal of Physical Chemistry. B 120, no. 3 (January 2016): 596. https://doi.org/10.1021/acs.jpcb.5b12238.Full Text
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Antoniou, P., Z. Ma, P. Zhang, D. N. Beratan, and S. S. Skourtis. “Vibrational control of electron-transfer reactions: a feasibility study for the fast coherent transfer regime.” Physical Chemistry Chemical Physics : Pccp 17, no. 46 (December 2015): 30854–66. https://doi.org/10.1039/c5cp00610d.Full Text
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Polizzi, N. F., and D. N. Beratan. “Open-Access, Interactive Explorations for Teaching and Learning Quantum Dynamics.” Journal of Chemical Education 92, no. 12 (November 5, 2015): 2161–64. https://doi.org/10.1021/acs.jchemed.5b00662.Full Text
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Polizzi, Nicholas F., Agostino Migliore, Michael J. Therien, and David N. Beratan. “Defusing redox bombs?” Proceedings of the National Academy of Sciences of the United States of America 112, no. 35 (September 2015): 10821–22. https://doi.org/10.1073/pnas.1513520112.Full Text
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Zhang, Yuqi, Ryan M. Young, Arun K. Thazhathveetil, Arunoday P. N. Singh, Chaoren Liu, Yuri A. Berlin, Ferdinand C. Grozema, et al. “Conformationally Gated Charge Transfer in DNA Three-Way Junctions.” The Journal of Physical Chemistry Letters 6, no. 13 (July 2015): 2434–38. https://doi.org/10.1021/acs.jpclett.5b00863.Full Text
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Lin, Jiaxing, D. Balamurugan, Peng Zhang, Spiros S. Skourtis, and David N. Beratan. “Two-Electron Transfer Pathways.” The Journal of Physical Chemistry. B 119, no. 24 (June 2015): 7589–97. https://doi.org/10.1021/jp511429z.Full Text
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“Correction for Migliore et al., Sensing of molecules using quantum dynamics.” Proceedings of the National Academy of Sciences of the United States of America 112, no. 25 (June 2015): E3310. https://doi.org/10.1073/pnas.1509993112.Full Text
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Migliore, Agostino, Ron Naaman, and David N. Beratan. “Sensing of molecules using quantum dynamics.” Proceedings of the National Academy of Sciences of the United States of America 112, no. 19 (May 2015): E2419–28. https://doi.org/10.1073/pnas.1502000112.Full Text
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Yue, Yuankai, Tod Grusenmeyer, Zheng Ma, Peng Zhang, Russell H. Schmehl, David N. Beratan, and Igor V. Rubtsov. “Electron transfer rate modulation in a compact Re(I) donor-acceptor complex.” Dalton Transactions (Cambridge, England : 2003) 44, no. 18 (May 2015): 8609–16. https://doi.org/10.1039/c4dt02145b.Full Text
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Young, Ryan M., Arunoday P. N. Singh, Arun K. Thazhathveetil, Vincent Y. Cho, Yuqi Zhang, Nicolas Renaud, Ferdinand C. Grozema, et al. “Charge Transport across DNA-Based Three-Way Junctions.” Journal of the American Chemical Society 137, no. 15 (April 2015): 5113–22. https://doi.org/10.1021/jacs.5b00931.Full Text
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Rupakheti, Chetan, Aaron Virshup, Weitao Yang, and David N. Beratan. “Strategy to discover diverse optimal molecules in the small molecule universe.” Journal of Chemical Information and Modeling 55, no. 3 (March 2015): 529–37. https://doi.org/10.1021/ci500749q.Full Text
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Beratan, David N., Chaoren Liu, Agostino Migliore, Nicholas F. Polizzi, Spiros S. Skourtis, Peng Zhang, and Yuqi Zhang. “Charge transfer in dynamical biosystems, or the treachery of (static) images.” Accounts of Chemical Research 48, no. 2 (February 2015): 474–81. https://doi.org/10.1021/ar500271d.Full Text
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Yue, Yuankai, Tod Grusenmeyer, Zheng Ma, Peng Zhang, Russell H. Schmehl, David N. Beratan, and Igor V. Rubtsov. “Full-electron ligand-to-ligand charge transfer in a compact Re(I) complex.” The Journal of Physical Chemistry. A 118, no. 45 (November 2014): 10407–15. https://doi.org/10.1021/jp5039877.Full Text
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Zhang, Yuqi, Chaoren Liu, Alexander Balaeff, Spiros S. Skourtis, and David N. Beratan. “Biological charge transfer via flickering resonance.” Proceedings of the National Academy of Sciences of the United States of America 111, no. 28 (July 2014): 10049–54. https://doi.org/10.1073/pnas.1316519111.Full Text
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Kuznetsov, A. E., and D. N. Beratan. “Structural and electronic properties of bare and capped Cd 33Se33 and Cd33Te33 quantum dots.” Journal of Physical Chemistry C 118, no. 13 (April 3, 2014): 7094–7109. https://doi.org/10.1021/jp4007747.Full Text
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Migliore, Agostino, Nicholas F. Polizzi, Michael J. Therien, and David N. Beratan. “Biochemistry and theory of proton-coupled electron transfer.” Chemical Reviews 114, no. 7 (April 2014): 3381–3465. https://doi.org/10.1021/cr4006654.Full Text
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Venkatramani, Ravindra, Emil Wierzbinski, David H. Waldeck, and David N. Beratan. “Breaking the simple proportionality between molecular conductances and charge transfer rates.” Faraday Discussions 174 (January 2014): 57–78. https://doi.org/10.1039/c4fd00106k.Full Text
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Yue, Yuankai, Tod Grusenmeyer, Zheng Ma, Peng Zhang, Tri Tat Pham, Joel T. Mague, James P. Donahue, Russell H. Schmehl, David N. Beratan, and Igor V. Rubtsov. “Evaluating the extent of intramolecular charge transfer in the excited states of rhenium(I) donor-acceptor complexes with time-resolved vibrational spectroscopy.” The Journal of Physical Chemistry. B 117, no. 49 (December 2013): 15903–16. https://doi.org/10.1021/jp409628e.Full Text
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Wang, Y., J. R. King, P. Wu, D. L. Pelzman, D. N. Beratan, and E. J. Toone. “Correction to "Enthalpic Signature of Methonium Desolvation Revealed in a Synthetic Host-Guest System Based on Cucurbit[7]uril".” J Am Chem Soc 135, no. 46 (November 20, 2013): 17650. https://doi.org/10.1021/ja408346j.Full Text Link to Item
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Bloom, B. P., L. B. Zhao, Y. Wang, D. H. Waldeck, R. Liu, P. Zhang, and D. N. Beratan. “Ligand-induced changes in the characteristic size-dependent electronic energies of CdSe nanocrystals.” Journal of Physical Chemistry C 117, no. 43 (October 31, 2013): 22401–11. https://doi.org/10.1021/jp403164w.Full Text
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Lin, J., X. Hu, P. Zhang, A. Van Rynbach, D. N. Beratan, C. A. Kent, B. P. Mehl, et al. “Triplet excitation energy dynamics in metal-organic frameworks.” Journal of Physical Chemistry C 117, no. 43 (October 31, 2013): 22250–59. https://doi.org/10.1021/jp401515r.Full Text
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Jiang, Nan, Aleksey Kuznetsov, Judith M. Nocek, Brian M. Hoffman, Brian R. Crane, Xiangqian Hu, and David N. Beratan. “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, no. 31 (August 2013): 9129–41. https://doi.org/10.1021/jp401551t.Full Text
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Wierzbinski, Emil, Ravindra Venkatramani, Kathryn L. Davis, Silvia Bezer, Jing Kong, Yangjun Xing, Eric Borguet, Catalina Achim, David N. Beratan, and David H. Waldeck. “The single-molecule conductance and electrochemical electron-transfer rate are related by a power law.” Acs Nano 7, no. 6 (June 2013): 5391–5401. https://doi.org/10.1021/nn401321k.Full Text
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Virshup, Aaron M., Julia Contreras-García, Peter Wipf, Weitao Yang, and David N. Beratan. “Stochastic voyages into uncharted chemical space produce a representative library of all possible drug-like compounds.” Journal of the American Chemical Society 135, no. 19 (May 2013): 7296–7303. https://doi.org/10.1021/ja401184g.Full Text
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Wang, Yi, Jason R. King, Pan Wu, Daniel L. Pelzman, David N. Beratan, and Eric J. Toone. “Enthalpic signature of methonium desolvation revealed in a synthetic host-guest system based on cucurbit[7]uril.” Journal of the American Chemical Society 135, no. 16 (April 2013): 6084–91. https://doi.org/10.1021/ja311327v.Full Text
