Publications of Mark A. Ratner 1969â2010 - The Journal of Physical

J. Phys. Chem. C 2010, 114, 20299–20319

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Publications of Mark A. Ratner 1969-2010 1. Fischer, S. F.; Hofacker, G. L.; Ratner, M. A., Spectral behavior of defects in ice: quasiparticle model. Phys. Ice, Proc. Int. Symp., 3rd; 1969, 385-400. 2. Ratner, M. A., Strong-coupling model for the analysis of spectral properties of hydrogen-bonded systems. 1969. 3. Fischer, S. F.; Hofacker, G. L.; Ratner, M. A., Spectral Behavior of Hydrogen-Bonded System s Quasiparticle Model. J. Chem. Phys. 1970, 52, (4), 1934. 4. Linderberg, J.; Ratner, M. A., Geometric approximation to two-particle Green function for ethylene. Chem. Phys. Lett. 1970, 6, (1), 37-40. 5. Ratner, M., Single particle-hole approximation to twoparticle Green function for ethylene. Int. J. Quantum Chem. Symp. 1971, 5, 161-3. 6. Ratner, M. A., Spin-Rotation Effects on Radiationless Transitions. Chem. Phys. Lett. 1971, 10, (1), 56. 7. Ratner, M. A.; Sabin, J. R., Symmetry Considerations Concerning D-Orbital Participation in Chemical Bonding of Second-Row Elements. J. Am. Chem. Soc. 1971, 93, (14), 3542. 8. Babu, S. V.; Ratner, M. A., Moment Conserving Decoupling Techniques for Electron Propagators. J. Chem. Phys. 1972, 57, (8), 3156. 9. Fischer,S.F.;Ratner,M.A.,TheoryofTranslational-Vibrational Energy-Transfer for Reactive Collisions. J. Chem. Phys. 1972, 57, (7), 2769. 10. Ratner, M., SPPA [self-consistent polarization propagator] method for two-particle Green’s function of minimum-basis molecular hydrogen. Int. J. Quantum Chem. 1972, 6, (6), 1165-1172. 11. Ratner, M. A.; Sabin, J. R., Frohlich Polaron Model for Trapping of Compton Electrons in Hydrogen-Bonded Glasses. Chem. Phys. Lipids 1972, 14, (1), 92. 12 Ratner, M., Appreciation of the stoichiometric number method from the viewpoint of quantum statistical mechanics. Ann. N.Y. Acad. Sci. 1973, ( 213), 31-44. 13. Aviram, A.; Ratner, M. A., Molecular Rectifiers. Chem. Phys. Lett. 1974, 29, (2), 277-283. 14. Joergensen, P.; Oddershede, J.; Ratner, M., Self-consistent time-dependent Hartree-Fock scheme. J. Chem. Phys. 1974, 61, (2), 710-718. 15. Ratner, M. A.; Sabin, J. R.; Ball, E. E., Scf Calculations of Some Electronic Properties of Tetrathiofulvalene and of Some Methyl-Substituted Tetrathiofulvalenes. Chem. Phys. Lett. 1974, 28, (3), 393-397. 16. Rosch, N.; Ratner, M. A., Model for Effects of a Condensed Phase on Infrared-Spectra of Hydrogen-Bonded Systems. J. Chem. Phys. 1974, 61, (8), 3344-3351. 17. Scott, B. A.; Mehran, F.; Kaufman, F.; Silverma.Bd; Ratner, M. A., Mixed-Valence Platinum Chains s Approach to Id-Metals. Bull. Am. Phys. Soc. 1974, 19, (3), 335-335. 18. Scott, B. A.; Mehran, R.; Silverman, B. D.; Ratner, M. A., Magnus Green Salt Solid-Solutions Containing Mixed-Valence Platinum Chains s an Approach to 1-D Metals. AdV. Chem. Ser. 1974, (5), 331-349. 19. Swenberg, C. E.; Ratner, M. A.; Geacinto, Ne., EnergyDependence of Optically Induced Exciton Fission. J. Chem. Phys. 1974, 60, (5), 2152-2157. 20. Eriksen, J.; Kroghjespersen, K.; Ratner, M. A.; Schuster, D. I., Photochemistry of Beta, Gamma-Unsaturated Ketones s

Specific Reactivity of S2, S1, and T1 in 2,2,7,7-Tetramethyl3,5-Cycloheptadienone and Correlations with Indo Calculations. J. Am. Chem. Soc. 1975, 97, (19), 5596-5598. 21. Jorgensen, P.; Oddershede, J.; Ratner, M. A., 2-Particle, 2-Hole Corrections to a Self-Consistent Time-Dependent Hartree-Fock Scheme. Chem. Phys. Lett. 1975, 32, (1), 111-115. 22. Hofacker, G. L.; Marechal, Y.; Ratner, M. A., Dynamical properties of hydrogen bonded systems. Hydrogen Bond 1976, 1, 295-357. 23. Krogh-Jespersen, K.; Ratner, M., The screened INDO (INDO/S) model: Application to photoelectron spectrum of benzonitrile. J. Chem. Phys. 1976, 65, (4), 1305-1309. 24. Krogh-Jespersen, K.; Ratner, M. A., Estimation of Intramolecular Polaron Coupling-Constants for Tetracyanoquinodimethane and Its Anion. Chem. Phys. Lett. 1976, 39, (1), 123-127. 25. Melius, C. F.; Moskowitz, J. W.; Mortola, A. P.; Baillie, M. B.; Ratner, M. A., Molecular-Complex Model for Chemisorption of Hydrogen on a Nickel Surface. Surf. Sci. 1976, 59, (1), 279-292. 26. Ondrechen, M. J.; Nitzan, A.; Ratner, M. A., Treatment of Vibrational-Relaxation without Rotating Wave Approximation. Chem. Phys. 1976, 16, (1), 49-59. 27. Ratner, M. A.; Ondrechen, M. J., Intramolecular ElectronTransfer s Simple Theory of Purely Electronic Effects. Mol. Phys. 1976, 32, (5), 1233-1245. 28. Ratner, M. A.; Sabin, J. R., On proton mobilities in individual hydrogen bonds. Quantum Sci. 1976, 577-88. 29. Topiol, S.; Frost, A. A.; Ratner, M. A.; Moskowitz, J. W., Use of Pseudopotentials within Floating Spherical Gaussian Orbital Method s Calculations on Methane. J. Chem. Phys. 1976, 65, (11), 4467-4469. 30. Allred, A. L.; Ernst, C. A.; Ratner, M. A., Conformations and long-range interactions in permethylpolysilanes. Homoat. Rings, Chains Macromol., Main-Group Elem. 1977, 307-316. 31. Ball, E. E.; Ratner, M. A.; Sabin, J. R., Role of D-Orbital Basis Functions in the Electronic-Structure Description of Molecules s Systems Containing Si, P, S and Cl. Chemica Scripta 1977, 12, (4-5), 128-141. 32. Bancroft, G. M.; Creber, D. K.; Ratner, M. A.; Moskowitz, J. W.; Topiol, S., Valence Band and Zn 3d-Energy Levels in Me2Zn from Photoelectron-Spectra and Pseudopotential Abinitio Calculations s Electric-Field Gradients in Gas-Phase Zn Compounds. Chem. Phys. Lett. 1977, 50, (2), 233-238. 33. Ondrechen, M. J.; Ratner, M. A., Effect of Basis Function Overlap on Intramolecular Electron-Transfer Amplitudes s Some Results for a 2-Site Hubbard-Model. Chem. Phys. Lett. 1977, 51, (3), 573-577. 34. Ondrechen, M. J.; Ratner, M. A., Intramolecular ElectronTransfer in Simple-Model Systems s Propagator Study. J. Chem. Phys. 1977, 66, (3), 938-946. 35. Presser, N.; Ratner, M.; Sundheim, B. R., Dependence of optical lifetime on thermal transitions in some tetraalkylammonium tetrahalometalates. Chem. Phys. Lett. 1977, 45, (3), 572-574. 36. Ratner, M. A.; Moskowitz, J. W.; Topiol, S., Pseudopotential Calculations s Some Electronic Properties of Zinc Dichloride. Chem. Phys. Lett. 1977, 46, (3), 495-499.

10.1021/jp110840w  2010 Mark A. Ratner Published on Web 12/02/2010

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37. Ratner, M. A.; Sabin, J. R., Some Symmetry Considerations Concerning Role of Atomic D-Orbitals in Chemical Bonds s Discussion and Some Calculational Examples. J. Am. Chem. Soc. 1977, 99, (12), 3954-3960. 38. Ratner, M. A.; Sabin, J. R.; Trickey, S. B., Applications of model Hamiltonians to the electron dynamics of organic charge transfer salts. Uncertainty Princ. Found. Quantum Mech. 1977, 461-483. 39. Ratner, M. A.; Topiol, S.; Moskowitz, J. W., Pseudopotential Calculations. 4. Some Results for Zinc Difluoride. Int. J. Quantum Chem. 1977, 493-499. 40. Ratner, M. A.; Topiol, S.; Moskowitz, J. W., Abinitio Pseudopotential Calculations on Compounds of Zn and Mg. Bull. Am. Phys. Soc. 1977, 22, (1), 56-56. 41. Topiol, S.; Frost, A. A.; Moskowitz, J. W.; Ratner, M. A., New, Simple Ab-Initio Pseudopotential for Use in Floating Spherical Gaussian Orbital Calculations. 2. Some Results for Hydrocarbons. J. Am. Chem. Soc. 1977, 99, (13), 4276-4278. 42. Topiol, S.; Frost, A. A.; Moskowitz, J. W.; Ratner, M. A., New, Simple Ab initio Pseudopotential for Use in Fsgo Calculations s Application to Some Lithium Compounds. J. Chem. Phys. 1977, 66, (11), 5130-5132. 43. Topiol, S.; Frost, A. A.; Ratner, M. A.; Moskowitz, J. W., New, Simple Ab initio Pseudopotential for Use in Fsgo Calculations. Bull. Am. Phys. Soc. 1977, 22, (1), 56-56. 44. Topiol, S.; Frost, A. A.; Ratner, M. A.; Moskowitz, J. W.; Melins, C. F., Pseudopotential Calculations Using Fsgo Method s Application to 1st-Row Hydrides. Theor. Chim. Acta 1977, 45, (3), 177-183. 45. Topiol,S.;Ratner,M.A.;Moskowitz,J.W.,Angular-Momentum Dependence of Pseudopotentials s Calculation of Potential Curve for Hf. Chem. Phys. Lett. 1977, 46, (2), 256-259. 46. Topiol, S.; Ratner, M. A.; Moskowitz, J. W., Abinitio Calculation, Using Abinitio Pseudopotentials, of Some Electronic Properties of Ethane, Methylsilane and Disilane. Chem. Phys. 1977, 20, (1), 1-7. 47. Topiol, S.; Zunger, A.; Ratner, M. A., Use of Pseudopotentials within Local-Density Formalism Calculations for Atoms s Some Results for 1st Row. Chem. Phys. Lett. 1977, 49, (2), 367-373. 48. Witriol, N. M.; Stettler, J. D.; Ratner, M. A.; Sabin, J. R.; Trickey, S. B., Systematic Treatment of Quantum-Mechanical Reaction Coordinates. J. Chem. Phys. 1977, 66, (3), 1141-1159. 49. Fischer, S.; Venzl, G.; Robin, J.; Ratner, M. A., Product Energy-Distribution for Exothermic Reactive Collisions. Chem. Phys. 1978, 27, (2), 251-261. 50. Hoffman, B. M.; Ratner, M. A., Jahn-Teller Effects in Metalloporphyrins and Other 4-Fold Symmetric Systems. Mol. Phys. 1978, 35, (4), 901-925. 51. Krogh-jespersen, K.; Ratner, M. A., Application of a Screened Indo Model (Indo-S) to Spectroscopic Properties of TCNQ and Its Anions. Theor. Chim. Acta 1978, 47, (4), 283-296. 52. Presser, N.; Ratner, M. A.; Sundheim, B. R., Lifetime Studies on Phosphorescence of Tetrahedral Tetrahalomanganate Ion in Fused-Salts and Solids. Chem. Phys. 1978, 31, (2), 281-293. 53. Ratner, M. A., Theoretical Approaches to Intra-Molecular Electron-Transfer Processes. Int. J. Quantum Chem. 1978, 14, (5), 675-694. 54. Ratner, M. A.; Frost, A. A.; Topiol, S.; Sabin, J. R., Comparison of Fsgo, Hartree-Fock-Roothaan and Pseudopotential Calculations for Li2. J. Chem. Soc., Faraday Trans. 2 1978, 74, 324-334.

