Recent Publications

• Ghost transmission: How large basis sets can make electron transport calculations worse, Herrmann, C.; Solomon, G. C.; Subotnik, J. E.; Mujica, V.; Ratner, M. A., Journal of Chemical Physics 2010, 132, (2).



• Control by decoherence: weak field control of an excited state objective, Katz, G.; Ratner, M. A.; Kosloff, R., New Journal of Physics 2010, 12.



• Toward Designed Singlet Fission: Electronic States and Photophysics of 1,3-Diphenylisobenzofuran, Schwerin, A. F.; Johnson, J. C.; Smith, M. B.; Sreearunothai, P.; Popovic, D.; Cerny, J.; Havlas, Z.; Paci, I.; Akdag, A.; MacLeod, M. K.; Chen, X. D.; David, D. E.; Ratner, M. A.; Miller, J. R.; Nozik, A. J.; Michl, J., Journal of Physical Chemistry A 2010, 114, (3), 1457-1473.



• Photoinduced electron transfer from rail to rung within a self-assembled oligomeric porphyrin ladder, She, C. X.; Lee, S. J.; McGarrah, J. E.; Vura-Weis, J.; Wasielewski, M. R.; Chen, H. N.; Schatz, G. C.; Ratner, M. A.; Hupp, J. T., Chemical Communications 2010, 46, (4), 547-549.



• Langmuir monolayers with internal dipoles: Understanding phase behavior using Monte Carlo simulations, George, C. B.; Ratner, M. A.; Szleifer, I., Journal of Chemical Physics 2010, 132, (1).



• Time-Resolved EPR Spectra of Spin-Correlated Radical Pairs: Spectral and Kinetic Modulation Resulting from Electron-Nuclear Hyperfine Interactions, Mi, Q. X.; Ratner, M. A.; Wasielewski, M. R., Journal of Physical Chemistry A 2010, 114, (1), 162-171.

• Chemical Fabrication of Heterometallic Nanogaps for Molecular Transport Junctions, Chen, X. D.; Yeganeh, S.; Qin, L. D.; Li, S. Z.; Xue, C.; Braunschweig, A. B.; Schatz, G. C.; Ratner, M. A.; Mirkin, C. A., Nano Letters 2009,9, (12), 3974-3979.



• Interfering pathways in benzene: An analytical treatment, Hansen, T.; Solomon, G. C.; Andrews, D. Q.; Ratner, M. A., Journal of Chemical Physics 2009, 131, (19).



• Effect of GC Base Pairs on Charge Transfer through DNA Hairpins: The Importance of Electrostatic Interactions, Grozema, F. C.; Tonzani, S.; Berlin, Y. A.; Schatz, G. C.; Siebbeles, L. D. A.; Ratner, M. A., Journal of the American Chemical Society 2009, 131, (40), 14204-+



• Practical efficiency limits in organic photovoltaic cells: Functional dependence of fill factor and external quantum efficiency, Servaites, J. D.; Ratner, M. A.; Marks, T. J., Applied Physics Letters 2009, 95, (16).



• Highly Conductive Bilayer Transparent Conducting Oxide Thin Films for Large-Area Organic Photovoltaic Cells, Liu, J.; Hains, A. W.; Servaites, J. D.; Ratner, M. A.; Marks, T. J., Chemistry of Materials 2009, 21, (21), 5258-5263.



• Protein Binding and the Electronic Properties of Iron(II) Complexes: An Electrochemical and Optical Investigation of Outer Sphere Effects, Barker, K. D.; Eckermann, A. L.; Sazinsky, M. H.; Hartings, M. R.; Abajian, C.; Georganopoulou, D.; Ratner, M. A.; Rosenzweig, A. C.; Meade, T. J., Bioconjugate Chemistry 2009, 20, (10), 1930-1939.



• Single-molecule pulling and the folding of donor-acceptor oligorotaxanes: Phenomenology and interpretation, Franco, I.; Schatz, G. C.; Ratner, Journal of Chemical Physics 2009, 131, (12).



• A fast method for solving both the time-dependent Schroumldinger equation in angular coordinates and its associated "m-mixing" problem, Reuter, M. G.; Ratner, M. A.; Seideman, T., Journal of Chemical Physics 2009, 131, (9).