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De Vleeschouwer, Freija, Weitao Yang, David N. Beratan, Paul Geerlings, and Frank De Proft. “Inverse design of molecules with optimal reactivity properties: acidity of 2-naphthol derivatives.” Physical Chemistry Chemical Physics : Pccp 14, no. 46 (December 2012): 16002–13. https://doi.org/10.1039/c2cp42623d.Full Text
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Lim, E., A. E. Kuznetsov, and D. N. Beratan. “Effects of S-containing ligands on the structure and electronic properties of CdnSen/CdnTen nanoparticles (n = 3, 4, 6, and 9).” Chemical Physics 407 (October 15, 2012): 97–109. https://doi.org/10.1016/j.chemphys.2012.09.005.Full Text
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Beratan, David N., and José N. Onuchic. “Redox redux.” Physical Chemistry Chemical Physics : Pccp 14, no. 40 (October 2012): 13728. https://doi.org/10.1039/c2cp90148j.Full Text
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Keinan, Shahar, Judith M. Nocek, Brian M. Hoffman, and David N. Beratan. “Interfacial hydration, dynamics and electron transfer: multi-scale ET modeling of the transient [myoglobin, cytochrome b5] complex.” Physical Chemistry Chemical Physics : Pccp 14, no. 40 (October 2012): 13881–89. https://doi.org/10.1039/c2cp41949a.Full Text
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Wierzbinski, E., A. de Leon, X. Yin, A. Balaeff, K. L. Davis, S. Rapireddy, R. Venkatramani, et al. “Correction to effect of backbone flexibility on charge transfer rates in Peptide nucleic Acid duplexes.” Journal of the American Chemical Society 134, no. 31 (August 2012): 13141. https://doi.org/10.1021/ja306598z.Full Text
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Wierzbinski, Emil, Arnie de Leon, Xing Yin, Alexander Balaeff, Kathryn L. Davis, Srinivas Rapireddy, Ravindra Venkatramani, et al. “Effect of backbone flexibility on charge transfer rates in peptide nucleic acid duplexes.” Journal of the American Chemical Society 134, no. 22 (June 2012): 9335–42. https://doi.org/10.1021/ja301677z.Full Text
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Jiang, N., G. Zuber, S. Keinan, A. Nayak, W. Yang, M. J. Therien, and D. N. Beratan. “Design of coupled porphyrin chromophores with unusually large hyperpolarizabilities.” Journal of Physical Chemistry C 116, no. 17 (May 3, 2012): 9724–33. https://doi.org/10.1021/jp2115065.Full Text
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Kuznetsov, A. E., D. Balamurugan, S. S. Skourtis, and D. N. Beratan. “Structural and electronic properties of bare and capped Cd nSen/CdnTen Nanoparticles (n = 6, 9).” Journal of Physical Chemistry C 116, no. 12 (March 29, 2012): 6817–30. https://doi.org/10.1021/jp2109187.Full Text
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Balabin, Ilya A., Xiangqian Hu, and David N. Beratan. “Exploring biological electron transfer pathway dynamics with the Pathways plugin for VMD.” Journal of Computational Chemistry 33, no. 8 (March 2012): 906–10. https://doi.org/10.1002/jcc.22927.Full Text
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Polizzi, Nicholas F., Spiros S. Skourtis, and David N. Beratan. “Physical constraints on charge transport through bacterial nanowires.” Faraday Discussions 155 (January 2012): 43–62. https://doi.org/10.1039/c1fd00098e.Full Text
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Balaeff, Alexander, Stephen L. Craig, and David N. Beratan. “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, no. 34 (September 2011): 9377–91. https://doi.org/10.1021/jp110871g.Full Text
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Wolak, M. A., A. Balaeff, S. Gutmann, H. J. Helmrich, R. Vosloo, M. M. Beerbom, E. Wierzbinski, et al. “Electronic structure of self-assembled peptide nucleic acid thin films.” Journal of Physical Chemistry C 115, no. 34 (September 1, 2011): 17123–35. https://doi.org/10.1021/jp201602j.Full Text
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Susumu, Kimihiro, Jonathan A. N. Fisher, Jieru Zheng, David N. Beratan, Arjun G. Yodh, and Michael J. Therien. “Two-photon absorption properties of proquinoidal D-A-D and A-D-A quadrupolar chromophores.” The Journal of Physical Chemistry. A 115, no. 22 (June 2011): 5525–39. https://doi.org/10.1021/jp2000738.Full Text
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Carias, Horacio, David N. Beratan, and Spiros S. Skourtis. “Floquet analysis for vibronically modulated electron tunneling.” The Journal of Physical Chemistry. B 115, no. 18 (May 2011): 5510–18. https://doi.org/10.1021/jp111097a.Full Text
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Venkatramani, Ravindra, Shahar Keinan, Alexander Balaeff, and David N. Beratan. “Nucleic Acid Charge Transfer: Black, White and Gray.” Coordination Chemistry Reviews 255, no. 7–8 (April 2011): 635–48. https://doi.org/10.1016/j.ccr.2010.12.010.Full Text
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Beratan, D. N., R. Naaman, and D. H. Waldeck. “Topics in Current Chemistry: Preface.” Topics in Current Chemistry 298 (February 25, 2011).
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Ben-Moshe, Vered, David N. Beratan, Abraham Nitzan, and Spiros S. Skourtis. “Chiral control of current transfer in molecules.” Topics in Current Chemistry 298 (January 2011): 259–78. https://doi.org/10.1007/128_2010_101.Full Text
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Contreras García, J., S. Keinan, D. N. Beratan, W. Yang, E. R. Johnson, and R. Chaudret. “NCIPLOT: a program for plotting non-covalent interaction regions.” J. Chem. Theory Comput., no. 7 (2011): 625–32.
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Venkatramani, R., S. Keinan, A. Balaeff, and D. N. Beratan. “Electron transfer in nucleic acids: Black, white, and gray.” Coord. Chem. Revs., no. 255 (2011): 635–48.
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Venkatramani, Ravindra, Kathryn L. Davis, Emil Wierzbinski, Silvia Bezer, Alexander Balaeff, Shahar Keinan, Amit Paul, et al. “Evidence for a near-resonant charge transfer mechanism for double-stranded peptide nucleic acid.” Journal of the American Chemical Society 133, no. 1 (January 2011): 62–72. https://doi.org/10.1021/ja107622m.Full Text
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Skourtis, S., D. N. Beratan, and D. H. Waldeck. “Coherence in electron tunneling pathways.” Procedia Chemistry, no. 3 (2011): 99–104.
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Keinan, S., R. Venkatramani, A. Balaeff, and D. N. Beratan. “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, no. 48 (December 9, 2010): 20496–502. https://doi.org/10.1021/jp104919g.Full Text
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De Mey, K., K. Clays, M. J. Therien, D. N. Beratan, and I. Asselberghs. “Analysis of the unusual wavelength dependence of the first hyperpolarizability of porphyrin derivatives.” Proceedings of Spie the International Society for Optical Engineering 7774 (October 22, 2010). https://doi.org/10.1117/12.859819.Full Text
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Hu, Xiangqian, Hao Hu, David N. Beratan, and Weitao Yang. “A gradient-directed Monte Carlo approach for protein design.” Journal of Computational Chemistry 31, no. 11 (August 2010): 2164–68. https://doi.org/10.1002/jcc.21506.Full Text
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Xing, Yangjun, Tae-Hong Park, Ravindra Venkatramani, Shahar Keinan, David N. Beratan, Michael J. Therien, and Eric Borguet. “Optimizing single-molecule conductivity of conjugated organic oligomers with carbodithioate linkers.” Journal of the American Chemical Society 132, no. 23 (June 2010): 7946–56. https://doi.org/10.1021/ja909559m.Full Text Open Access Copy
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Ben-Moshe, V., A. Nitzan, S. S. Skourtis, and D. N. Beratan. “Steady-state theory of current transfer.” Journal of Physical Chemistry C 114, no. 17 (May 6, 2010): 8005–13. https://doi.org/10.1021/jp100661f.Full Text Open Access Copy
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Skourtis, Spiros S., David H. Waldeck, and David N. Beratan. “Fluctuations in biological and bioinspired electron-transfer reactions.” Annual Review of Physical Chemistry 61 (January 2010): 461–85. https://doi.org/10.1146/annurev.physchem.012809.103436.Full Text
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Hammill, J. T., J. Contreras García, A. M. Virshup, D. N. Beratan, W. Yang, and P. Wipf. “Synthesis and chemical diversity analysis of bicyclo[3.3.1]non-3-en-2-ones.” Tetrahedron, no. 66 (2010): 5852–62.