55. Ratner, M. A.; Madhukar, A., Role of Nuclear Motions in Electron and Excitation Transfer Rates s Importance of Transfer-Integral Dependence Upon Nuclear Coordinate. Chem. Phys. 1978, 30, (2), 201-215. 56. Ratner, M. A.; Moskowitz, J. W.; Topiol, S., Pseudopotential Calculations. 5. Results for Group-2a and Group-2b Dimethyls and Chlorides. J. Am. Chem. Soc. 1978, 100, (8), 2329-2334. 57. Ratner, M. A.; Swenberg, C. E., Exact Dynamical Solution to a Linear-Chain Doublet Exciton with Exponential Memory. J. Phys. C: Solid State Phys. 1978, 11, (4), 707-718. 58. Topiol, S.; Moskowitz, J. W.; Frost, A. A.; Ratner, M. A., Pseudopotential Floating Spherical Gaussian Orbital Calculations on Group-IV Hydrides. J. Chem. Soc., Faraday Trans. 2 1978, 74, 1521-1527. 59. Zunger, A.; Ratner, M. A., 1st Principles Hartree-Fock and Local Density Pseudopotentials. Chem. Phys. 1978, 30, (3), 423-443. 60. Andersen, P. R.; Ellis, D. E.; Ratner, M. A., Local Density Calculations on Silicon-Containing Molecules. 1. Silyl Chlorides. Chem. Phys. 1979, 41, (1-2), 209-219. 61. Brower, A. L.; Sabin, J. R.; Ratner, M. A.; Crist, B., Deformation of a Polyethylene Molecule. Bull. Am. Phys. Soc. 1979, 24, (3), 378-378. 62. Crist, B.; Ratner, M. A.; Brower, A. L.; Sabin, J. R., Ab initio Calculations of the Deformation of Polyethylene. Journal of Applied Physics 1979, 50, (10), 6047-6051. 63. Ernst, C. A.; Allred, A. L.; Ratner, M. A., Spectroscopic Studies of the Conformations of Normal-Decamethyltetrasilane. J. Organomet. Chem. 1979, 178, (1), 119-131. 64. Fischer, S. F.; Munchen, T. U.; Ondrechen, M. J.; Ratner, M. A., Bridge-Assisted Electron-Transfer. Bull. Am. Phys. Soc. 1979, 24, (3), 346-346. 65. Gerber, R. B.; Ratner, M. A., Semi-Classical SelfConsistent Field (Sc Scf) Approximation for Eigenvalues of Coupled-Vibration Systems. Chem. Phys. Lett. 1979, 68, (1), 195-198. 66. McOmber, J.; Shriver, D. F.; Ratner, M. A., ElectronicStructure Studies of Effective Cation Potentials in Superionic Conductors. Bull. Am. Phys. Soc. 1979, 24, (3), 397-397. 67. Ondrechen,M.J.;Ratner,M.A.;Ellis,D.E.,Hartree-Fock-Slater Study of Ruthenium Electron-Transfer Systems. Bull. Am. Phys. Soc. 1979, 24, (3), 447-447. 68. Ondrechen, M. J.; Ratner, M. A.; Sabin, J. R., ElectronTransfer in Fixed-Nuclei Systems s Comparison of Propagator Descriptions. J. Chem. Phys. 1979, 71, (5), 2244-2249. 69. Shriver, D. F.; Ratner, M. A.; Ammlung, R.; McOmber, J. I.; Whitmore, D., Indium(I) and thallium(I) transport in halide lattices. Fast Ion Transp. Solids: Electrodes Electrolytes. Proc. Int. Conf. 1979, 515-519. 70. Zunger, A.; Topiol, S.; Ratner, M. A., 1st-Principles Pseudopotential in the Local-Density-Functional Formalism. Chem. Phys. 1979, 39, 75-90. 71. Brower, A. L.; Sabin, J. R.; Crist, B.; Ratner, M. A., Ab initio Molecular-Orbital Studies of Polyethylene Deformation. Int. J. Quantum Chem. 1980, 18, (2), 651-654. 72. Jacobson, S.; Ratner, M. A.; Nitzan, A., Inter-Ionic Forces in the Dynamics of Framework Solid Electrolytes. Bull. Am. Phys. Soc. 1980, 25, (1), 18-18. 73. Jacobson, S. H.; Nitzan, A.; Ratner, M. A., A Stochastic Langevin Dynamics Study of Correlated Ionic Motion in One Dimensional Solid Electrolytes. J. Chem. Phys. 1980, 72, (6), 3712-3719.

J. Phys. Chem. C, Vol. 114, No. 48, 2010 20301 74. McOmber, J. I.; Ratner, M. A.; Shriver, D. F., Theoretically Derived Quadrupole Polarizabilities and the Ionic-Conduction in Solid Electrolytes. Bull. Am. Phys. Soc. 1980, 25, (1), 17-17. 75. McOmber, J. I.; Topiol, S.; Ratner, M. A.; Shriver, D. F.; Moskowitz, J. W., Ab initio Electronic-Structure Studies of Mobility Paths in Fast-Ion Conductors. 1. Results for Mi4-3 Clusters. J. Phys. Chem. Solids 1980, 41, (5), 447-453. 76. Nitzan, A.; Ratner, M. A.; Shriver, D. F., A CoupledMode Model Relating Raman Line-Shape to High IonicConductivity. J. Chem. Phys. 1980, 72, (5), 3320-3326. 77. Papke, B. L.; Ratner, M. A.; Shriver, D. F., Vibrational Spectroscopic Studies of Poly (Ethylene Oxide)-Alkali Metal Salt Solid Electrolytes. Bull. Am. Phys. Soc. 1980, 25, (1), 17-17. 78. Ratner, M. A.; Buch, V.; Gerber, R. B., The SemiClassical Self-Consistent-Field (Sc-Scf) Approach to EnergyLevels of Coupled Vibrational-Modes. 2. The Semi-Classical State-Interaction Procedure. Chem. Phys. 1980, 53, (3), 345-356. 79. Ratner, M. A.; Levine, R. D., A Thermodynamic Derivation of the Cross-Relations for Rates of Electron-Transfer Reactions. J. Am. Chem. Soc. 1980, 102, (15), 4898-4900. 80. Berkovitch-Yellin, Z.; Ellis, D. E.; Ratner, M. A., Intramolecular Electron Localization and Local-Density Calculations on Silicon-Containing Molecules s Tetramethylsilane and Hexamethyldisilane. Chem. Phys. 1981, 62, (1-2), 21-35. 81. Buch, V.; Ratner, M. A.; Gerber, R. B., A Semi-Classical Approximation for Matrix-Elements Involving Non-Orthogonal Bound-States. Mol. Phys. 1981, 42, (2), 497-500. 82. Ernst, C. A.; Allred, A. L.; Ratner, M. A.; Newton, M. D.; Gibbs, G. V.; Moskowitz, J. W.; Topiol, S., Bond Angles in Disiloxane s A Pseudopotential Electronic-Structure Study. Chem. Phys. Lett. 1981, 81, (3), 424-429. 83. Gerber, R. B.; Roth, R. M.; Ratner, M. A., Approximate Inversion Method for Obtaining Polyatomic Potential-Energy Surfaces from Ro-Vibrational Spectra. Mol. Phys. 1981, 44, (6), 1335-1353. 84. Jacobson, S.; Ratner, M. A., Framework Solid Electrolytes s Effective Potentials and Conditional Probabilities for Correlated Motion. Solid State Ionics 1981, 5, (OCT), 129-132. 85. Jacobson, S. H.; Nitzan, A.; Ratner, M. A., Charge Carrier Correlations in Framework Solid Electrolytes. Solid State Ionics 1981, 5, (OCT), 125-128. 86. Jacobson, S. H.; Ratner, M. A.; Nitzan, A., StoichiometryDependent Conductivity in Framework Ionic Conductors. Phys. ReV. B 1981, 23, (4), 1580-1583. 87. Kosloff, R.; Ratner, M., Intergroup electron transfer, back electron transfer, back transfer quenching, and relaxation processes. Dep. Phys. Chem., Hebrew Univ.: Jerusalem, Israel, 1981; pp 32-45. 88. Linderberg, J.; Ratner, M. A., Intramolecular Electron Delocalization s A 4-Site Model. J. Am. Chem. Soc. 1981, 103, (12), 3265-3271. 89. Moskowitz, J. W.; Topiol, S.; Snyder, L. C.; Ratner, M. A., Scaled Single-Zeta Basis Set for Use with a Silicon Effective Potential s Generalized Valence Bond Description of Disilane. Int. J. Quantum Chem. 1981, 19, (1), 131-137. 90. Ondrechen, M. J.; Ratner, M. A.; Ellis, D. E., Hexaammineruthenium(II,III) and Pentaamminedinitrogenruthenium(II) s A Hartree-Fock-Slater Study. J. Am. Chem. Soc. 1981, 103, (7), 1656-1659. 91. Papke, B. L.; Dupon, R.; Ratner, M. A.; Shriver, D. F., Ion-Pairing in Polyether Solid Electrolytes and Its Influence on Ion-Transport. Solid State Ionics 1981, 5, (OCT), 685-688.