• Self-Assembly from the Gas-Phase: Design and Implementation of Small-Molecule Chromophore Precursors with Large Nonlinear Optical Responses, Frattarelli, D.; Schiavo, M.; Facchetti, A.; Ratner, M. A.; Marks, T. J., American Chemical Society 2009, 131, (35), 12595-12612.



• Structure-Performance Correlations in Vapor Phase Deposited Self-Assembled Nanodielectrics for Organic Field-Effect Transistors, DiBenedetto, S. A.; Frattarelli, D. L.; Facchetti, A.; Ratner, M. A.; Marks, T. J., Journal of the American Chemical Society 2009, 131, (31), 11080-11090.



• Chiral electron transport: Scattering through helical potentials, Yeganeh, S.; Ratner, M. A.; Medina, E.; Mujica, V., Journal of Chemical Physics 2009, 131, (1), 014707.



• Carborane-Based Pincers: Synthesis and Structure of SeBSe and SBS Pd(II) Complexes, Spokoyny, A. M.; Reuter, M. G.; Stern, C. L.; Ratner, M. A.; Seideman, T.; Mirkin, C. A., Journal of the American Chemical Society 2009, 131, (27), 9482-+.



• Spectroscopic Tracking of Molecular Transport Junctions Generated by Using Click Chemistry, Chen, X. D.; Braunschweig, A. B.; Wiester, M. J.; Yeganeh, S.; Ratner, M. A.; Mirkin, C. A., Angewandte Chemie-International Edition 2009, 48, (28), 5178-5181.



• Thiophene-Diazine Molecular Semiconductors: Synthesis, Structural, Electrochemical, Optical, and Electronic Structural Properties; Implementation in Organic Field-Effect Transistors, Ortiz, R. P.; Casado, J.; Hernandez, V.; Navarrete, J. T. L.; Letizia, J. A.; Ratner, M. A.; Facchetti, A.; Marks, T. J., Chemistry-a European Journal 2009, 15, (20), 5023-5039.



• Charge Conduction and Breakdown Mechanisms in Self-Assembled Nanodielectrics, DiBenedetto, S. A.; Facchetti, A.; Ratner, M. A.; Marks, T. J., Journal of the American Chemical Society 2009, 131, (20), 7158-7168.



• Transport in State Space: Voltage-Dependent Conductance Calculations of Benzene-1,4-dithiol, Yeganeh, S.; Ratner, M. A.; Galperin, M.; Nitzan, A., Nano Letters 2009, 9, (5), 1770-1774.



• Molecular Self-Assembled Monolayers and Multilayers for Organic and Unconventional Inorganic Thin-Film Transistor Applications, DiBenedetto, S. A.; Facchetti, A.; Ratner, M. A.; Marks, T. J., Advanced Materials 2009, 21, (14-15), 1407-1433.



• Nonequilibrium steady state transport via the reduced density matrix operator, Subotnik, J. E.; Hansen, T.; Ratner, M. A.; Nitzan, A., Journal of Chemical Physics 2009, 130, (14).



• Raman scattering in current-carrying molecular junctions, Galperin, M.; Ratner, M. A.; Nitzan, A., Journal of Chemical Physics 2009, 130, (14).



• Coarse-Grained Molecular Dynamics Study of Cyclic Peptide Nanotube Insertion into a Lipid Bilayer, Hwang, H.; Schatz, G. C.; Ratner, M. A., Journal of Physical Chemistry A 2009, 113, (16), 4780-4787.



• Strong Conductance Variation in Conformationally Constrained Oligosilane Tunnel Junctions, George, C. B.; Ratner, M. A.; Lambert, J. B., Journal of Physical Chemistry A 2009, 113, (16), 3876-3880.



• Molecular Transport Junctions with Semiconductor Electrodes: Analytical Forms for One-Dimensional Self-Energies, Reuter, M. G.; Hansen, T.; Seideman, T.; Ratner, M. A., Journal of Physical Chemistry A 2009, 113, (16), 4665-4676.