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Hu, X., D. Xiao, S. Keinan, I. Asselberghs, M. J. Therien, K. Clays, W. Yang, and D. N. Beratan. “Predicting the Frequency Dispersion of Electronic Hyperpolarizabilities on the Basis of Absorption Data and Thomas-Kuhn Sum Rules.” J. Phys. Chem. C, no. 114 (2010): 2349–59.Open Access Copy
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Lin, Zhiwei, Candace M. Lawrence, Dequan Xiao, Victor V. Kireev, Spiros S. Skourtis, Jonathan L. Sessler, David N. Beratan, and Igor V. Rubtsov. “Modulating unimolecular charge transfer by exciting bridge vibrations.” Journal of the American Chemical Society 131, no. 50 (December 2009): 18060–62. https://doi.org/10.1021/ja907041t.Full Text Open Access Copy
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Beratan, David N., Spiros S. Skourtis, Ilya A. Balabin, Alexander Balaeff, Shahar Keinan, Ravindra Venkatramani, and Dequan Xiao. “Steering electrons on moving pathways.” Accounts of Chemical Research 42, no. 10 (October 2009): 1669–78. https://doi.org/10.1021/ar900123t.Full Text
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Hu, Xiangqian, David N. Beratan, and Weitao Yang. “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, no. 15 (October 2009): 154117. https://doi.org/10.1063/1.3236834.Full Text
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Yuan, Langtian, Jin-Soo Seo, Nam Sook Kang, Shahar Keinan, Sarah E. Steele, Gregory A. Michelotti, William C. Wetsel, et al. “Identification of 3-hydroxy-2-(3-hydroxyphenyl)-4H-1-benzopyran-4-ones as isoform-selective PKC-zeta inhibitors and potential therapeutics for psychostimulant abuse.” Mol Biosyst 5, no. 9 (September 2009): 927–30. https://doi.org/10.1039/b903036k.Full Text Link to Item
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Balabin, Ilya A., Weitao Yang, and David N. Beratan. “Coarse-grained modeling of allosteric regulation in protein receptors.” Proceedings of the National Academy of Sciences of the United States of America 106, no. 34 (August 2009): 14253–58. https://doi.org/10.1073/pnas.0901811106.Full Text
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Mukhopadhyay, Parag, Peter Wipf, and David N. Beratan. “Optical signatures of molecular dissymmetry: combining theory with experiments to address stereochemical puzzles.” Accounts of Chemical Research 42, no. 6 (June 2009): 809–19. https://doi.org/10.1021/ar8002859.Full Text
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Paul, Amit, Silvia Bezer, Ravindra Venkatramani, Laura Kocsis, Emil Wierzbinski, Alexander Balaeff, Shahar Keinan, David N. Beratan, Catalina Achim, and David H. Waldeck. “Role of nucleobase energetics and nucleobase interactions in single-stranded peptide nucleic acid charge transfer.” Journal of the American Chemical Society 131, no. 18 (May 2009): 6498–6507. https://doi.org/10.1021/ja9000163.Full Text
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Xiao, Dequan, Spiros S. Skourtis, Igor V. Rubtsov, and David N. Beratan. “Turning charge transfer on and off in a molecular interferometer with vibronic pathways.” Nano Letters 9, no. 5 (May 2009): 1818–23. https://doi.org/10.1021/nl8037695.Full Text
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Venkatramani, R., D. Y. Zang, C. Oh, J. Grote, and D. Beratan. “Photoconductivity and current-voltage characteristics of thin DNA films: Experiments and modeling.” Proceedings of Spie the International Society for Optical Engineering 7403 (January 1, 2009). https://doi.org/10.1117/12.831024.Full Text
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Hu, X., D. N. Beratan, and W. Yang. “Emergent strategies for inverse molecular design.” Science in China B: Chemistry, no. 52 (2009): 1769–76.
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Paul, N. J., S. Bezer, R. Venkatramani, L. Kocsis, E. Wierzbinski, A. Balaeff, S. Keinan, D. N. Beratan, C. Achim, and D. H. Waldeck. “Role of Nucleobase Energetics in Single Stranded Peptide Nucleic Acid Charge Transfer.” J. Am. Chem. Soc, no. 131 (2009): 6498–6507.
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Rinderspacher, B. C., J. Andzelm, A. Rawlett, J. Dougherty, D. N. Beratan, and W. Yang. “Discrete optimization of electronic hyperpolarizabilities in a chemical subspace.” Army Research Laboratory Publication Arl Tr 4833, 2009.
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Skourtis, Spiros S., David N. Beratan, Ron Naaman, Abraham Nitzan, and David H. Waldeck. “Chiral control of electron transmission through molecules.” Physical Review Letters 101, no. 23 (December 2008): 238103. https://doi.org/10.1103/physrevlett.101.238103.Full Text
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Balamurugan, D., Weitao Yang, and David N. Beratan. “Exploring chemical space with discrete, gradient, and hybrid optimization methods.” The Journal of Chemical Physics 129, no. 17 (November 2008): 174105. https://doi.org/10.1063/1.2987711.Full Text
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Keinan, Shahar, Michael J. Therien, David N. Beratan, and Weitao Yang. “Molecular design of porphyrin-based nonlinear optical materials.” The Journal of Physical Chemistry. A 112, no. 47 (November 2008): 12203–7. https://doi.org/10.1021/jp806351d.Full Text
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He, Wei, Elizabeth Hatcher, Alexander Balaeff, David N. Beratan, Roberto R. Gil, Marcela Madrid, and Catalina Achim. “Solution structure of a peptide nucleic acid duplex from NMR data: features and limitations.” Journal of the American Chemical Society 130, no. 40 (October 2008): 13264–73. https://doi.org/10.1021/ja800652h.Full Text
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Balabin, Ilya A., David N. Beratan, and Spiros S. Skourtis. “Persistence of structure over fluctuations in biological electron-transfer reactions.” Physical Review Letters 101, no. 15 (October 2008): 158102. https://doi.org/10.1103/physrevlett.101.158102.Full Text
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Hatcher, Elizabeth, Alexander Balaeff, Shahar Keinan, Ravindra Venkatramani, and David N. Beratan. “PNA versus DNA: effects of structural fluctuations on electronic structure and hole-transport mechanisms.” Journal of the American Chemical Society 130, no. 35 (September 2008): 11752–61. https://doi.org/10.1021/ja802541e.Full Text
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Keinan, Shahar, William D. Paquette, John J. Skoko, David N. Beratan, Weitao Yang, Sunita Shinde, Paul A. Johnston, John S. Lazo, and Peter Wipf. “Computational design, synthesis and biological evaluation of para-quinone-based inhibitors for redox regulation of the dual-specificity phosphatase Cdc25B.” Organic & Biomolecular Chemistry 6, no. 18 (September 2008): 3256–63. https://doi.org/10.1039/b806712k.Full Text
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Xiao, Dequan, Felipe A. Bulat, Weitao Yang, and David N. Beratan. “A donor-nanotube paradigm for nonlinear optical materials.” Nano Letters 8, no. 9 (September 2008): 2814–18. https://doi.org/10.1021/nl801388z.Full Text
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Hu, Xiangqian, David N. Beratan, and Weitao Yang. “A gradient-directed Monte Carlo approach to molecular design.” The Journal of Chemical Physics 129, no. 6 (August 2008): 064102. https://doi.org/10.1063/1.2958255.Full Text
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Xiao, Dequan, Weitao Yang, and David N. Beratan. “Inverse molecular design in a tight-binding framework.” The Journal of Chemical Physics 129, no. 4 (July 2008): 044106. https://doi.org/10.1063/1.2955756.Full Text
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Parks, Jerry M., Rama K. Kondru, Hao Hu, David N. Beratan, and Weitao Yang. “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, no. 10 (March 2008): 3168–76. https://doi.org/10.1021/jp076885j.Full Text
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Zuber, Gérard, Peter Wipf, and David N. Beratan. “Exploring the optical activity tensor by anisotropic Rayleigh optical activity scattering.” Chemphyschem : A European Journal of Chemical Physics and Physical Chemistry 9, no. 2 (February 2008): 265–71. https://doi.org/10.1002/cphc.200700660.Full Text
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Mukhopadhyay, P., G. Zuber, and D. N. Beratan. “Characterizing aqueous solution conformations of a peptide backbone with theoretical analysis of the Raman optical activity spectra.” Biophys. J., no. 95 (2008): 5574–86.