92. Papke, B. L.; Ratner, M. A.; Shriver, D. F., Vibrational Spectroscopy and Structure of Polymer Electrolytes, Poly(Ethylene Oxide) Complexes of Alkali-Metal Salts. J. Phys. Chem. Solids 1981, 42, (6), 493-500. 93. Shriver, D. F.; Papke, B. L.; Ratner, M. A.; Dupon, R.; Wong, T.; Brodwin, M., Structure and Ion-Transport in Polymer-Salt Complexes. Solid State Ionics 1981, 5, (OCT), 83-88. 94. Toman, J. J.; Frost, A. A.; Topiol, S.; Jacobson, S.; Ratner, M. A., Abinitio Studies, Using the Fsgo-Pseudopotential Method, of the Electronic-Structure in Group IV Cluster Molecules M(Lh3)4-M, L)C, Si, Ge. Theor. Chim. Acta 1981, 58, (4), 285-294. 95. Buch, V.; Gerber, R. B.; Ratner, M. A., Distributions of energy spacings and wave function properties in vibrationally excited states of polyatomic molecules. I. Numerical experiments on coupled Morse oscillators. J. Chem. Phys. 1982, 76, (11), 5397-5404. 96. Buch, V.; Ratner, M. A.; Gerber, R. B., Properties of Vibrationally Excited Polyatomic-Molecules and Their Energy Variation s Transition-Moment and Energy Spacing Distributions. Mol. Phys. 1982, 46, (5), 1129-1140. 97. Dupon, R.; Papke, B. L.; Ratner, M. A.; Whitmore, D. H.; Shriver, D. F., Influence of Ion-Pairing on Cation-Transport in the Polymer Electrolytes Formed by Poly(Ethylene Oxide) with Sodium Tetrafluoroborate and Sodium Tetrahydroborate. J. Am. Chem. Soc. 1982, 104, (23), 6247-6251. 98. Gerber, R. B.; Buch, V.; Ratner, M. A., Time-Dependent Self-Consistent Field Approximation for Intramolecular EnergyTransfer. 1. Formulation and Application to Dissociation of Van der Waals Molecules. J. Chem. Phys. 1982, 77, (6), 3022-3030. 99. Gerber, R. B.; Buch, V.; Ratner, M. A., Statistical Wavefunction Method for Highly Excited Vibrational-States of Polyatomic-Molecules. Chem. Phys. Lett. 1982, 89, (2), 171-173. 100. Gerber, R. B.; Buch, V.; Ratner, M. A., Self-Consistent field and statistical wavefunction methods for excited vibrational states of polyatomic molecules. Jerusalem Symposia on Quantum Chemistry and Biochemistry 1982, 15, (Intramol. Dyn.), 171-190. 101. Gerber, R. B.; Ratner, M. A.; Buch, V., Simplified TimeDependent Self-Consistent Field Approximation for Intramolecular Dynamics. Chem. Phys. Lett. 1982, 91, (3), 173-177. 102. Jacobson, S. H.; Ratner, M. A.; Nitzan, A., Correlated Ionic Motion in Solid Electrolytes s Tests of Smoluchowski Dynamics and Conductivity Relations. J. Chem. Phys. 1982, 77, (11), 5752-5756. 103. Kosloff, R.; Ratner, M. A., Dynamics of Molecules Using Semigroup Techniques s Vibrational Line-Shapes in Exciton Models of Mixed Valency. J. Chem. Phys. 1982, 77, (6), 2841-2846. 104. McOmber, J. I.; Shriver, D. F.; Ratner, M. A., SingleCrystal Polarized Raman-Spectra of the Solid Electrolyte Cu2HgI4 s Attempt Frequencies for Ion Motion in Ag2HgI4. J. Phys. Chem. Solids 1982, 43, (9), 895-901. 105. McOmber, J. I.; Shriver, D. F.; Ratner, M. A.; Ferraro, J. R.; Walling, P. L., Pressure Dependent Raman, and Conductivity Studies of the Fast Ion Conductors Cu2HgI4, Ag2HgI4 and Tl2ZnI4. J. Phys. Chem. Solids 1982, 43, (9), 903-909. 106. Papke, B. L.; Ratner, M. A.; Shriver, D. F., Conformation and Ion-Transport Models for the Structure and IonicConductivity in Complexes of Polyethers with Alkali-Metal Salts. J. Electrochem. Soc. 1982, 129, (8), 1694-1701. 107. Papke, B. L.; Ratner, M. A.; Shriver, D. F., Vibrational Spectroscopic Determination of Structure and Ion-Pairing in

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Complexes of Poly(Ethylene Oxide) with Lithium-Salts. J. Electrochem. Soc. 1982, 129, (7), 1434-1438. 108. Ratner, M. A., Solid Electrolytes s Some Theoretical Approaches to Ionic Motion Mechanisms. Acc. Chem. Res. 1982, 15, (11), 355-361. 109. Barboy, B.; Schatz, G. C.; Ratner, M. A.; Gerber, R. B., Dynamical Instabilities and Structural-Changes in Molecules. Mol. Phys. 1983, 50, (2), 353-368. 110. Buch, V.; Gerber, R. B.; Ratner, M. A., Dissociation Dynamics of Ar3 in the Time-Dependent Self-Consistent Field (TDSCF) Approximation. Chem. Phys. Lett. 1983, 101, (1), 44-48. 111. Druger, S. D.; Nitzan, A.; Ratner, M. A., Dynamic Bond Percolation Theory s A Microscopic Model for Diffusion in Dynamically Disordered-Systems. 1. Definition and OneDimensional Case. J. Chem. Phys. 1983, 79, (6), 3133-3142. 112. Druger, S. D.; Ratner, M. A.; Nitzan, A., Polymeric Solid Electrolytes s Dynamic Bond Percolation and Free-Volume Models for Diffusion. Solid State Ionics 1983, 9-10, (DEC), 1115-1120. 113. Jacobson, S. H.; Ratner, M. A., Site Trapping and Commensurability Effects in Framework Solid Electrolytes. Solid State Ionics 1983, 9-10, (DEC), 1325-1332. 114. Jacobson, S. H.; Ratner, M. A.; Nitzan, A., Motion Mechanisms in Framework Solid Electrolytes s Correlated Hopping and Liquidlike Diffusion. J. Chem. Phys. 1983, 78, (6), 4154-4161. 115. Pechenik, A.; Whitmore, D. H.; Ratner, M. A., Superdefects in Na Beta′′-Alumina s Computer-Simulation of IonicConductivity and Conduction Mechanisms. Solid State Ionics 1983, 9-10, (DEC), 287-294. 116. Ratner, M. A., Dynamics of the Excited-State AdV. Chem. Phys., Vol. 50; Lawley, Kp. J. Am. Chem. Soc. 1983, 105, (25), 7477-7477. 117. Roth, R. M.; Gerber, R. B.; Ratner, M. A., Vibrational Levels in the Self-Consistent-Field Approximation with Local and Normal-Modes s Results for Water and Carbon-Dioxide. J. Phys. Chem. 1983, 87, (13), 2376-2382. 118. Schatz, G. C.; Buch, V.; Ratner, M. A.; Gerber, R. B., Dissociation Dynamics of Vibrationally Excited Van der Waals Clusters s [I2XY-]I2+X+Y(X,Y)He,Ne). J. Chem. Phys. 1983, 79, (4), 1808-1822. 119. Xu, J. H.; Mallow, J. V.; Ratner, M. A., ElectronicStructure Studies on Silylalkanes, Alkylsilanes and Silylsilanes. J. Phys. B: At. Mol. Opt. Phys. 1983, 16, (21), 3863-3872. 120. Buch, V.; Gerber, R. B.; Ratner, M. A., A Statistical Wavefunction Model for C-H/C-D Overtone Linewidths s Application to C6H6, C6D6, C6HD5, C6Hf5. J. Chem. Phys. 1984, 81, (8), 3393-3399. 121. Ciliberto, E.; Doris, K. A.; Pietro, W. J.; Reisner, G. M.; Ellis, D. E.; Fragala, I.; Herbstein, F. H.; Ratner, M. A.; Marks, T. J., π-π Interactions and Bandwidths in Molecular-Metals s A Chemical, Structural, Photoelectron Spectroscopic, and Hartree-Fock-Slater Study of Monomeric and Cofacially Joined Dimeric Silicon Phthalocyanines. J. Am. Chem. Soc. 1984, 106, (25), 7748-7761. 122. Crist, B.; Oddershede, J.; Sabin, J. R.; Perram, J. W.; Ratner, M. A., Polymer Fracture s A Simple-Model for Chain Scission. J. Polym. Sci., Part B 1984, 22, (5), 881-897. 123. Doris, K. A.; Delley, B.; Ratner, M. A.; Marks, T. J.; Ellis, D. E., Improved Potential Representations in the DiscreteVariational Local-Exchange Method s The Electronic-Structures of Benzene and para-Xylene. J. Phys. Chem. 1984, 88, (14), 3157-3159.