• Ultrafast Intersystem Crossing and Spin Dynamics of Photoexcited Perylene-3,4:9,10-bis(dicarboximide) Covalently Linked to a Nitroxide Radical at Fixed Distances, Giacobbe, E. M.; Mi, Q. X.; Colvin, M. T.; Cohen, B.; Ramanan, C.; Scott, A. M.; Yeganeh, S.; Marks, T. J.; Ratner, M. A.; Wasielewski, M. R., Journal of the American Chemical Society 2009, 131, (10), 3700-3712.



• Electron Transport through Conjugated Molecules: When the pi System Only Tells Part of the Story, Solomon, G. C.; Andrews, D. Q.; Van Duyne, R. R.; Ratner, M. A., Chemphyschem 2009, 10, (1), 257-264.



• Raman Scattering from Nonequilibrium Molecular Conduction Junctions, Galperin, M.; Ratner, M. A.; Nitzan, A., Nano Letters 2009, 9, (2), 758-762.



• Enhanced Intersystem Crossing in Three-Spin Systems: A Perturbation Theory Treatment, Yeganeh, S.; Wasielewski, M. R.; Ratner, M. A., Journal of the American Chemical Society 2009, 131, (6), 2268-2273.



• Tunnel Currents across Silane Diamines/Dithiols and Alkane Diamines/Dithiols: A Comparative Computational Study, McDermott, S.; George, C. B.; Fagas, G.; Greer, J. C.; Ratner, M. A., Journal of Physical Chemistry C 2009, 113, (2), 744-750.

• Twisted pi-electron system electrooptic chromophores. structural and electronic consequences of relaxing twist-inducing nonbonded repulsions, Wang, Y. L.; Frattarelli, D. L.; Facchetti, A.; Cariati, E.; Tordin, E.; Ugo, R.; Zuccaccia, C.; Macchioni, A.; Wegener, S. L.; Stern, C. L.; Ratner, M. A.; Marks, T. J, Journal of Physical Chemistry C 2008, 112, (21), 8005-8015



• Phase diagram for assembly of biologically-active peptide amphiphiles, Tsonchev, S.; Niece, K. L.; Schatz, G. C.; Ratner, M. A.; Stupp, S. I., Journal of Physical Chemistry B 2008, 112, (2), 441-447.



• Constructing diabatic states from adiabatic states: Extending generalized Mulliken-Hush to multiple charge centers with Boys localization, Subotnik, J. E.; Yeganeh, S.; Cave, R. J.; Ratner, M. A., Journal of Chemical Physics 2008, 129, (24).



• When things are not as they seem: Quantum interference turns molecular electron transfer "Rules" upside down, Solomon, G. C.; Andrews, D. Q.; Van Duyne, R. P.; Ratner, M. A., Journal of the American Chemical Society 2008, 130, (25), 7788-+.



• Understanding quantum interference in coherent molecular conduction, Solomon, G. C.; Andrews, D. Q.; Hansen, T.; Goldsmith, R. H.; Wasielewski, M. R.; Van Duyne, R. P.; Ratner, M. A, Journal of Chemical Physics 2008, 129, (5).



• Quantum Interference in Acyclic Systems: Conductance of Cross-Conjugated Molecules, Solomon, G. C.; Andrews, D. Q.; Goldsmith, R. H.; Hansen, T.; Wasielewski, M. R.; Van Duyne, R. P.; Ratner, M. A., Journal of the American Chemical Society 2008, 130, (51), 17301-17308.



• Vibrational excitations in weakly coupled single-molecule junctions: A computational analysis, Seldenthuis, J. S.; van der Zant, H. S. J.; Ratner, M. A.; Thijssen, J. M., Acs Nano 2008, 2, (7), 1445-1451.



• Experimental and theoretical identification of valence energy levels and interface dipole trends for a family of (oligo)phenylene-ethynylenethiols adsorbed on gold, Risko, C.; Zangmeister, C. D.; Yao, Y.; Marks, T. J.; Tour, J. M.; Ratner, M. A.; van Zee, R. D., Journal of Physical Chemistry C 2008, 112, (34), 13215-13225.



• Synthesis, characterization, and transistor response of semiconducting silole polymers with substantial hole mobility and air stability. Experiment and theory, Lu, G.; Usta, H.; Risko, C.; Wang, L.; Facchetti, A.; Ratner, M. A.; Marks, T. J., Journal of the American Chemical Society 2008, 130, (24), 7670-7685.