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Parks, J. M., R. K. Kondru, H. Hua, D. N. Beratan, and W. Yang. “Hepatitis C virus NS5B polymerase: Important roles of the internal energy and van der Waals interactions from QM/MM calculations.” J.Phys.Chem.B, no. 112 (2008): 3168–76.
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Beratan, David N., and Ilya A. Balabin. “Heme-copper oxidases use tunneling pathways.” Proceedings of the National Academy of Sciences of the United States of America 105, no. 2 (January 2008): 403–4. https://doi.org/10.1073/pnas.0711343105.Full Text
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Kang, Y. K., J. Zheng, I. V. Rubtsov, D. N. Beratan, and M. J. Therien. “Orientational Dependence of Cofacial Porphyrin-Quinone Electronic Interactions within the Strong Coupling Regime (Submitted).” J. Am. Chem. Soc., 2008.
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Skourtis, S. S., and D. N. Beratan. “A molecular double slit paradigm.” Aip Conference Proceedings 963, no. 2 (December 1, 2007): 809–12. https://doi.org/10.1063/1.2836214.Full Text
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Skourtis, Spiros S., and David N. Beratan. “Biochemistry. Photosynthesis from the protein's perspective.” Science (New York, N.Y.) 316, no. 5825 (May 2007): 703–4. https://doi.org/10.1126/science.1142330.Full Text
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Zöllner, Andy, Melissa A. Pasquinelli, Rita Bernhardt, and David N. Beratan. “Protein phosphorylation and intermolecular electron transfer: a joint experimental and computational study of a hormone biosynthesis pathway.” Journal of the American Chemical Society 129, no. 14 (April 2007): 4206–16. https://doi.org/10.1021/ja064803j.Full Text
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Prytkova, Tatiana R., Igor V. Kurnikov, and David N. Beratan. “Coupling coherence distinguishes structure sensitivity in protein electron transfer.” Science (New York, N.Y.) 315, no. 5812 (February 2007): 622–25. https://doi.org/10.1126/science.1134862.Full Text
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Keinan, Shahar, Xiangqian Hu, David N. Beratan, and Weitao Yang. “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, no. 1 (January 2007): 176–81. https://doi.org/10.1021/jp0646168.Full Text
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Mukhopadhyay, Parag, Gérard Zuber, Peter Wipf, and David N. Beratan. “Contribution of a solute's chiral solvent imprint to optical rotation.” Angewandte Chemie (International Ed. in English) 46, no. 34 (January 2007): 6450–52. https://doi.org/10.1002/anie.200702273.Full Text
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Skourtis, Spiros S., Tatiana Prytkova, and David N. Beratan. “Flavin Charge Transfer Transitions Assist DNA Photolyase Electron Transfer.” Aip Conference Proceedings 963 (January 2007): 674–77. https://doi.org/10.1063/1.2836174.Full Text
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Prytkova, Tatiana R., David N. Beratan, and Spiros S. Skourtis. “Photoselected electron transfer pathways in DNA photolyase.” Proceedings of the National Academy of Sciences of the United States of America 104, no. 3 (January 2007): 802–7. https://doi.org/10.1073/pnas.0605319104.Full Text
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Mukhopadhyay, Parag, Gérard Zuber, Michael-Rock Goldsmith, Peter Wipf, and David N. Beratan. “Solvent effect on optical rotation: A case study of methyloxirane in water.” Chemphyschem : A European Journal of Chemical Physics and Physical Chemistry 7, no. 12 (December 2006): 2483–86. https://doi.org/10.1002/cphc.200600477.Full Text
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Skourtis, S. S., J. Lin, and D. N. Beratan. “The effects of bridge motion on electron transfer reactions mediated by tunneling,” December 1, 2006, 357–82. https://doi.org/10.1016/B978-044452220-7/50082-4.Full Text
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Perry, Jennifer L., Michael R. Goldsmith, T Richard Williams, Kyle P. Radack, Trine Christensen, Justin Gorham, Melissa A. Pasquinelli, Eric J. Toone, David N. Beratan, and John D. Simon. “Binding of warfarin influences the acid-base equilibrium of H242 in sudlow site I of human serum albumin.” Photochemistry and Photobiology 82, no. 5 (September 2006): 1365–69. https://doi.org/10.1562/2006-02-23-ra-811.Full Text
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Skourtis, S. S., and D. N. Beratan. “Guest editorial: Electron transfer.” Molecular Simulation 32, no. 9 (August 1, 2006): 675–76. https://doi.org/10.1080/08927020600991120.Full Text
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Kawatsu, T., and D. N. Beratan. “Electron transfer between cofactors in protein domains linked by a flexible tether.” Chemical Physics 326, no. 1 (July 11, 2006): 259–69. https://doi.org/10.1016/j.chemphys.2006.01.020.Full Text
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Kazmin, Dmitri, Tatiana Prytkova, C Edgar Cook, Russell Wolfinger, Tzu-Ming Chu, David Beratan, J. D. Norris, Ching-yi Chang, and Donald P. McDonnell. “Linking ligand-induced alterations in androgen receptor structure to differential gene expression: a first step in the rational design of selective androgen receptor modulators.” Mol Endocrinol 20, no. 6 (June 2006): 1201–17. https://doi.org/10.1210/me.2005-0309.Full Text Link to Item
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Kawatsu, Tsutomu, David N. Beratan, and Toshiaki Kakitani. “Conformationally averaged score functions for electronic propagation in proteins.” The Journal of Physical Chemistry. B 110, no. 11 (March 2006): 5747–57. https://doi.org/10.1021/jp052194g.Full Text
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Wang, Mingliang, Xiangqian Hu, David N. Beratan, and Weitao Yang. “Designing molecules by optimizing potentials.” Journal of the American Chemical Society 128, no. 10 (March 2006): 3228–32. https://doi.org/10.1021/ja0572046.Full Text
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Goldsmith, Michael-Rock, Christopher B. George, Gérard Zuber, Ron Naaman, David H. Waldeck, Peter Wipf, and David N. Beratan. “The chiroptical signature of achiral metal clusters induced by dissymmetric adsorbates.” Physical Chemistry Chemical Physics : Pccp 8, no. 1 (January 2006): 63–67. https://doi.org/10.1039/b511563a.Full Text
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Lin, Jianping, Ilya A. Balabin, and David N. Beratan. “The nature of aqueous tunneling pathways between electron-transfer proteins.” Science (New York, N.Y.) 310, no. 5752 (November 2005): 1311–13. https://doi.org/10.1126/science.1118316.Full Text
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Zuber, Gérard, Michael-Rock Goldsmith, Tamara D. Hopkins, David N. Beratan, and Peter Wipf. “Systematic assignment of the configuration of flexible natural products by spectroscopic and computational methods: the bistramide C analysis.” Organic Letters 7, no. 23 (November 2005): 5269–72. https://doi.org/10.1021/ol052154v.Full Text
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Zuber, Gérard, Michael-Rock Goldsmith, David N. Beratan, and Peter Wipf. “Assignment of the absolute configuration of [n]-ladderanes by TD-DFT optical rotation calculations.” Chirality 17, no. 8 (October 2005): 507–10. https://doi.org/10.1002/chir.20190.Full Text
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Lee, J., I. A. Balabin, D. N. Beratan, J. G. Lee, and J. T. Yates. “Charge transfer through chemisorbed organic molecules - Neutralization of ionization processes at local sites in the molecule.” Chemical Physics Letters 412, no. 1–3 (August 25, 2005): 171–75. https://doi.org/10.1016/j.cplett.2005.05.101.Full Text
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Zheng, Jieru, Youn K. Kang, Michael J. Therien, and David N. Beratan. “Generalized Mulliken-Hush analysis of electronic coupling interactions in compressed pi-stacked porphyrin-bridge-quinone systems.” Journal of the American Chemical Society 127, no. 32 (August 2005): 11303–10. https://doi.org/10.1021/ja050984y.Full Text
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Winkler, J. R., H. B. Gray, T. R. Prytkova, I. V. Kurnikov, and D. N. Beratan. “Electron Transfer through Proteins,” May 23, 2005, 15–33. https://doi.org/10.1002/352760376X.ch2.Full Text
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Lin, Jianping, and David N. Beratan. “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, no. 15 (April 2005): 7529–34. https://doi.org/10.1021/jp045417w.Full Text
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Zuber, Gérard, Michael-Rock Goldsmith, David N. Beratan, and Peter Wipf. “Towards Raman optical activity calculations of large molecules.” Chemphyschem : A European Journal of Chemical Physics and Physical Chemistry 6, no. 4 (April 2005): 595–97. https://doi.org/10.1002/cphc.200400544.Full Text
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Skourtis, Spiros S., Ilya A. Balabin, Tsutomu Kawatsu, and David N. Beratan. “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, no. 10 (March 2005): 3552–57. https://doi.org/10.1073/pnas.0409047102.Full Text
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Galperin, M., and D. N. Beratan. “Simulation of scanning tunneling microscope images of 1,3-cyclohexadiene bound to a silicon surface.” The Journal of Physical Chemistry. B 109, no. 4 (February 2005): 1473–80. https://doi.org/10.1021/jp045783f.Full Text