124. Doris, K. A.; Ellis, D. E.; Ratner, M. A.; Marks, T. J., Models for π-π Interactions in Molecular-Metals s Ionization Energies, Electronic-Structure, and Through-Space ThroughBondInteractionsin[2.2]ParacyclophanesAHartree-Fock-Slater Study. J. Am. Chem. Soc. 1984, 106, (9), 2491-2497. 125. Dupon, R.; Papke, B. L.; Ratner, M. A.; Shriver, D. F., Ion-Transport in the Polymer Electrolytes Formed between Poly(Ethylene Succinate) and Lithium Tetrafluoroborate. J. Electrochem. Soc. 1984, 131, (3), 586-589. 126. Hale, P. D.; Ratner, M. A., Intramolecular ElectronTransfer, with Bridge Assistance and without, in Molecules and Models. Int. J. Quantum Chem. 1984, 195-211. 127. Kirson, Z.; Gerber, R. B.; Nitzan, A.; Ratner, M. A., Dynamics of Metal Electron-Excitation in Atom Surface Collisions s A Quantum Wave Packet Approach. Surf. Sci. 1984, 137, (2-3), 527-550. 128. Kosloff, R.; Ratner, M. A., Beyond Linear Response s Line-Shapes for Coupled Spins or Oscillators Via Direct Calculation of Dissipated Power. J. Chem. Phys. 1984, 80, (6), 2352-2362. 129. Ondrechen, M. J.; Ellis, D. E.; Ratner, M. A., The Electronic-StructureoftheCreutz-TaubeIonsAHartree-Fock-Slater Study. Chem. Phys. Lett. 1984, 109, (1), 50-55. 130. Pietro, W. J.; Ellis, D. E.; Marks, T. J.; Ratner, M. A., Building-Blocks for Molecular and Macromolecular Metals s Electronic-Structure of Group IVa Phthalocyanine Monomers and Cofacially-Joined Dimers. Mol. Cryst. Liq. Cryst. 1984, 105, (1-4), 273-287. 131. Ratner, M. A., Solid electrolytes: Mechanisms for achieVing optimal conductiVity. Dep. Chem., Northwestern Univ., Evanston, IL, USA, 1984; p 26. 132. Roth, R. M.; Ratner, M. A., Adiabatic and SelfConsistent-Field Approximations for Coupled Vibrations s A Simple 2-Mode Comparison. Chem. Phys. Lett. 1984, 112, (4), 322-327. 133. Roth, R. M.; Ratner, M. A.; Gerber, R. B., Inversion of Polyatomic Rovibration Spectra into a Molecular-Potential Energy Surface s Application to Co2. Phys. ReV. Lett. 1984, 52, (15), 1288-1291. 134. Ansari, S. M.; Brodwin, M.; Stainer, M.; Druger, S. D.; Ratner, M. A.; Shriver, D. F., Conductivity and DielectricConstant of the Polymeric Solid Electrolyte, (Peo)8NH4SO3CF3, in the 100-Hz to 10(10)-Hz Range. Solid State Ionics 1985, 17, (2), 101-106. 135. Druger, S. D.; Ratner, M. A.; Nitzan, A., Generalized Hopping Model for Frequency-Dependent Transport in a Dynamically Disordered Medium, with Applications to Polymer Solid Electrolytes. Phys. ReV. B 1985, 31, (6), 3939-3947. 136. Elslava, L. A.; Gerber, R. B.; Ratner, M. A., Relaxation of Vibrationally Highly Excited Diatomics in Van der Waals Clusters s A Study of I2 (Ne)4, (Ne)8, (Ne)16. Mol. Phys. 1985, 56, (1), 47-64. 137. Hale, P. D.; Ratner, M. A., Conductivity Mechanisms in Phthalocyanine-Based Molecular-Metals s Calculation of the Temperature-Dependent Resistivity. J. Chem. Phys. 1985, 83, (10), 5277-5285. 138. 138. Hale, P. D.; Ratner, M. A.; Hofacker, G. L., Electron Correlation-Effects in Reduced or Oxidized Mixed-Valency Molecules. Chem. Phys. Lett. 1985, 119, (4), 264-268. 139. Kirson, Z.; Gerber, R. B.; Nitzan, A.; Ratner, M. A., Dynamics of Metal Electron-Excitation in Molecular Dipole Surface Collisions. Surf. Sci. 1985, 151, (2-3), 531-542.

J. Phys. Chem. C, Vol. 114, No. 48, 2010 20303 140. Pechenik, A.; Whitmore, D. H.; Ratner, M. A., Divalent and Mixed Divalent Mono-Valent Conduction in Beta′′-Alumina s A Monte-Carlo Study. J. Solid State Chem. 1985, 58, (1), 103-113. 141. Pietro, W. J.; Marks, T. J.; Ratner, M. A., Resistivity Mechanisms in Phthalocyanine-Based Linear-Chain and Polymeric Conductors s Variation of Bandwidth with Geometry. J. Am. Chem. Soc. 1985, 107, (19), 5387-5391. 142. Bacic, Z.; Gerber, R. B.; Ratner, M. A., Vibrational Levels and Tunneling Dynamics by the Optimal Coordinates, Self-Consistent Field Method s A Study of HCN Reversible HNC. J. Phys. Chem. 1986, 90, (16), 3606-3612. 143. Boughaleb, Y.; Rosenberg, R. O.; Ratner, M. A.; Nitzan, A., Correlation-Effects on Ionic Motion in Framework Solid Electrolytes. Solid State Ionics 1986, 18-19, 160-168. 144. Doris, K. A.; Ciliberto, E.; Fragala, I.; Ratner, M. A.; Marks, T. J., π-π Interactions, Architecture, and Bandwidths in Molecular-Metals s A Synthetic and Electronic-Structure Study of Monomeric and Cofacially Joined Dimeric Germanium Phthalocyanines. Isr. J. Chem. 1986, 27, (4), 337-346. 145. Druger, S. D.; Ratner, M. A.; Nitzan, A., Applications of Dynamic Bond Percolation Theory to the Dielectric Response of Polymer Electrolytes. Solid State Ionics 1986, 18-19, 106-111. 146. Gerber, R. B.; Ratner, M. A.; Bacic, Z., Mean-Field approach to vibrational energy levels and tunneling dynamics in polyatomic systems. Jerusalem Symposia on Quantum Chemistry and Biochemistry 1986, 19, (Tunneling), 25-38. 147. Gibson, L. L.; Roth, R. M.; Ratner, M. A.; Gerber, R. B., The Semiclassical Self-Consistent-Field Method for Polyatomic Vibrations s Use of Hyperspherical Coordinates for H2O and CO2. J. Chem. Phys. 1986, 85, (6), 3425-3431. 148. Harris, C. S.; Nitzan, A.; Ratner, M. A.; Shriver, D. F., Particle Motion through a Dynamically Disordered Medium s The Effects of Bond Correlation and Application to Polymer Solid Electrolytes. Solid State Ionics 1986, 18-19, 151-155. 149. Harris, C. S.; Shriver, D. F.; Ratner, M. A., ComplexFormation of Poly(Ethylenimine) with Sodium Triflate and Conductivity Behavior of the Complexes. Macromolecules 1986, 19, (4), 987-989. 150. Li, D.; Marks, T. J.; Ratner, M. A., π-Electron Calculations for Predicting Nonlinear Optical-Properties of Molecules. Chem. Phys. Lett. 1986, 131, (4-5), 370-375. 151. Pechenik, A.; Susman, S.; Whitmore, D. H.; Ratner, M. A., Ionic-Conductivity in Glasses s A Monte-Carlo Study of Ordered and Disordered One-Dimensional Models. Solid State Ionics 1986, 18-19, 403-409. 152. Pechenik, A.; Whitmore, D. H.; Ratner, M. A., Conductivity and Ordering on the Planar Honeycomb Lattice s A Monte-Carlo Study of Transport and Order Parameters in Beta′′Aluminas. J. Chem. Phys. 1986, 84, (5), 2827-2836. 153. Ratner, M. A.; Gerber, R. B., Excited Vibrational-States of Polyatomic-Molecules s The Semiclassical Self-Consistent Field Approach. J. Phys. Chem. 1986, 90, (1), 20-30. 154. Rosenberg, R. O.; Boughaleb, Y.; Nitzan, A.; Ratner, M. A., Effective Potentials from Langevin Dynamic Simulations of Framework Solid Electrolytes. Solid State Ionics 1986, 18-19, 127-135. 155. Bisseling, R. H.; Kosloff, R.; Gerber, R. B.; Ratner, M. A.; Gibson, L.; Cerjan, C., Exact Time-Dependent QuantumMechanical Dissociation Dynamics of I2He s Comparison of Exact Time-Dependent Quantum Calculation with the Quantum Time-Dependent Self-Consistent (TDSCF) Approximation. J. Chem. Phys. 1987, 87, (5), 2760-2765.

156. Boughaleb, Y.; Ratner, M. A., Correlation-Effects in the Structural-Properties of Framework Solid Electrolytes. J. Phys. Chem. 1987, 91, (19), 4941-4947. 157. Doris, K. A.; Ciliberto, E.; Fragala, I.; Ratner, M. A.; Marks, T. J., π-π Interactions, architecture, and bandwidths in molecular metals. A synthetic and electronic structure study of monomeric and cofacially joined dimeric germanium phthalocyanines. Isr. J. Chem. 1987, 27, (4), 337-46. 158. Gibson, L. L.; Schatz, G. C.; Ratner, M. A.; Davis, M. J., Phase-Space Bottlenecks s A Comparison of Quantum and Classical Intramolecular Dynamics for Collinear OCS. J. Chem. Phys. 1987, 86, (6), 3263-3272. 159. Hale, P. D.; Pietro, W. J.; Ratner, M. A.; Ellis, D. E.; Marks, T. J., On the Electronic-Structure of Substituted Phthalocyanines s A Hartree-Fock-Slater Study of OctacyanoSubstituted and Octafluoro-Substituted (Phthalocyaninato)Silicon Dihydroxide. J. Am. Chem. Soc. 1987, 109, (20), 5943-5947. 160. Harris, C. S.; Ratner, M. A.; Shriver, D. F., IonicConductivity in Branched Polyethyleniminesodium Trifluoromethanesulfonate Complexes s Comparisons to Analogous Complexes Made with Linear Polyethylenimine. Macromolecules 1987, 20, (8), 1778-1781. 161. Harris, C. S.; Ratner, M. A.; Shriver, D. F., Ionic conductiVity in branched polyethylenimine sodium trifluoromethanesulfonate complexes. Comparison to analogous complexes made with linear polyethylenimine. Northwestern Univ., Evanston, IL, USA, 1987; p 23. 162. Hoffman, B. M.; Ratner, M. A., Gated Electron-Transfer s When Are Observed Rates Controlled by Conformational Interconversion. J. Am. Chem. Soc. 1987, 109, (21), 6237-6243. 163. Kosloff, R.; Hammerich, A.; Ratner, M. A., Time dependent quantum mechanical calculations of the dissociation dynamics of the helium-iodine cluster HeN-I2. Jerusalem Symposia on Quantum Chemistry and Biochemistry 1987, 20, (Large Finite Syst.), 53-66. 164. Mikkelsen, K. V.; Ratner, M. A., Electron-Transfer Reactions Dynamically Coupled to a Dielectric Medium s Orientational Effects and Bridge Assistance. Int. J. Quantum Chem. 1987, 341-354. 165. Mikkelsen, K. V.; Ratner, M. A., Electron-Tunneling in Solid-State Electron-Transfer Reactions. Chem. ReV. 1987, 87, (1), 113-153. 166. Nitzan, A.; Druger, S. D.; Ratner, M. A., RandomWalk in Dynamically Disordered-Systems. Philosophical Magazine B-Physics of Condensed Matter Statistical Mechanics Electronic Optical and Magnetic Properties 1987, 56, (6), 853-859. 167. Ratner, M. A.; Gerber, R. B.; Buch, V., Excited vibrational states: semiclassical Self-Consistent-Field and statistical considerations. NATO ASI Series, Series C: Mathematical and Physical Sciences 1987, 200, (Stochasticity Intramol. Redistrib. Energy), 57-80. 168. Ratner, M. A.; Whitmore, D. H., Fast protonic conducting solid electrolytes. Northwestern Univ., Evanston, IL, USA, 1987; p 11. 169. Doan, K. E.; Druger, S. D.; Shriver, D. F.; Ratner, M. A.; Nitzan, A., Coulomb Trapping Effects in Polymer Solid Electrolytes s A Simulation Study of Stoichiometry Dependence. Mol. Cryst. Liq. Cryst. 1988, 160, 311-319. 170. Druger, S. D.; Ratner, M. A., Generalized DynamicDisorder Transport Rule with Application to the Study of Temporal Correlation-Effects. Phys. ReV. B 1988, 38, (17), 12589-12599.