• n-channel polymers by design: Optimizing the interplay of solubilizing substituents, crystal packing, and field-effect transistor characteristics in polymeric bithiophene-imide semiconductors, Letizia, J. A.; Salata, M. R.; Tribout, C. M.; Facchetti, A.; Ratner, M. A.; Marks, T. J., Journal of the American Chemical Society 2008, 130, (30), 9679-9694.



• Modeling electron and hole transport in fluoroarene-oligothiopene semiconductors: Investigation of geometric and electronic structure properties, Koh, S. E.; Risko, C.; da Silva, D. A.; Kwon, O.; Facchetti, A.; Bredas, J. L.; Marks, T. J.; Ratner, M. A., Advanced Functional Materials 2008, 18, (2), 332-340.



• Stochastic surrogate Hamiltonian, Katz, G.; Gelman, D.; Ratner, M. A.; Kosloff, R., Journal of Chemical Physics 2008, 129, (3).



• Cotunneling Model for Current-induced Events in Molecular Wires, Hansen, T.; Mujica, V.; Ratner, M. A., Nano Letters 2008, 8, (10), 3525-3531.



• Effect of structural dynamics on charge transfer in DNA hairpins, Grozema, F. C.; Tonzani, S.; Berlin, Y. A.; Schatz, G. C.; Siebbeles, L. D. A.; Ratner, M, Journal of the American Chemical Society 2008, 130, (15), 5157-5166.



• Unexpectedly similar charge transfer rates through benzo-annulated bicyclo[2.2.2]octanes, Goldsmith, R. H.; Vura-Weis, J.; Scott, A. M.; Borkar, S.; Sen, A.; Ratner, M. A.; Wasielewski, M. R., Journal of the American Chemical Society 2008, 130, (24), 7659-7669.



• Challenges in distinguishing superexchange and hopping mechanisms of intramolecular charge transfer through fluorene ligomers, Goldsmith, R. H.; DeLeon, O.; Wilson, T. M.; Finkelstein-Shapiro, D.; Ratner, M. A.; Wasielewski, M. R., Journal of Physical Chemistry A 2008, 112, (19), 4410-4414.



• Nuclear coupling and polarization in molecular transport junctions: Beyond tunneling to function, Galperin, M.; Ratner, M. A.; Nitzan, A.; Troisi, A., Science 2008, 319, (5866), 1056-1060.



• Inelastic transport in the Coulomb blockade regime within a nonequilibrium atomic limit, Galperin, M.; Nitzan, A.; Ratner, M. A., Physical Review B 2008, 78, (12).



• The non-linear response of molecular junctions: the polaron model revisited, Galperin, M.; Nitzan, A.; Ratner, M. A., Journal of Physics-Condensed Matter 2008, 20, (37).



• Inelastic effects in molecular junction transport: scattering and self-consistent calculations for the Seebeck coefficient, Galperin, M.; Nitzan, A.; Ratner, M. A., Molecular Physics 2008, 106, (2-4), 397-404.



• Vapor phase self-assembly of molecular gate dielectrics for thin film transistors, DiBenedetto, S. A.; Frattarelli, D.; Ratner, M. A.; Facchetti, A.; Marks, T. J., Journal of the American Chemical Society 2008, 130, (24), 7528-+



• Intersystem crossing mediated by photoinduced intramolecular charge transfer: Julolidine-anthracene molecules with perpendicular pi systems, Dance, Z. E. X.; Mickley, S. M.; Wilson, T. M.; Ricks, A. B.; Scott, A. M.; Ratner, M. A.; Wasielewski, M. R, Journal of Physical Chemistry A 2008, 112, (18), 4194-4201.



• Direct observation of the preference of hole transfer over electron transfer for radical ion pair recombination in donor-bridge-acceptor molecules, Dance, Z. E. X.; Ahrens, M. J.; Vega, A. M.; Ricks, A. B.; McCamant, D. W.; Ratner, M. A.; Wasielewski, M. R., Journal of the American Chemical Society 2008, 130, (3), 830-+.



• Nonlinear response properties of ultralarge hyperpolarizability twisted pi-system donor-acceptor chromophores. Dramatic environmental effects on response, Brown, E. C.; Marks, T. J.; Ratner, M. A., Journal of Physical Chemistry B 2008, 112, (1), 44-50.