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Prytkova, Tatiana R., Igor V. Kurnikov, and David N. Beratan. “Ab initio based calculations of electron-transfer rates in metalloproteins.” The Journal of Physical Chemistry. B 109, no. 4 (February 2005): 1618–25. https://doi.org/10.1021/jp0457491.Full Text
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Galperin, M., and D. N. Beratan. “Simulation of STM images of 1,4 cyclohexadiene bound to a silicon surface.” J. Phys. Chem B 109 (2005): 1473–80.Link to Item
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Lin, J., I. A. Balabin, and D. N. Beratan. “Water -mediated tunneling between proteins.” Science 310 (2005): 1311–13.Link to Item
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Perry, J. L., M. R. Goldsmith, M. A. Peterson, D. N. Beratan, G. Wozniak, F. Rüker, and J. D. Simon. “Structure of the ochratoxin a binding site within human serum albumin.” Journal of Physical Chemistry B 108, no. 43 (October 28, 2004): 16960–64. https://doi.org/10.1021/jp0480652.Full Text
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Skourtis, S. S., D. H. Waldeck, and D. N. Beratan. “Inelastic electron tunneling erases coupling-pathway interferences.” Journal of Physical Chemistry B 108, no. 40 (October 7, 2004): 15511–18. https://doi.org/10.1021/jp0485340.Full Text
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Goldsmith, M. R., N. Jayasuriya, D. N. Beratan, and P. Wipf. “Erratum: Optical rotation of noncovalent aggregates (Journal of the American Chemical Society (2003) 125 (15696-15697)).” Journal of the American Chemical Society 126, no. 30 (August 4, 2004): 9464. https://doi.org/10.1021/ja047614e.Full Text
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Liao, Jie-Lou, and David N. Beratan. “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, no. 2 (August 2004): 1369–77. https://doi.org/10.1529/biophysj.103.038653.Full Text
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Jianping, L., and D. N. Beratan. “Tunneling while pulling: The dependence of tunneling current on end-to-end distance in a flexible molecule.” Journal of Physical Chemistry A 108, no. 26 (July 1, 2004): 5655–61. https://doi.org/10.1021/jp0379502.Full Text
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Rubtsov, Igor V., Youn K. Kang, Naomi P. Redmore, Rebecca M. Allen, Jieru Zheng, David N. Beratan, and Michael J. Therien. “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, no. 16 (April 2004): 5022–23. https://doi.org/10.1021/ja030674k.Full Text
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Liang, Zhao-Xun, Igor V. Kurnikov, Judith M. Nocek, A Grant Mauk, David N. Beratan, and Brian M. Hoffman. “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, no. 9 (March 2004): 2785–98. https://doi.org/10.1021/ja038163l.Full Text
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Berlin, Y. A., I. V. Kurnikov, M. A. Ratner, A. L. Burin, and D. N. Beratan. “DNA electron transfer processes: Some theoretical notions.” Top. Curr. Chem. 237 (2004): 1–36.
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Liang, Z. X., I. V. Kurnikov, J. M. Nocek, A. G. Mauk, D. N. Beratan, and B. M. Hoffman. “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. 126 (2004): 2785–98.Link to Item
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Skourtis, S. S., D. H. Waldeck, and D. N. Beratan. “Loss of Pathway Coherence in Inelastic Bridge-mediated Electron Transfer.” J. Phys. Chem. B 108 (2004): 15511–18.Link to Item
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Goldsmith, Michael-Rock, Nilu Jayasuriya, David N. Beratan, and Peter Wipf. “Optical rotation of noncovalent aggregates.” Journal of the American Chemical Society 125, no. 51 (December 2003): 15696–97. https://doi.org/10.1021/ja0376893.Full Text
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Perry, J. L., T. Christensen, M. R. Goldsmith, E. J. Toone, D. N. Beratan, and J. D. Simon. “Binding of ochratoxin a to human serum albumin stabilized by a protein-ligand ion pair.” Journal of Physical Chemistry B 107, no. 31 (August 7, 2003): 7884–88. https://doi.org/10.1021/jp034783x.Full Text
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Perry, J. L., T. Christensen, M. R. Goldsmith, E. J. Toone, D. N. Beratan, and J. D. Simon. “A protein-ligand ion pair stabilizes the binding of Ochratoxin A to human serum albumin.” J. Phys. Chem. B. 107 (2003): 7884–88.
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Lewis, Frederick D., Jianqin Liu, Wilfried Weigel, Wolfgang Rettig, Igor V. Kurnikov, and David N. Beratan. “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, no. 20 (October 2002): 12536–41. https://doi.org/10.1073/pnas.192432899.Full Text
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Liang, Zhao-Xun, Judith M. Nocek, Kai Huang, Ryan T. Hayes, Igor V. Kurnikov, David N. Beratan, and Brian M. Hoffman. “Dynamic docking and electron transfer between Zn-myoglobin and cytochrome b(5).” Journal of the American Chemical Society 124, no. 24 (June 2002): 6849–59. https://doi.org/10.1021/ja0127032.Full Text
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Jones, M. L., I. V. Kurnikov, and D. N. Beratan. “The nature of tunneling pathway and average packing density models for protein-mediated electron transfer.” Journal of Physical Chemistry A 106, no. 10 (March 14, 2002): 2002–6. https://doi.org/10.1021/jp0133743.Full Text
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Tong, G. S. M., I. V. Kurnikov, and D. N. Beratan. “Tunneling energy effects on GC oxidation in DNA.” Journal of Physical Chemistry B 106, no. 9 (March 7, 2002): 2381–92. https://doi.org/10.1021/jp013387g.Full Text
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Kurnikov, I. V., G. S. M. Tong, M. Madrid, and D. N. Beratan. “Hole size and energetics in double helical DNA: Competition between quantum delocalization and solvation localization.” Journal of Physical Chemistry B 106, no. 1 (January 10, 2002): 7–10. https://doi.org/10.1021/jp0132329.Full Text
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Beratan, D. N., R. K. Kondru, and P. Wipf. “Optical activity: From structure - Function to structure prediction.” Acs Symposium Series 810 (January 1, 2002): 104–18. https://doi.org/10.1021/bk-2002-0810.ch008.Full Text
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Lewis, F. D., J. Liu, W. Weigel, W. Retting, I. V. Kurnikov, and D. N. Beratan. “Tunneling energy controls DNA electron transfer distance dependence.” Proc. Natl. Acad. Sci. (Usa) 99 (2002): 12536–41.Link to Item
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Specht, K. M., J. Nam, D. M. Ho, N. Berova, R. K. Kondru, D. N. Beratan, P. Wipf, R. A. Pascal, and D. Kahne. “Determining absolute configuration in flexible molecules: a case study.” Journal of the American Chemical Society 123, no. 37 (September 2001): 8961–66. https://doi.org/10.1021/ja0104406.Full Text
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Kurnikov, I. V., A. K. Charnley, and D. N. Beratan. “From ATP to electron transfer: Electrostatics and free-energy transduction in nitrogenase.” Journal of Physical Chemistry B 105, no. 23 (June 14, 2001): 5359–67. https://doi.org/10.1021/jp002540o.Full Text
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Perry, T. L., A. Dickerson, A. A. Khan, R. K. Kondru, D. N. Beratan, P. Wipf, M. Kelly, and M. T. Hamann. “New peroxylactones from the Jamaican sponge Plakinastrella onkodes, with inhibitory activity against the AIDS opportunistic parasitic infection Toxoplasma gondii.” Tetrahedron 57, no. 8 (February 18, 2001): 1483–87. https://doi.org/10.1016/S0040-4020(00)01134-0.Full Text
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Lee, M., M. J. Shephard, S. M. Risser, S. Priyadarshy, M. N. Paddon-Row, and D. N. Beratan. “The nature of tunnel splitting mediated by stacked aromatics.” Journal of Physical Chemistry A 104, no. 32 (August 17, 2000): 7593–99. https://doi.org/10.1021/jp994372+.Full Text
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Kondru, R. K., D. N. Beratan, G. K. Friestad, A. B. Smith, and P. Wipf. “Chiral action at a distance: remote substituent effects on the optical activity of calyculins A and B.” Organic Letters 2, no. 11 (June 2000): 1509–12. https://doi.org/10.1021/ol005634p.Full Text
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Ribe, S., R. K. Kondru, D. N. Beratan, and P. Wipf. “Optical rotation computation, total synthesis, and stereochemistry assignment of the marine natural product pitiamide A.” Journal of the American Chemical Society 122, no. 19 (May 17, 2000): 4608–17. https://doi.org/10.1021/ja9945313.Full Text
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Babini, E., I. Bertini, M. Borsari, F. Capozzi, C. Luchinat, X. Zhang, G. L. C. Moura, et al. “Bond-mediated electron tunneling in ruthenium-modified high-potential iron-sulfur protein [13].” Journal of the American Chemical Society 122, no. 18 (May 10, 2000): 4532–33. https://doi.org/10.1021/ja994472t.Full Text
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Liang, Z. X., J. M. Nocek, I. V. Kurnikov, D. N. Beratan, and B. M. Hoffman. “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, no. 14 (April 12, 2000): 3552–53. https://doi.org/10.1021/ja993951p.Full Text
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Skourtis, S. S., and D. N. Beratan. “Theories of structure-function relationships for bridge-mediated electron transfer reactions.” Advances in Chemical Physics 106 (December 1, 1999): 377–452.