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171. Druger, S. D.; Ratner, M. A., The Relationship between Hopping and Coherent Motion in Dynamically DisorderedSystems. Chem. Phys. Lett. 1988, 151, (4-5), 434-438. 172. Gerber, R. B.; Ratner, M. A., Mean-Field Models for Molecular-States and Dynamics s New Developments. J. Phys. Chem. 1988, 92, (11), 3252-3260. 173. Gerber, R. B.; Ratner, M. A., Self-Consistent-Field Methods for Vibrational Excitations in Polyatomic Systems. Advances in Chem. Phys. 1988, 70, 97-132. 174. Granek, R.; Nitzan, A.; Druger, S. D.; Ratner, M. A., Dynamics of Ionic Motion in Polymeric Ionic Conductors. Solid State Ionics 1988, 28, 120-128. 175. Hoffman, B. M.; Ratner, M. A., Gated electron transfer: when are observed rates controlled by conformational interconversion? [Erratum to document cited in CA107(19):175241j]. J. Am. Chem. Soc. 1988, 110, (24), 8267. 176. Hofmann, P.; Gerber, R. B.; Ratner, M. A.; Baylor, L. C.; Weitz, E., Dynamics of Energy-Flow from CH Overtone Excitations s Theoretical and Experimental Studies of CH3CdCH. J. Chem. Phys. 1988, 88, (12), 7434-7447. 177. Hofmann, P.; Gerber, R. B.; Ratner, M. A.; Baylor, L. C.; Weitz, E., Dynamics of energy flow from carbon-hydrogen overtone excitations: theoretical and experimental studies of 1-propyne [Erratum to document cited in CA109(8):63353g]. J. Chem. Phys. 1988, 89, (110), 6557. 178. Li, D.; Marks, T. J.; Ratner, M. A., Nonlinear optical materials based on benzobisthiazole. Electronic structure/ molecular architecture/polarizability/hyperpolarizability relationships derived from π-electron theory. Materials Research Society Symposium Proceedings 1988, 109, (Nonlinear Opt. Prop. Polym.), 149-155. 179. Li, D. Q.; Ratner, M. A.; Marks, T. J., Molecular and Macromolecular Nonlinear Optical-Materials s Probing Architecture Electronic-Structure Frequency Doubling Relationships Via an SCF-LCAO MECI-Pi Electron Formalism. J. Am. Chem. Soc. 1988, 110, (6), 1707-1715. 180. Mikkelsen, K. V.; Ratner, M. A., Specific Solvation Effects on Electron-Transfer. Int. J. Quantum Chem. 1988, 707-720. 181. Pechenik, A.; Whitmore, D. H.; Susman, S.; Ratner, M. A., Transport in Glassy Fast-Ion Conductors s A Study of Lialsio4 Glass. Journal of Non-Crystalline Solids 1988, 101, (1), 54-64. 182. Ratner, M. A.; Nitzan, A., Fast Ion Conduction s Some Theoretical Issues. Solid State Ionics 1988, 28, 3-33. 183. Ratner, M. A.; Nitzan, A., Polymeric Solid Electrolytes s Microscopic Models and Motion Mechanisms. J. Electrochem. Soc. 1988, 135, (8), C342-C342. 184. Ratner, M. A.; Shriver, D. F., Ion-Transport in SolventFree Polymers. Chem. ReV. 1988, 88, (1), 109-124. 185. Romanowski, H.; Gerber, R. B.; Ratner, M. A., The Anharmonic Stretching Bending Potential of Co2 from Inversion of Spectroscopic Data. J. Chem. Phys. 1988, 88, (11), 6757-6767. 186. Romanowski, H.; Ratner, M. A.; Gerber, R. B., Determination of Potential-Energy Surfaces of Linear Triatomics from Vibration-Rotation Spectra s An Inversion Method Applied to CO2. Computer Physics Communications 1988, 51, (1-2), 161-171. 187. Schatz, G. C.; Gerber, R. B.; Ratner, M. A., Energies and Lifetimes of Predissociative States of Vanderwaals Molecules s Self-Consistent Field Calculations for I2(V)He, I2(V)Ne. J. Chem. Phys. 1988, 88, (6), 3709-3714. 188. Li, D.; Yang, J.; Ye, C.; Ratner, M. A.; Wong, G.; Marks, T. J., Molecular engineering approaches to molecular

and macromolecular nonlinear optical materials: recent theoretical and experimental results. Nonlinear Opt. Electroact. Polym., [Proc. Am. Chem. Soc. Symp. Electroact. Polym.] 1988 217-228. 189. Allinger, K.; Ratner, M. A., Influence Functionals s General Methodology for Subsystem Calculations. Phys. ReV. A 1989, 39, (2), 864-880. 190. Boughaleb, Y.; Ratner, M. A., Fluctuations, structure factors and correlations: ionic transport in framework electrolytes. Superionic Solids Solid Electrolytes: Recent Trends 1989, 515-551. 191. Horn, T. R.; Gerber, R. B.; Ratner, M. A., VibrationalStates of Very Floppy Clusters s Approximate Separability and the Choice of Good Curvilinear Coordinates for XeHe2, I2He. J. Chem. Phys. 1989, 91, (3), 1813-1823. 192. Katriel, J.; Ratner, M. A., Selective Solvation Effects on Mixed-Valency Species in Mixed-Solvents. J. Phys. Chem. 1989, 93, (13), 5065-5070. 193. Klosek-Dygas, M. M.; Hoffman, B. M.; Matkowsky, B. J.; Nitzan, A.; Ratner, M. A.; Schuss, Z., Diffusion-Theory of Multidimensional Activated Rate-Processes s The Role of Anisotropy. J. Chem. Phys. 1989, 90, (2), 1141-1148. 194. Li, D.; Marks, T. J.; Ratner, M. A., Third-order optical susceptibilities of molecular and polymeric materials. Symmetry, frequency, and chromophore structure dependence as probed by π-electron theory. Materials Research Society Symposium Proceedings 1989, 134, (Mater. Sci. Eng. Rigid-Rod Polym.), 665-672. 195. Li, D.; Minami, N.; Ratner, M. A.; Ye, C.; Marks, T. J.; Yang, J.; Wong, G. K., Approaches to Polymeric Nonlinear Optical-Materials s Theoretical and Synthetic Design Strategies. Synthetic Metals 1989, 28, (3), D585-D593. 196. Mikkelsen, K. V.; Ratner, M. A., Dynamical Theory of Electron-Transfer s Inclusion of Inner-Shell Reorganization. J. Chem. Phys. 1989, 90, (8), 4237-4247. 197. Mikkelsen, K. V.; Ratner, M. A., Dynamical Theory of Electron-Transfer Reactions s Bridge-Assisted Transfer. J. Phys. Chem. 1989, 93, (5), 1759-1770. 198. Ratner, M. A.; Druger, S. D.; Nitzan, A., Polymeric electrolytes and polyelectrolytes: salt concentration and domain effects on conductivity. Materials Research Society Symposium Proceedings 1989, 135, (Solid State Ionics), 13-25. 199. Ratner, M. A.; Nitzan, A., Conductivity in Polymer Ionics s Dynamic Disorder and Correlation. Faraday Discussions 1989, 88, 19. 200. Ratner, M. A.; Nitzan, A., Ionic interactions and conduction in solvent-free polymer electrolytes and polyelectrolytes: Some notions. Proceedings Electrochemical Society 1989, 89-94. 201. Ratner, M. A.; Nitzan, A., Ionic interactions and conduction in solvent-free polymer electrolytes and polyelectrolytes: Some notions. Proc. Symp. Mater. Processes Lithium Batteries 1988, 309-320. 202. Shen, L. Y.; Gerber, R. B.; Ratner, M. A., Static MeanField Theory for Molecular Vibrations s Self-Consistent Correlation Corrections. Chem. Phys. Lett. 1989, 155, (1), 119-126. 203. Doan, K. E.; Ganapathiappan, S.; Chen, K.; Ratner, M. A.; Shriver, D. F., Single-ion conducting polymer electrolytes: synthesis and characterization. Materials Research Society Symposium Proceedings 1989, 135, (Solid State Ionics), 343-9. 204. Alimi, R.; Gerber, R. B.; Hammerich, A. D.; Kosloff, R.; Ratner, M. A., Validity of Time-Dependent Self-ConsistentField (TDSCF) Approximations for Unimolecular Dynamics s