• Charge transfer in donor-bridge-acceptor systems: static disorder, dynamic fluctuations, and complex kinetics, Berlin, Y. A.; Grozema, F. C.; Siebbeles, L. D. A.; Ratner, M. A., Journal of Physical Chemistry C 2008, 112, (29), 10988-11000.



• Geometric and chelation influences on the electronic structure and optical properties of tetra(carboxylic acid)phenyleneethynylene dyes, Berlin, A.; Risko, C.; Ratner, M. A, Journal of Physical Chemistry A 2008, 112, (18), 4202-4208



• Stochastic modulation in molecular electronic transport junctions: Molecular dynamics coupled with charge transport calculations, Andrews, D. Q.; Van Duyne, R. P.; Ratner, M. A., Nano Letters 2008, 8, (4), 1120-1126



• Single Molecule Electronics: Increasing Dynamic Range and Switching Speed Using Cross-Conjugated Species, Andrews, D. Q.; Solomon, G. C.; Van Duyne, R. P.; Ratner, M. A., Journal of the American Chemical Society 2008, 130, (51), 17309-17319.



• Quantum Interference: The Structural Dependence of Electron Transmission through Model Systems and Cross-Conjugated Molecules, Andrews, D. Q.; Solomon, G. C.; Goldsmith, R. H.; Hansen, T.; Wasielewski, M. R.; Van Duyne, R. P.; Ratner, M. A, Journal of Physical Chemistry C 2008, 112, (43), 16991-16998.
  
  

• Variable-range charge hopping in DNA, Berlin, Y. A.; Ratner, M. A., Charge Migration in DNA: Perspectives from Physics, Chemistry, and Biology 2007, 45-61.



• Controlling electron transfer dynamics in donor-bridge-acceptor molecules by increasing unpaired spin density on the bridge, Chernick, E. T.; Mi, Q. X.; Vega, A. M.; Lockard, J. V.; Ratner, M. A.; Wasielewski, M. R., Journal of Physical Chemistry B 2007, 111, (24), 6728-6737.



• Charge transport in conjugated aromatic molecular junctions: Molecular conjugation and molecule-electrode coupling, Cohen, R.; Stokbro, K.; Martin, J. M. L.; Ratner, M. A., Journal of Physical Chemistry C 2007, 111, (40), 14893-14902.



• Local field controlled switching in a one-dimensional dipolar array, de Jonge, J. J.; Ratner, M. A.; de Leeuw, S. W., Journal of Physical Chemistry C 2007, 111, (9), 3770-3777.



• Inelastic effects in molecular junctions in the Coulomb and Kondo regimes: Nonequilibrium equation-of-motion approach, Galperin, M.; Nitzan, A.; Ratner, M. A., Physical Review B 2007, 76, (3).



• Heat conduction in molecular transport junctions, Galperin, M.; Nitzan, A.; Ratner, M. A., Physical Review B 2007, 75, (15), 155312.



• Molecular transport junctions: vibrational effects, Galperin, M.; Ratner, M. A.; Nitzan, A., Journal of Physics-Condensed Matter 2007, 19, (10), 103201.



• Scaling laws for charge transfer in multiply bridged donor/acceptor molecules in a dissipative environment, Goldsmith, R. H.; Wasielewski, M. R.; Ratner, M. A., Journal of the American Chemical Society 2007, 129, (43), 13066-13071.



• Charge transport through oligoarylene self-assembled monolayers: interplay of molecular organization, metal-molecule interactions, and electronic structure, Grave, C.; Risko, C.; Shaporenko, A.; Wang, Y. L.; Nuckolls, C.; Ratner, M. A.; Rampi, M. A.; Zharnikov, M., Advanced Functional Materials 2007, 17, (18), 3816-3828.



• Incorporation of inhomogeneous ion diffusion coefficients into kinetic lattice grand canonical Monte Carlo simulations and application to ion current calculations in a simple model ion channel, Hwang, H.; Schatz, G. C.; Ratner, M. A., Journal of Physical Chemistry A 2007, 111, (49), 12506-12512.



• Kinetic lattice grand canonical Monte Carlo simulation for ion current calculations in a model ion channel system, Hwang, H.; Schatz, G. C.; Ratner, M. A., Journal of Chemical Physics 2007, 127, (2), 024706.