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Kondru, R. K., C. H. T. Chen, D. P. Curran, D. N. Beratan, and P. Wipf. “Determination of the absolute configuration of 1,3,5,7-tetramethyl-1,3- dihydroindol-2-one by optical rotation computation.” Tetrahedron Asymmetry 10, no. 21 (October 29, 1999): 4143–50. https://doi.org/10.1016/S0957-4166(99)00443-7.Full Text
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Kondru, R. K., P. Wipf, and D. N. Beratan. “Structural and Conformational Dependence of Optical Rotation Angles.” Journal of Physical Chemistry A 103, no. 33 (August 19, 1999): 6603–11. https://doi.org/10.1021/jp990697e.Full Text
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Zusman, L. D., and D. N. Beratan. “Electron transfer in three-center chemical systems.” Journal of Chemical Physics 110, no. 21 (June 1, 1999): 10468–81. https://doi.org/10.1063/1.478976.Full Text
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Zusman, L. D., and D. N. Beratan. “Electron transfer in three-state systems.” J. Chem. Phys. 110 (1999): 10468–81.Link to Item
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Kondru, R. K., P. Wipf, and D. N. Beratan. “Atomic contributions to the optical rotation angle as a quantitative probe of molecular chirality.” Science (New York, N.Y.) 282, no. 5397 (December 1998): 2247–50. https://doi.org/10.1126/science.282.5397.2247.Full Text
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Roitberg, Adrian E., Marcia J. Holden, Martin P. Mayhew, Igor V. Kurnikov, David N. Beratan, and Vincent L. Vilker. “Binding and Electron Transfer between Putidaredoxin and Cytochrome P450cam. Theory and Experiments.” Journal of the American Chemical Society 120, no. 35 (September 1, 1998): 8927–32. https://doi.org/10.1021/ja9739906.Full Text
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Zusman, L. D., and D. N. Beratan. “Electron transfer in the photosynthetic reaction center: mechanistic implications of mutagenesis studies.” Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy 54A, no. 9 (August 1998): 1211–18. https://doi.org/10.1016/s1386-1425(98)00071-7.Full Text
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Kumar, K., I. V. Kurnikov, D. N. Beratan, D. H. Waldeck, and M. B. Zimmt. “Use of modern electron transfer theories to determine electronic coupling matrix elements in intramolecular systems.” Journal of Physical Chemistry A 102, no. 28 (July 9, 1998): 5529–41. https://doi.org/10.1021/jp980113t.Full Text
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Kurnikov, I. V., L. D. Zusman, M. G. Kurnikova, R. S. Farid, and D. N. Beratan. “Structural fluctuations, spin, reorganization energy, and tunneling energy control of intramolecular electron transfer: The surprising case of electron transfer in a d8-d8 bimetallic system.” Chemtracts 11, no. 5 (May 1, 1998): 359–65.
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Beratan, D., and S. Skourtis. “Electron transfer mechanisms.” Current Opinion in Chemical Biology 2, no. 2 (April 1998): 235–43. https://doi.org/10.1016/s1367-5931(98)80065-3.Full Text
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Priyadarshy, S., S. M. Risser, and D. N. Beratan. “DNA-mediated electron transfer.” Journal of Biological Inorganic Chemistry 3, no. 2 (April 1, 1998): 196–200. https://doi.org/10.1007/s007750050221.Full Text
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Kondru, R. K., P. Wipf, and D. N. Beratan. “Theory-assisted determination of absolute stereochemistry for complex natural products via computation of molar rotation angles [17].” Journal of the American Chemical Society 120, no. 9 (March 11, 1998): 2204–5. https://doi.org/10.1021/ja973690o.Full Text
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Zusman, L. D., and D. N. Beratan. “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, no. 36 (September 4, 1997): 7095–99. https://doi.org/10.1021/jp971026o.Full Text
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Kurnikov, I. V., L. D. Zusman, M. G. Kurnikova, R. S. Farid, and D. N. Beratan. “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, no. 24 (June 18, 1997): 5690–5700. https://doi.org/10.1021/ja970309r.Full Text
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Zusman, L. D., and D. N. Beratan. “Three-state model for two-electron transfer reactions.” Journal of Physical Chemistry A 101, no. 22 (May 29, 1997): 4136–41. https://doi.org/10.1021/jp970123e.Full Text
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Skourtis, S. S., and D. N. Beratan. “Electron transfer contact maps.” Journal of Physical Chemistry B 101, no. 7 (February 13, 1997): 1215–34. https://doi.org/10.1021/jp9619245.Full Text
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Skourtis, S. S., and D. N. Beratan. “High and low resolution theories of protein electron transfer.” Journal of Biological Inorganic Chemistry 2, no. 3 (January 1, 1997): 378–86. https://doi.org/10.1007/s007750050147.Full Text
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Beratan, D. N., S. Priyadarshy, and S. M. Risser. “DNA: wire or insulator?” Chemistry and Biology 4 (1997): 3–8.Link to Item
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Kondru, R. K., S. Lim, P. Wipf, and D. N. Beratan. “Synthetic and model computational studies of optical angle additivity for interacting chiral centers: A reinvestigation of van't Hoff's principle.” Chirality 9 (1997): 468–77.Link to Item
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Kondru, R. K., S. Lim, P. Wipf, and D. N. Beratan. “Synthetic and model computational studies of molar rotation additivity for interacting chiral centers: a reinvestigation of van't Hoff's principle.” Chirality 9, no. 5–6 (January 1997): 469–77. https://doi.org/10.1002/(sici)1520-636x(1997)9:5/6<469::aid-chir13>3.0.co;2-m.Full Text
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Wolfgang, J., S. M. Risser, S. Priyadarshy, and D. N. Beratan. “Secondary structure conformations and long range electronic interactions in oligopeptides.” J. Phys. Chem. B. 101 (1997): 2987–91.Link to Item
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Nocek, Judith M., Jian S. Zhou, Sarah De Forest, Satyam Priyadarshy, David N. Beratan, José N. Onuchic, and Brian M. Hoffman. “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, no. 7 (November 1996): 2459–90. https://doi.org/10.1021/cr9500444.Full Text
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Priyadarshy, S., S. M. Risser, and D. N. Beratan. “DNA is not a molecular wire: Protein-like electron-transfer predicted for an extended π-electron system.” Journal of Physical Chemistry 100, no. 44 (October 31, 1996): 17678–82. https://doi.org/10.1021/jp961731h.Full Text
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Kuhn, C., and D. N. Beratan. “Inverse strategies for molecular design.” Journal of Physical Chemistry 100, no. 25 (June 20, 1996): 10595–99. https://doi.org/10.1021/jp960518i.Full Text
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Priyadarshy, S., S. S. Skourtis, S. M. Risser, and D. N. Beratan. “Bridge-mediated electronic interactions: Differences between Hamiltonian and Green function partitioning in a non-orthogonal basis.” Journal of Chemical Physics 104, no. 23 (June 15, 1996): 9473–81. https://doi.org/10.1063/1.471690.Full Text
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Skourtis, S. S., J. N. Onuchic, and D. N. Beratan. “A method to analyze multi-pathway effects on protein mediated donor-acceptor coupling interactions.” Inorganica Chimica Acta 243, no. 1–2 (February 29, 1996): 167–75. https://doi.org/10.1016/0020-1693(96)04904-3.Full Text
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Priyadarshy, S., M. J. Therien, and D. N. Beratan. “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, no. 6 (February 14, 1996): 1504–10. https://doi.org/10.1021/ja952690q.Full Text
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Kurnikov, I. V., and D. N. Beratan. “Ab initio based effective Hamiltonians for long-range electron transfer: Hartree-Fock analysis.” Journal of Chemical Physics 105, no. 21 (January 1, 1996): 9561–73. https://doi.org/10.1063/1.472788.Full Text
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Zusman, L. D., and D. N. Beratan. “Two-electron transfer reactions in polar solvents.” Journal of Chemical Physics 105, no. 1 (January 1, 1996): 165–76. https://doi.org/10.1063/1.471862.Full Text
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Priyadarshy, S., S. M. Risser, and D. N. Beratan. “DNA double helix mediated long range electron transfer.” Int. J. Quantum Chem. Quantun Biol. Symp. 60 (1996): 65–71.