J. Phys. Chem. C, Vol. 114, No. 48, 2010 20305 A Test for Photodissociation of the Xe-Hi Cluster. J. Chem. Phys. 1990, 93, (9), 6484-6490. 205. Doan, K. E.; Heyen, B. J.; Ratner, M. A.; Shriver, D. F., Influence of Cryptands and Crown Ethers on Ion-Transport and Vibrational-Spectra of Polymer-Salt Complexes. Chem. Mater. 1990, 2, (5), 539-545. 206. Druger, S. D.; Ratner, M. A.; Nitzan, A., Charge Carrier Mobility in Polymer Materials s Mechanisms in Polymer Electrolytes, and Relationships to Electronic Conductors. Mol. Cryst. Liq. Cryst. 1990, 190, 171-183. 207. Druger, S. D.; Ratner, M. A.; Nitzan, A.; Skinner, D. W., Frequency-Dependent Diffusion in a Spherical Cavity s The Effects of Domain-Structure on Ionic-Conduction in Polymer Electrolytes. J. Chem. Phys. 1990, 92, (7), 4491-4500. 208. Gerber, R. B.; Horn, T. R.; Williams, C. J.; Ratner, M. A., Vibrational states of van der Waals and hydrogen-bonded clusters: a self-consistent field approach. NATO ASI Series, Series B: Physics 1990, 227, (Dyn. Polyat. Van der Waals Complexes), 343-354. 209. Hammerich, A. D.; Kosloff, R.; Ratner, M. A., QuantumMechanical Reactive Scattering by a Multiconfigurational TimeDependent Self-Consistent Field (MCTDSCF) Approach. Chem. Phys. Lett. 1990, 171, (1-2), 97-108. 210. Hoffman, B. M.; Ratner, M. A.; Wallin, S. A., Energetics and Dynamics of Gated Reactions s Control of Observed Rates by Conformational Interconversion. AdV. Chem. Ser. 1990, (226), 125-146. 211. Kanis, D. R.; Ratner, M. A.; Marks, T. J., Description of Quadratic Optical Nonlinearities for Transition-Metal Organometallic Chromophores Using an Scf-LCAO MECI Formalism. J. Am. Chem. Soc. 1990, 112, (22), 8203-8204. 212. Kosloff, R.; Ratner, M. A., Superexchange-Assisted Through-Bridge Electron-Transfer s Electronic and Dynamic Aspects. Isr. J. Chem. 1990, 30, (1-2), 45-58. 213. Li, D. Q.; Ratner, M. A.; Marks, T. J.; Zhang, C. H.; Yang, J.; Wong, G. K., Chromophoric Self-Assembled Multilayers s Organic Superlattice Approaches to Thin-Film Nonlinear Optical-Materials. J. Am. Chem. Soc. 1990, 112, (20), 7389-7390. 214. Ratner, M. A., Bridge-Assisted Electron-Transfer s Effective Electronic Coupling. J. Phys. Chem. 1990, 94, (12), 4877-4883. 215. Ratner, M. A., Nonadiabatic electron transfer: some dynamical and electronic extensions of standard rate expressions. Jerusalem Symposia on Quantum Chemistry and Biochemistry 1990, 22, (Perspect. Photosynth.), 185-210. 216. Romanko, W. R.; Ratner, M. A.; Carr, S. H., OneDimensional Tunneling-Limited Conductivity of Discrete, Ordered Conducting Particles Dispersed in a Matrix. Solid State Commun. 1990, 75, (1), 25-28. 217. Silverberg, M.; Ratner, M. A.; Granek, R.; Nitzan, A., Tracer Diffusion of Interacting Particles on Incomplete Lattices s Effective Medium Approximation. J. Chem. Phys. 1990, 93, (5), 3420-3426. 218. Bowman, J. M.; Ratner, M. A., Editors, AdVances in Molecular Vibrations and Collision Dynamics, 1B ed.1991; p 341. 219. Dai, D. R.; Hubbard, M. A.; Li, D.; Park, J.; Ratner, M. A.; Marks, T. J.; Yang, J.; Wong, G. K., Chromophore Polymer Assemblies for Nonlinear Optical-Materials s Routes to New Thin-Film Frequency-Doubling Materials. ACS Symp. Ser. 1991, 455, 226-249. 220. Doan, K. E.; Ratner, M. A.; Shriver, D. F., Synthesis and Electrical Response of Single-Ion Conducting Network

Polymers Based on Sodium Poly(Tetraalkoxyaluminates). Chem. Mater. 1991, 3, (3), 418-423. 221. Forsyth, M.; Payne, V. A.; Ratner, M. A.; De Leeuw, S. W.; Shriver, D. F., MD studies of transport in polymer-salt complexes: a progress report. Materials Research Society Symposium Proceedings 1991, 210, (Solid State Ionics 2), 203-209. 222. Forsyth, M.; Zur Loye, H. C.; Lerner, M.; Tipton, A.; Degroot, D. C.; Kannewurf, C. R.; Ratner, M.; Shriver, D. F., Characterization of polyiodide-polymer complexes by resonance Raman spectroscopy. Materials Research Society Symposium Proceedings 1991, 210, (Solid State Ionics 2), 215-220. 223. Horn, T. R.; Gerber, R. B.; Valentini, J. J.; Ratner, M. A., Vibrational-States and Structure of Ar3 s The Role of 3-Body Forces. J. Chem. Phys. 1991, 94, (10), 6728-6736. 224. Kanis, D. R.; Ratner, M. A.; Marks, T. J.; Zerner, M. C., Nonlinear Optical Characteristics of Novel Inorganic Chromophores Using the Zindo Formalism. Chem. Mater. 1991, 3, (1), 19-22. 225. Klosek, M. M.; Hoffman, B. M.; Matkowsky, B. J.; Nitzan, A.; Ratner, M. A.; Schuss, Z., Diffusion-Theory of Multidimensional Activated Rate-Processes s The Role of Anisotropy s Reply. J. Chem. Phys. 1991, 95, (2), 1425-1426. 226. Nitzan, A.; Granek, R.; Ratner, M., Mechanical properties of dynamically disordered networks. Journal of NonCrystalline Solids 1991, 131-133, (Pt. 2), 1018-1021. 227. Ratner, M. A., Polymer solid electrolytes: charge transport mechanisms. Materials Forum 1991, 15, (1), 1-15. 228. Ratner, M. A.; Gerber, R. B.; Horn, T. R.; Williams, C. J., Static Self-Consistent field methods for anharmonic problems: an update. AdVances in Molecular Vibrations and Collision Dynamics 1991, 1A, 215-253. 229. Ratner, M. A.; Nitzan, A., Polymer electrolytes: hopping, domain structures and frequency-dependent conductivity. Materials Research Society Symposium Proceedings 1991, 210, (Solid State Ionics 2), 109-117. 230. Todd, M. D.; Mikkelsen, K. V.; Hupp, J. T.; Ratner, M. A., Self-Trapping, Bridge Assistance, Superexchange and Intramolecular Electron-Transfer s Some Observations. New J. Chem. 1991, 15, (2-3), 97-105. 231. Dahlseid, T. A.; Kappes, M. M.; Pople, J. A.; Ratner, M. A., Ground-State Properties and Optical-Response of LiXNa4-X, X)0-4 s An Ab initio Study. J. Chem. Phys. 1992, 96, (7), 4924-4933. 232. Dibella, S.; Ratner, M. A.; Marks, T. J., Design of Chromophoric Molecular Assemblies with Large 2nd-Order Optical Nonlinearities s A Theoretical-Analysis of the Role of Intermolecular Interactions. J. Am. Chem. Soc. 1992, 114, (14), 5842-5849. 233. Forsyth, M.; Payne, V. A.; Ratner, M. A.; Deleeuw, S. W.; Shriver, D. F., Molecular-Dynamics Simulations of Highly Concentrated Salt-Solutions s Structural and Transport Effects in Polymer Electrolytes. Solid State Ionics 1992, 53-56, 1011-1026. 234. Hammerich, A. D.; Kosloff, R.; Ratner, M. A., Chemistry in Strong Laser Fields s An Example from Methyl-Iodide Photodissociation. J. Chem. Phys. 1992, 97, (9), 6410-6431. 235. Kanis, D. R.; Marks, T. J.; Ratner, M. A., Calculation of Quadratic Hyperpolarizabilities for Organic π-Electron Chromophores s Molecular-Geometry Sensitivity of 2nd-Order Nonlinear Optical-Response. Int. J. Quantum Chem. 1992, 43, (1), 61-82. 236. Kanis, D. R.; Ratner, M. A.; Marks, T. J., Calculation and Electronic Description of Quadratic Hyperpolarizabilities

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s Toward a Molecular Understanding of NLO Responses in Organotransition Metal Chromophores. J. Am. Chem. Soc. 1992, 114, (26), 10338-10357. 237. Li, D.; Firestone, M.; Kanis, D. R.; Shriver, D. F.; Marks, T. J.; Ratner, M. A., Polymer nanomaterials: ionic conductivity, relaxation, and chromophore nonlinear optics. Nanostruct. Based Mol. Mater. 1992, 125-151. 238. Li, D. Q.; Marks, T. J.; Ratner, M. A., Nonlinear Optical Phenomena in Conjugated Organic Chromophores s Theoretical Investigations Via a π-Electron Formalism. J. Phys. Chem. 1992, 96, (11), 4325-4336. 239. Mirkin, C. A.; Ratner, M. A., Molecular Electronics. Annu. ReV. Phys. Chem. 1992, 43, 719-754. 240. Barcilon, V.; Chen, D. P.; Eisenberg, R. S.; Ratner, M. A., Barrier Crossing with Concentration Boundary-Conditions in Biological Channels and Chemical-Reactions. J. Chem. Phys. 1993, 98, (2), 1193-1212. 241. Dibella, S.; Fragala, I. L.; Ratner, M. A.; Marks, T. J., Electron-Donor Acceptor Complexes as Potential High-Efficiency 2nd-Order Nonlinear Optical-Materials s A Computational Investigation. J. Am. Chem. Soc. 1993, 115, (2), 682-686. 242. Forsyth, M.; Shriver, D. F.; Ratner, M. A.; Degroot, D. C.; Kannewurf, C. R., Conductivity Percolation in Polyiodide Polymer Complexes. Chem. Mater. 1993, 5, (8), 1073-1077. 243. Horn, T. R.; Gerber, R. B.; Ratner, M. A., VibrationalStates of ArCO2 s Analysis of an Internal Dynamic Transition Using Self-Consistent Field Techniques. J. Phys. Chem. 1993, 97, (13), 3151-3156. 244. Lewis, F. D.; Salvi, G. D.; Kanis, D. R.; Ratner, M. A., Electronic-Structure and Spectroscopy of Nickel(II), Palladium(II), and Platinum(II) Acetylacetonate Complexes. Inorg. Chem. 1993, 32, (7), 1251-1258. 245. Lonergan, M. C.; Perram, J. W.; Ratner, M. A.; Shriver, D. F., Monte-Carlo Investigations of Coulombic Correlations in Lattice Gas Models. J. Chem. Phys. 1993, 98, (6), 4937-4947. 246. Payne, V. A.; Forsyth, M.; Kolafa, J.; Ratner, M. A.; Deleeuw, S. W., Dipole Time-Correlation Functions of the Stockmayer Fluid in the Microcanonical and Canonical Ensembles. J. Phys. Chem. 1993, 97, (40), 10478-10485. 247. Todd, M. D.; Nitzan, A.; Ratner, M. A., ElectronTransfer Via Superexchange s A Time-Dependent Approach. J. Phys. Chem. 1993, 97, (1), 29-33. 248. Vekhter, B.; Ratner, M. A.; Gerber, R. B., Dynamic Mean-Field Models with Correlated Modes. J. Chem. Phys. 1993, 99, (10), 7916-7925. 249. Cheong, A.; Roitberg, A. E.; Mujica, V.; Ratner, M. A., Resonances and Interference Effects on the Effective Electronic Coupling in Electron-Transfer. Journal of Photochemistry and Photobiology, A 1994, 82, (1-3), 81-86. 250. Dahlseid, T. A.; Pople, J. A.; Ratner, M. A.; Kappes, M. M., Impurity Doping of a Simple Metal Cluster s An AbInitio Study of Li9F. J. Phys. Chem. 1994, 98, (36), 8851-8857. 251. Dibella, S.; Fragala, I. L.; Ratner, M. A.; Marks, T. J., The Role of Intermolecular Interactions in Molecular Electronics s Computational Design of Architectures with Large 2nd-Order Optical Nonlinearities. Molecular and Biomolecular Electronics 1994, 240, 223-241. 252. Dibella, S.; Marks, T. J.; Ratner, M. A., EnvironmentalEffects on Nonlinear-Optical Chromophore Performance s Calculation of Molecular Quadratic Hyperpolarizabilities in Solvating Media. J. Am. Chem. Soc. 1994, 116, (10), 4440-4445. 253. Hammerich, A. D.; Nitzan, A.; Ratner, M. A., FourierAnalysis, Correlation-Functions and Nonadiabatic Electron-