• Ultralarge hyperpolarizability twisted pi-electron system electro-optic chromophores: Synthesis, solid-state and solution-phase structural characteristics, electronic structures, linear and nonlinear optical properties, and computational studies, Kang, H.; Facchetti, A.; Jiang, H.; Cariati, E.; Righetto, S.; Ugo, R.; Zuccaccia, C.; Macchioni, A.; Stern, C. L.; Liu, Z. F.; Ho, S. T.; Brown, E. C.; Ratner, M. A.; Marks, T. J., Journal of the American Chemical Society 2007, 129, (11), 3267-3286.



• Decoherence control by tracking a Hamiltonian reference molecule, Katz, G.; Ratner, M. A.; Kosloff, R., Physical Review Letters 2007, 98, (20), 203006.



• Molecular transport junctions: Clearing mists, Lindsay, S. M.; Ratner, M. A., Advanced Materials 2007, 19, (1), 23-31.



• Influence of structural dynamics on charge recombination rates in photogenerated radical ion pairs: Evidence from EPR spectroscopy and computation, Mi, Q.; Weiss, E. A.; Ratner, M. A.; Wasielewski, M. R., Applied Magnetic Resonance 2007, 31, (1-2), 253-270.



• Size dependence of ferromagnetism in gold nanoparticles: Mean field results, Michael, F.; Gonzalez, C.; Mujica, V.; Marquez, M.; Ratner, M. A., Physical Review B 2007, 76, (22), 224409.



• Non-adiabatic effects in electron tunneling in molecular junctions, Mujica, V.; Hansen, T.; Ratner, M. A., Part A - B, 2007



• Chirality on surfaces modeling and behaviour, Paci, I.; Szleifer, I.; Ratner, M. A., Chimica Oggi-Chemistry Today 2007, 25, (5), 17-20.



• Chiral separation: Mechanism modeling in two-dimensional systems, Paci, I.; Szleifer, I.; Ratner, M. A., Journal of the American Chemical Society 2007, 129, (12), 3545-3555.



• Fabrication and characterization of metal-molecule-silicon devices, Scott, A.; Janes, D. B.; Risko, C.; Ratner, M. A., Applied Physics Letters 2007, 91,(3), 033508.



• Barrier height modulation and dipole moments in metal-molecule-silicon diodes, Scott, A.; Risko, C.; Ratner, M. A.; Janes, D. B., 2007 International Semiconductor Device Research Symposium, Vols 1 and 2 2007, 38-39.



• Substrate effects on surface plasmons in single nanoholes, Shuford, K. L.; Gray, S. K.; Ratner, M. A.; Schatz, G. C., Chemical Physics Letters 2007, 435, (1-3), 123-126.



• Electric field enhancement and light transmission in cylindrical nanoholes, Shuford, K. L.; Ratner, M. A.; Gray, S. K.; Schatz, G. C., Journal of Computational and Theoretical Nanoscience 2007, 4, (2), 239-246.



• Tracing electronic pathways in molecules by using inelastic tunneling spectroscopy, Troisi, A.; Beebe, J. M.; Picraux, L. B.; van Zee, R. D.; Stewart, D. R.; Ratner, M. A.; Kushmerick, J. G., Proceedings of the National Academy of Sciences of the United States of America 2007, 104, (36), 14255-14259.




• Inelastic insights for molecular tunneling pathways: Bypassing the terminal groups, Troisi, A.; Ratner, M. A., Physical Chemistry Chemical Physics 2007, 9, (19), 2421-2427.



• Size dependence of gradient and nongradient optical forces in silver nanoparticles, Wong, V.; Ratner, M. A., Journal of the Optical Society of America B-Optical Physics 2007, 24, (1), 106-112.



• Switching in molecular transport junctions: Polarization response, Yeganeh, S.; Galperin, M.; Ratner, M. A., Journal of the American Chemical Society 2007, 129, (43), 13313-13320.



• Dynamics of charge transfer: Rate processes formulated with nonequilibrium Green's functions, Yeganeh, S.; Ratner, M. A.; Mujica, V., Journal of Chemical Physics 2007, 126, (16), 161103.