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Aquino, A. J. A., P. Beroza, D. N. Beratan, and J. N. Onuchic. “Docking and electron transfer between cytochrome c2 and the photosynthetic reaction center.” Chemical Physics 197, no. 3 (August 15, 1995): 277–88. https://doi.org/10.1016/0301-0104(95)00099-A.Full Text
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Curry, W. B., M. D. Grabe, I. V. Kurnikov, S. S. Skourtis, D. N. Beratan, J. J. Regan, A. J. Aquino, P. Beroza, and J. N. Onuchic. “Pathways, pathway tubes, pathway docking, and propagators in electron transfer proteins.” Journal of Bioenergetics and Biomembranes 27, no. 3 (June 1995): 285–93. https://doi.org/10.1007/bf02110098.Full Text
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Risser, S. M., and D. N. Beratan. “What is the anharmonicity of a molecule's electronic wave function?” Journal of Physical Chemistry 99, no. 7 (January 1, 1995): 1935–42. https://doi.org/10.1021/j100007a024.Full Text
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Skourtis, S. S., D. N. Beratan, and J. N. Onuchic. “The two-state reduction for electron and hole transfer in bridge-mediated electron-transfer reactions.” Chemical Physics 176, no. 2–3 (October 15, 1993): 501–20. https://doi.org/10.1016/0301-0104(93)80258-B.Full Text
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Risser, S. M., D. N. Beratan, and S. R. Marder. “Structure-Function Relationships for β, the First Molecular Hyperpolarizability.” Journal of the American Chemical Society 115, no. 17 (August 1, 1993): 7719–28. https://doi.org/10.1021/ja00070a016.Full Text
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Waldeck, D. H., and D. N. Beratan. “Molecular electronics: observation of molecular rectification.” Science (New York, N.Y.) 261, no. 5121 (July 1993): 576–77. https://doi.org/10.1126/science.261.5121.576.Full Text
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Risser, S. M., D. N. Beratan, and T. J. Meade. “Electron Transfer in DNA: Predictions of Exponential Growth and Decay of Coupling with Donor-Acceptor Distance.” Journal of the American Chemical Society 115, no. 6 (March 1, 1993): 2508–10. https://doi.org/10.1021/ja00059a057.Full Text
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Regan, J. J., S. M. Risser, D. N. Beratan, and J. N. Onuchic. “Protein electron transport: Single versus multiple pathways.” Journal of Physical Chemistry 97, no. 50 (January 1, 1993): 13083–88. https://doi.org/10.1021/j100152a009.Full Text
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Risser, S. M., D. N. Beratan, and J. N. Onuchic. “Electronic coupling in starburst dendrimers.” J. Phys. Chem. 97 (1993): 4523–27.Link to Item
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Risser, S. M., D. N. Beratan, and J. N. Onuchic. “Electronic coupling in starburst dendrimers: Connectivity, disorder, and finite size effects in macromolecular Bethe lattices.” Journal of Physical Chemistry 97, no. 17 (January 1, 1993): 4523–27. https://doi.org/10.1021/j100119a045.Full Text
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Beratan, D. N., J. N. Onuchic, J. R. Winkler, and H. B. Gray. “Electron-tunneling pathways in proteins.” Science (New York, N.Y.) 258, no. 5089 (December 1992): 1740–41. https://doi.org/10.1126/science.1334572.Full Text
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Betts, J. N., D. N. Beratan, and J. N. Onuchic. “Mapping Electron Tunneling Pathways: An Algorithm that Finds the “Minimum Length”/Maximum Coupling Pathway between Electron Donors and Acceptors in Proteins.” Journal of the American Chemical Society 114, no. 11 (May 1, 1992): 4043–46. https://doi.org/10.1021/ja00037a004.Full Text
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Beratan, D. N., J. N. Betts, and J. N. Onuchic. “Tunneling pathway and redox-state-dependent electronic couplings at nearly fixed distance in electron-transfer proteins.” Journal of Physical Chemistry 96, no. 7 (January 1, 1992): 2852–55. https://doi.org/10.1021/j100186a014.Full Text
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Onuchic, J. N., D. N. Beratan, J. R. Winkler, and H. B. Gray. “Pathway analysis of protein electron-transfer reactions.” Annual Review of Biophysics and Biomolecular Structure 21 (January 1992): 349–77. https://doi.org/10.1146/annurev.bb.21.060192.002025.Full Text
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Marder, S. R., L. T. A. Cheng, B. G. Tiemann, and D. N. Beratan. “Structure/property relationships for molecular second-order nonlinear optics (Invited Paper).” Proceedings of Spie the International Society for Optical Engineering 1560 (December 1, 1991): 86–97.
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Beratan, D. N., J. N. Betts, and J. N. Onuchic. “Protein electron transfer rates set by the bridging secondary and tertiary structure.” Science (New York, N.Y.) 252, no. 5010 (May 1991): 1285–88. https://doi.org/10.1126/science.1656523.Full Text
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Marder, S. R., D. N. Beratan, and L. T. Cheng. “Approaches for optimizing the first electronic hyperpolarizability of conjugated organic molecules.” Science (New York, N.Y.) 252, no. 5002 (April 1991): 103–6. https://doi.org/10.1126/science.252.5002.103.Full Text
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BERATAN, D. N., and J. N. ONUCHIC. “ELECTRON-TRANSFER - FROM MODEL COMPOUNDS TO PROTEINS.” Advances in Chemistry Series, no. 228 (January 1, 1991): 71–90.Link to Item
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Onuchic, J. N., P. C. P. De Andrade, and D. N. Beratan. “Electron tunneling pathways in proteins: A method to compute tunneling matrix elements in very large systems.” The Journal of Chemical Physics 95, no. 2 (January 1, 1991): 1131–38. https://doi.org/10.1063/1.461142.Full Text
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BERATAN, D. N. “ELECTRONIC HYPERPOLARIZABILITY AND CHEMICAL-STRUCTURE.” Acs Symposium Series 455 (1991): 89–102.Link to Item
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Beratan, D. N. “Strategies for the 'molecular engineering' of chemical, electronic, and optical devices.” Proceedings of the Intersociety Energy Conversion Engineering Conference 3 (December 1, 1990): 519–20.
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Onuchic, J. N., and D. Beratan. “Tunneling pathways in proteins: From biology to molecular electronics.” Proceedings of the Annual Conference on Engineering in Medicine and Biology, no. pt 4 (December 1, 1990): 1764–65.