Transfer s Wavepackets and Exact Representations. Theor. Chim. Acta 1994, 89, (5-6), 383-399. 254. Hupp, J. T.; Lyon, L. A.; Ratner, M. A., Ion modulated electroactiVity in thin film metallopolymers. Dept. of Chemistry, Northwestern Univ., Evanston, IL, USA, 1994; p 11. 255. Kanis, D. R.; Lacroix, P. G.; Ratner, M. A.; Marks, T. J., Electronic-Structure and Quadratic Hyperpolarizabilities in Organotransition-Metal Chromophores Having Weakly Coupled π-Networks s Unusual Mechanisms for 2nd-Order Response. J. Am. Chem. Soc. 1994, 116, (22), 10089-10102. 256. Kanis, D. R.; Marks, T. J.; Ratner, M. A., Calculation and electronic description of molecular quadratic hyperpolarizabilities employing the ZINDO-SOS quantum chemical formalism. Chromophore architecture and substituent effects. MCLC S&T, Section B: Nonlinear Optics 1994, 6, (3-4), 317-335. 257. Kanis, D. R.; Ratner, M. A.; Marks, T. J., Design and Construction of Molecular Assemblies with Large 2nd-Order Optical Nonlinearities s Quantum-Chemical Aspects. Chem. ReV. 1994, 94, (1), 195-242. 258. Kemp, M.; Mujica, V.; Ratner, M. A., Molecular Electronics s Disordered Molecular Wires. J. Chem. Phys. 1994, 101, (6), 5172-5178. 259. Lonergan, M. C.; Nitzan, A.; Ratner, M. A., IonicDiffusion in Dynamically-Disordered Materials s Motion on a Renewing, Percolative Lattice. J. Mol. Liq. 1994, 60, (1-3), 269-288. 260. Lundquist, P. M.; Yitzchaik, S.; Zhang, T. G.; Kanis, D. R.; Ratner, M. A.; Marks, T. J.; Wong, G. K., Dispersion of 2nd-Order Optical Nonlinearity in Chromophoric Self-Assembled Films by Optical Parametric Amplification s Experiment and Theory. Appl. Phys. Lett. 1994, 64, (17), 2194-2196. 261. Marks, T. J.; Wong, G. K.; Ratner, M. A., Rational design, construction, and processing of high-performance nonlinear, optical materials. Northwestern Univ., Evanston, IL, USA, 1994; p 14. 262. McCoy, A. B.; Gerber, R. B.; Ratner, M. A., A Quantitative Approximation for the Quantum Dynamics of Hydrogen-Transfer s Transition-State Dynamics and Decay in ClHCl. J. Chem. Phys. 1994, 101, (3), 1975-1987. 263. Mujica, V.; Kemp, M.; Ratner, M. A., Electron Conduction in Molecular Wires. 1. A Scattering Formalism. J. Chem. Phys. 1994, 101, (8), 6849-6855. 264. Mujica, V.; Kemp, M.; Ratner, M. A., Electron Conduction in Molecular Wires. 2. Application to Scanning-TunnelingMicroscopy. J. Chem. Phys. 1994, 101, (8), 6856-6864. 265. Nitzan, A.; Ratner, M. A., Conduction in Polymers s Dynamic Disorder Transport. J. Phys. Chem. 1994, 98, (7), 1765-1775. 266. Patashinski, A. Z.; Ratner, M. A., Orientation Motion in Glassy-Polymers. J. Chem. Phys. 1994, 101, (7), 6330-6337. 267. Payne, V. A.; Forsyth, M.; Ratner, M. A.; Shriver, D. F.; Deleeuw, S. W., Highly Concentrated Salt-Solutions s Molecular-Dynamics Simulations of Structure and Transport. J. Chem. Phys. 1994, 100, (7), 5201-5210. 268. Roitberg, A. E.; Gerber, R. B.; Ratner, M. A., A Perturbed-Mean-Field Approach to the Decay-Rates of Excited Vibrational-States Is Extended Systems s An Application to I-2(Ne)(N). J. Chem. Phys. 1994, 100, (6), 4355-4366. 269. Shriver, D. F.; Ratner, M. A., Fundamental studies of polyphosphazene and polysiloxane polyelectrolytes for electrochemical deVices. Dept. of Chemistry, Northwestern Univ., Evanston, IL, USA, 1994; p 9.

J. Phys. Chem. C, Vol. 114, No. 48, 2010 20307 270. Tipton, A. L.; Lonergan, M. C.; Ratner, M. A.; Shriver, D. F.; Wong, T. T. Y.; Han, K., Conductivity and DielectricConstant of PPO and PPO-Based Solid Electrolytes from DC to 6 Ghz. J. Phys. Chem. 1994, 98, (15), 4148-4154. 271. Todd, M. D.; Nitzan, A.; Ratner, M. A.; Hupp, J. T., Electron-Transfer Rates from Time-Dependent CorrelationFunctions s Wavepacket Dynamics, Solvent Effects, and Applications. Journal of Photochemistry and Photobiology, A 1994, 82, (1-3), 87-101. 272. Vekhter, B. G.; Ratner, M. A., Spatial and Temporal Decay of Localized-Electrons in Solids s One-Dimensional Model. J. Chem. Phys. 1994, 101, (11), 9710-9715. 273. Yitzchaik, S.; Lundquist, P. M.; Lin, W.; Kanis, D. R.; Ratner, M. A.; Marks, T. J.; Wong, G. K., Frequency-Dependent second harmonic generation in acentric chromophoric Selfassembled NLO materials.. Materials Research Society Symposium Proceedings 1994, 351, (Molecularly Designed Ultrafine/ Nanostructured Materials), 119-125. 274. Albert, I. D. L.; Dibella, S.; Kanis, D. R.; Marks, T. J.; Ratner, M. A., Solvent Effects on the Molecular Quadratic Hyperpolarizabilities. Polymers for Second-Order Nonlinear Optics 1995, 601, 57-65. 275. Dibella, S.; Fragala, I.; Ratner, M. A.; Marks, T. J., Chromophore Environmental-Effects in Saltlike NonlinearOptical Materials s A Computational Study of Architecture Anion 2nd-Order Response Relationships in High-Beta Stilbazolium Self-Assembled Films. Chem. Mater. 1995, 7, (2), 400-404. 276. Dibella, S.; Lanza, G.; Fragala, I.; Marks, T. J.; Ratner, M. A., An Effective Core Potential Ab-Initio Study of ElectronicStructure and Bandwidth-Charge Transport Relationships in Low-Dimensional, Partially Oxidized Palladium Glyoximates. Inorg. Chem. 1995, 34, (8), 1983-1987. 277. Firestone, M. A.; Park, J.; Minami, N.; Ratner, M. A.; Marks, T. J.; Lin, W. P.; Wong, G. K., ChromophoreFunctionalized Glassy-Polymers with Large 2nd-Order NonlinearOptical Responses s Synthesis, Characterization, and Architecture-Processing-Response Characteristics of Poly(pHydroxystyrenes) Functionalized with Chiral Chromophoric Side-Chains. Macromolecules 1995, 28, (7), 2247-2259. 278. Firestone, M. A.; Ratner, M. A.; Marks, T. J., ElectricField Poling in Polymeric Nonlinear-Optical Materials s Relaxation Dynamics, Model, and Experiment. Macromolecules 1995, 28, (18), 6296-6310. 279. Firestone, M. A.; Ratner, M. A.; Marks, T. J.; Lin, W. P.; Wong, G. K., Chromophore-Functionalized Glassy-Polymers with Large 2nd-Order Nonlinear-Optical Responses s Transient Dynamics and Local Microstructure of Poly(p-Hydroxystyrenes) as Assessed by In-Situ 2nd-Harmonic Generation Techniques. Macromolecules 1995, 28, (7), 2260-2269. 280. Kanis, D. R.; Wong, J. S.; Marks, T. J.; Ratner, M. A.; Zabrodsky, H.; Keinan, S.; Avnir, D., Continuous Symmetry Analysis of Myperpolarizabilities s Characterization of the 2ndOrder Nonlinear-Optical Response of Distorted Benzene. J. Phys. Chem. 1995, 99, (28), 11061-11066. 281. Lonergan, M. C.; Nitzan, A.; Ratner, M. A.; Shriver, D. F., Dynamically Disordered Hopping, Glass-Transition, and Polymer Electrolytes. J. Chem. Phys. 1995, 103, (8), 3253-3261. 282. Lonergan, M. C.; Ratner, M. A.; Shriver, D. F., Cryptand Addition to Polyelectrolytes s A Means of Conductivity Enhancement and a Probe of Ionic Interactions. J. Am. Chem. Soc. 1995, 117, (8), 2344-2350. 283. Lonergan, M. C.; Shriver, D. F.; Nitzan, A.; Ratner, M. A., The mechanism and modeling of conductivity in polymer