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Beratan, D. N. “Controlled Electron Transfer for Molecular Electronics.” Molecular Crystals and Liquid Crystals Incorporating Nonlinear Optics 190, no. 1 (October 1990): 85–94. https://doi.org/10.1080/00268949008047835.Full Text
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Beratan, D. N., J. Nelson Onuchic, J. N. Betts, B. E. Bowler, and H. B. Gray. “Electron-Tunneling Pathways in Ruthenated Proteins.” Journal of the American Chemical Society 112, no. 22 (January 1, 1990): 7915–21. https://doi.org/10.1021/ja00178a011.Full Text
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Onuchic, J. N., and D. N. Beratan. “A predictive theoretical model for electron tunneling pathways in proteins.” The Journal of Chemical Physics 92, no. 1 (January 1, 1990): 722–33. https://doi.org/10.1063/1.458426.Full Text
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Beratan, D. N., J. J. Hopfield, and J. N. Onuchic. “Ultrasmall memories based on electron transfer reactions.” Annual International Conference of the Ieee Engineering in Medicine and Biology Proceedings 11 pt 4 (December 1, 1989): 1322.
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Beratan, D. N., and J. N. Onuchic. “Electron tunneling pathways in proteins: influences on the transfer rate.” Photosynthesis Research 22, no. 3 (December 1989): 173–86. https://doi.org/10.1007/bf00048296.Full Text
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Beratan, D. N., M. A. Lee, D. W. Allender, and S. Risser. “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 (July 25, 1989): 101–7. https://doi.org/10.1117/12.976406.Full Text
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Beratan, D. N. “Influence of gap states on the nonresonant second hyperpolarizabilities of conjugated organic polymers.” Journal of Physical Chemistry 93, no. 10 (January 1, 1989): 3915–20. https://doi.org/10.1021/j100347a012.Full Text
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Hopfield, J. J., J. N. Onuchic, and D. N. Beratan. “Electronic shift register memory based on molecular electron-transfer reactions.” Journal of Physical Chemistry 93, no. 17 (January 1, 1989): 6350–57. https://doi.org/10.1021/j100354a017.Full Text
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Beratan, D. N., J. N. Onuchic, and J. J. Hopfield. “Information storage at the molecular level: the design of a molecular shift register memory.” Journal of the British Interplanetary Society 42 (1989): 468–73.
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Hopfield, J. J., J. N. Onuchic, and D. N. Beratan. “A molecular shift register based on electron transfer.” Science (New York, N.Y.) 241, no. 4867 (August 1988): 817–20. https://doi.org/10.1126/science.241.4867.817.Full Text
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Beratan, D. N., and J. N. Onuchic. “Adiabaticlty and nonadiabaticity in bimolecular outer-sphere charge transfer reactions.” The Journal of Chemical Physics 89, no. 10 (January 1, 1988): 6195–6203. https://doi.org/10.1063/1.455436.Full Text
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Cowan, J. A., R. K. Upmacis, D. N. Beratan, J. N. Onuchic, and H. B. Gray. “Long-range electron transfer in myoglobin.” Annals of the New York Academy of Sciences 550 (January 1988): 68–84. https://doi.org/10.1111/j.1749-6632.1988.tb35324.x.Full Text
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Onuchic, J. N., and D. N. Beratan. “Adiabaticity criteria for outer-sphere bimolecular electron-transfer reactions.” Journal of Physical Chemistry 92, no. 17 (January 1, 1988): 4817–20. https://doi.org/10.1021/j100328a001.Full Text
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Perry, J. W., A. E. Stiegman, S. R. Marder, D. R. Coulter, D. N. Beratan, D. E. Brinza, F. L. Klavetter, and R. H. Grubbs. “Second and third order nonlinear optical properties of conjugated molecules and polymers.” Proceedings of Spie the Society of Photo Optical Instrumentation Engineers 971 (1988): 17–24.
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Onuchic, J. N., and D. N. Beratan. “Molecular Bridge Effects on Distant Charge Tunneling.” Journal of the American Chemical Society 109, no. 22 (October 1, 1987): 6771–78. https://doi.org/10.1021/ja00256a035.Full Text
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Beratan, D. N., J. N. Onuchic, and J. J. Hopfield. “Electron tunneling through covalent and noncovalent pathways in proteins.” The Journal of Chemical Physics 86, no. 8 (January 1, 1987): 4488–98. https://doi.org/10.1063/1.452723.Full Text
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Beratan, D. N., J. N. Onuchic, and J. W. Perry. “Nonlinear susceptibilities of finite conjugated organic polymers.” Journal of Physical Chemistry 91, no. 11 (January 1, 1987): 2696–98. https://doi.org/10.1021/j100295a009.Full Text
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Beratan, D. N. “Electron Tunneling through Rigid Molecular Bridges: Bicyclo[2.2.2]octane.” Journal of the American Chemical Society 108, no. 15 (January 1, 1986): 4321–26. https://doi.org/10.1021/ja00275a014.Full Text
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Onuchic, J. N., D. N. Beratan, and J. J. Hopfield. “Some aspects of electron-transfer reaction dynamics.” Journal of Physical Chemistry 90, no. 16 (January 1, 1986): 3707–21. https://doi.org/10.1021/j100407a045.Full Text
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Beratan, D. N., J. N. Onuchic, and J. J. Hopfield. “Limiting forms of the tunneling matrix element in the long distance bridge mediated electron transfer problem.” The Journal of Chemical Physics 83, no. 10 (January 1, 1985): 5325–29. https://doi.org/10.1063/1.449694.Full Text
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Beratan, D. N., and J. J. Hopfield. “Calculation of Electron Tunneling Matrix Elements in Rigid Systems: Mixed-Valence Dithiaspirocyclobutane Molecules.” Journal of the American Chemical Society 106, no. 6 (March 1, 1984): 1584–94. https://doi.org/10.1021/ja00318a008.Full Text
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Beratan, D. N., and J. J. Hopfield. “Failure of the Born-Oppenheimer and Franck-Condon approximations for long distance electron transfer rate calculations.” The Journal of Chemical Physics 81, no. 12 (January 1, 1984): 5753–59. https://doi.org/10.1063/1.447627.Full Text
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Luken, W. L., and D. N. Beratan. “Localized orbitals and the Fermi hole.” Theoretica Chimica Acta 61, no. 3 (May 1, 1982): 265–81. https://doi.org/10.1007/BF00550971.Full Text
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Book Sections
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Skourtis, S. S., and D. N. Beratan. “Single-and Multi-Electron Transfer Processes.” In Electron Transfer in Chemistry, 1:109–25, 2008. https://doi.org/10.1002/9783527618248.ch3.Full Text
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Conference Papers
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Beratan, D. N. “Molecular control of electron transfer events within and between biomolecules.” In Molecular Electronics: Bio Sensors and Bio Computers, edited by L. Barsanti, V. Evangelista, P. Gualtieri, V. Passarelli, and S. Vestri, 96:227–36. SPRINGER, 2003.Link to Item
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Casimiro, D. R., D. N. Beratan, J. N. Onuchic, J. R. Winkler, and H. B. Gray. “Donor-acceptor electronic coupling in ruthenium-modified heme proteins.” In Mechanistic Bioinorganic Chemistry, edited by H. H. Thorp and V. L. Pecoraro, 246:471–85. AMER CHEMICAL SOC, 1995.Link to Item
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BERATAN, D. N., and J. N. ONUCHIC. “STRUCTURAL CONTROL OF ELECTRON-TRANSFER IN PROTEINS.” In Molecular Basis of Oxidative Damage by Leukocytes, edited by A. J. Jesaitis and E. A. Dratz, 57–67. CRC PRESS INC, 1992.Link to Item
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MARDER, S. R., L. T. CHENG, and D. N. BERATAN. “STRUCTURE PROPERTY RELATIONSHIPS FOR MOLECULAR 2ND-ORDER NONLINEAR OPTICS.” In Molecular Electronics Science and Technology, edited by A. AVIRAM, 262:252–64. AIP PRESS, 1992.Link to Item
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REGAN, J. J., J. N. BETTS, D. N. BERATAN, and J. N. ONUCHIC. “FINDING ELECTRON-TRANSFER PATHWAYS.” In Princeton Lectures on Biophysics, edited by W. Bialek, 175–95. WORLD SCIENTIFIC PUBL CO PTE LTD, 1992.Link to Item
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MARDER, S. R., D. N. BERATAN, B. G. TIEMANN, L. T. CHENG, and W. TAM. “STRUCTURE PROPERTY RELATIONSHIPS FOR ORGANIC AND ORGANOMETALLIC MATERIALS WITH 2ND-ORDER OPTICAL NONLINEARITIES.” In Organic Materials for Non Linear Optics Ii, edited by R. A. HANN and D. BLOOR, 91:165–75. ROYAL SOC CHEMISTRY, 1991.Link to Item
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