electrolytes. Materials Research Society Symposium Proceedings 1995, 369, (Solid State Ionics IV), 245-262. 284. Lonergan, M. C.; Shriver, D. F.; Ratner, M. A., Polymer Electrolytes s The Importance of Ion-Ion Interactions in Diffusion Dominated Behavior. Electrochim. Acta 1995, 40, (13-14), 2041-2048. 285. Lyon, L. A.; Ratner, M. A.; Hupp, J. T., Ion Modulated Electroactivity in Thin-Film Polymers Derived from Bipyridyl and Phenanthroline Complexes of Iron. Journal of Electroanalytical Chemistry 1995, 387, (1-2), 109-113. 286. Marks, T. J.; Ratner, M. A., Design, Synthesis, and Properties of Molecule-Based Assemblies with Large 2nd-Order Optical Nonlinearities. Angewandte Chemie, International Edition English 1995, 34, (2), 155-173. 287. Patashinski, A. Z.; Ratner, M. A., Orientation relaxation in glassy polymers .2. Dipole-size spectroscopy and short-time kinetics. J. Chem. Phys. 1995, 103, (24), 10779-10789. 288. Payne, V. A.; Lonergan, M. C.; Forsyth, M.; Ratner, M. A.; Shriver, D. F.; Deleeuw, S. W.; Perram, J. W., Simulations of Structure and Transport in Polymer Electrolytes. Solid State Ionics 1995, 81, (3-4), 171-181. 289. Payne, V. A.; Xu, J. H.; Forsyth, M.; Ratner, M. A.; Shriver, D. F.; Deleeuw, S. W., Molecular-Dynamics Simulations of Ion Clustering and Conductivity in NaI/Ether Solutions. 1. Effect of Ion Charge. J. Chem. Phys. 1995, 103, (19), 8734-8745. 290. Payne, V. A.; Xu, J. H.; Forsyth, M.; Ratner, M. A.; Shriver, D. F.; Deleeuw, S. W., Molecular-Dynamics Simulations of Ion Clustering and Conductivity in NaI/Ether Solutions. 2. Effect of Ion Concentration. J. Chem. Phys. 1995, 103, (19), 8746-8755. 291. Payne, V. A.; Xu, J. H.; Forsyth, M.; Ratner, M. A.; Shriver, D. F.; Deleeuw, S. W., Ion Clustering in MolecularDynamics Simulations of Sodium-Iodide Solutions. Electrochim. Acta 1995, 40, (13-14), 2087-2091. 292. Ratner, M. A., Electronic structure models: computations, chemical insights and appropriateness. Structure and Dynamics of Atoms and Molecules: Conceptual Trends 1995, 183-212. 293. Roitberg, A.; Gerber, R. B.; Elber, R.; Ratner, M. A., Anharmonic Wave-Functions of Proteins s Quantum SelfConsistent-Field Calculations of BPTI. Science 1995, 268, (5215), 1319-1322. 294. Vekhter, B. G.; Ratner, M. A., Electron-Transfer in Mixed-Valence Clusters s Spin-Dependent Dielectric Loss and Hamiltonian Parameters. J. Phys. Chem. 1995, 99, (9), 2656-2661. 295. Vekhter, B. G.; Ratner, M. A., Energy and Charge Trapping by Localized Vibrations s Electron-Vibrational Coupling in Anharmonic Lattices. Phys. ReV. B 1995, 51, (6), 3469-3475. 296. Albert, I. D. L.; Marks, T. J.; Ratner, M. A., Rational design of molecules with large hyperpolarizabilities. Electric field, solvent polarity, and bond length alternation effects on merocyanine dye linear and nonlinear optical properties. J. Phys. Chem. 1996, 100, (23), 9714-9725. 297. Albert, I. D. L.; Marks, T. J.; Ratner, M. A., Effect of higher excited configurations on the linear and nonlinear optical properties of organic molecules. Nonlinear Optical Materials s Theory and Modeling 1996, 628, 116-132. 298. Baekdal, L.; Joosen, W.; Larsen, T.; Kolafa, J.; Ovesen, J. H.; Perram, J. W.; Petersen, H. G.; Bywater, R.; Ratner, M., The object-oriented development of a parallel application in protein dynamics: why we need software tools for HPCN

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applications. Computer Physics Communications 1996, 97, (1-2, High-Performance Computing in Science), 124-135. 299. Barbara, P. F.; Meyer, T. J.; Ratner, M. A., Contemporary issues in electron transfer research. J. Phys. Chem. 1996, 100, (31), 13148-13168. 300. DiBella, S.; Fragala, I.; Marks, T. J.; Ratner, M. A., Large second-order optical nonlinearities in open-shell chromophores. Planar metal complexes and organic radical ion aggregates. J. Am. Chem. Soc. 1996, 118, (50), 12747-12751. 301. Fredj, E.; Gerber, R. B.; Ratner, M. A., Semiclassical molecular dynamics simulations of low-temperature clusters: Applications to (Ar)13; (Ne)13; (H2O)n, n)2,3,5. J. Chem. Phys. 1996, i, (3), 1121-1130. 302. Hoffman, B. M.; Ratner, M. A., Reorganization energies and rate constants for electron reactions in glass-forming media and proteins. Inorganica Chimica Acta 1996, 243, (1-2), 233-238. 303. Kemp, M.; Roitberg, A.; Mujica, V.; Wanta, T.; Ratner, M. A., Molecular wires: Extended coupling and disorder effects. J. Phys. Chem. 1996, 100, (20), 8349-8355. 304. Liu, H. J.; Hupp, J. T.; Ratner, M. A., Electronic structure and spectroscopy of cadmium thiolate clusters. J. Phys. Chem. 1996, 100, (30), 12204-12213. 305. Liu, H. J.; Hupp, J. T.; Ratner, M. A., Electronic structure and spectroscopy of cadmium sulfide clusters. Dept. Chem., Northwestern Univ., Evanston, IL, USA, 1996; p 41. 306. Mujica, V.; Kemp, M.; Roitberg, A.; Ratner, M., Current-voltage characteristics of molecular wires: Eigenvalue staircase. J. Chem. Phys. 1996, 104, (18), 7296-7305. 307. Norris, L. S.; Ratner, M. A.; Roitberg, A. E.; Gerber, R. B., Moller-Plesset perturbation theory applied to vibrational problems. J. Chem. Phys. 1996, 105, (24), 11261-11267. 308. Patashinski, A. Z.; Ratner, M. A.; Pines, V., Nonlinear dynamics and nucleation kinetics in near-critical liquids. NASA Conference Publication 1996, 3338, (Third Microgravity Fluid Physics Conference, 1996), 81-85. 309. Perram, J. W.; Ratner, M. A., Simulations at conducting interfaces: Boundary conditions for electrodes and electrolytes. J. Chem. Phys. 1996, 104, (13), 5174-5180. 310. Ratner, M. A.; Verkhovtseva, E. T.; Ratner, A. M., Size dependences of electronic spectra of rare-gas clusters. Journal of Luminescence 1996, 68, (5), 255-264. 311. Yoon, D. I.; Selmarten, D. C.; Lu, H.; Liu, H. J.; Mottley, C.; Ratner, M. A.; Hupp, J. T., Spectroscopic and photophysical studies of apparent cluster-to-organic-acceptor charge transfer in a molecular cadmium sulfide assembly. Chem. Phys. Lett. 1996, 251, (1-2), 84-89. 312. Mujica, V.; Kemp, M.; Roitberg, A.; Ratner, M., A model for coulomb interaction in electron transport in onedimensional mesoscopic devices.. Condensed Matter Theories 1996 319,(11), 261-272. 313. Albert, I. D. L.; Marks, T. J.; Ratner, M. A., Large molecular hyperpolarizabilities. Quantitative analysis of aromaticity and auxiliary donor-acceptor effects. J. Am. Chem. Soc. 1997, 119, (28), 6575-6582. 314. Albert, I. D. L.; Marks, T. J.; Ratner, M. A., Conformationally-induced geometric electron localization. Interrupted conjugation, very large hyperpolarizabilities, and sizable infrared absorption in simple twisted molecular chromophores. J. Am. Chem. Soc. 1997, 119, (13), 3155-3156. 315. Davis, W. B.; Wasielewski, M. R.; Ratner, M. A.; Mujica, V.; Nitzan, A., Electron transfer rates in bridged molecular systems: A phenomenological approach to relaxation. J. Phys. Chem. A 1997, 101, (35), 6158-6164.

316. DiBella, S.; Lanza, G.; Fragala, I.; Yitzchaik, S.; Ratner, M. A.; Marks, T. J., Charge distribution and second-order nonlinear optical response of charged centrosymmetric chromophore aggregates. An ab initio electronic structure study of p-nitroaniline dimers. J. Am. Chem. Soc. 1997, 119, (13), 3003-3006. 317. Forsyth, M.; Tipton, A. L.; Shriver, D. F.; Ratner, M. A.; MacFarlane, D. R., Ionic conductivity in poly(diethylene glycolcarbonate)/sodium triflate complexes. Solid State Ionics 1997, 99, (3-4), 257-261. 318. Jortner, J.; Bixon, M.; Ratner, M. A., Electron transfer dynamics.ProceedingsoftheIndianAcademyofSciences-Chemical Sciences 1997, 109, (6), 365-377. 319. Kosloff, R.; Ratner, M. A.; Davis, W. B., Dynamics and relaxation in interacting systems: Semigroup methods. J. Chem. Phys. 1997, 106, (17), 7036-7043. 320. Patashinski, A. Z.; Mitus, A. C.; Ratner, M. A., Towards understandingthelocalstructureofliquids.PhysicsReports-ReView Section of Physics Letters 1997, 288, (1-6), 409-434. 321. Patashinski, A. Z.; Ratner, M. A., Inherent amorphous structures and statistical mechanics of melting. J. Chem. Phys. 1997, 106, (17), 7249-7256. 322. Roitberg, A. E.; Gerber, R. B.; Ratner, M. A., A vibrational eigenfunction of a protein: Anharmonic coupledmode ground and fundamental excited states of BPTI. J. Phys. Chem. B 1997, 101, (9), 1700-1706. 323. Albert, I. D. L.; Marks, T. J.; Ratner, M. A., Remarkable NLO response and infrared absorption in simple twisted molecular π-chromophores. J. Am. Chem. Soc. 1998, 120, (43), 11174-11181. 324. Albert, I. D. L.; Marks, T. J.; Ratner, M. A., Large molecular hyperpolarizabilities in “push-pull” porphyrins. Molecular planarity and auxiliary donor-acceptor effects. Chem. Mater. 1998, 10, (3), 753-762. 325. Alivisatos, A. P.; Barbara, P. F.; Castleman, A. W.; Chang, J.; Dixon, D. A.; Klein, M. L.; McLendon, G. L.; Miller, J. S.; Ratner, M. A.; Rossky, P. J.; Stupp, S. I.; Thompson, M. E., From molecules to materials: Current trends and future directions. AdV. Mater. 1998, 10, (16), 1297-1336. 326. Burin, A. L.; Ratner, M. A., Spin effects on the luminescence yield of organic light emitting diodes. J. Chem. Phys. 1998, 109, (14), 6092-6102. 327. Davis, W. B.; Svec, W. A.; Ratner, M. A.; Wasielewski, M. R., Molecular-wire behaviour in p-phenylenevinylene oligomers. Nature 1998, 396, (6706), 60-63. 328. Davis, W. B.; Wasielewski, M. R.; Kosloff, R.; Ratner, M. A., Semigroup representations, site couplings, and relaxation in quantum systems. J. Phys. Chem. A 1998, 102, (47), 9360-9366. 329. DeLeeuw, S. W.; Solvaeson, D.; Ratner, M. A.; Michl, J., Molecular dipole chains: Excitations and dissipation. J. Phys. Chem. B 1998, 102, (20), 3876-3885. 330. Dick, L. A.; Malfant, I.; Kuila, D.; Nebolsky, S.; Nocek, J. M.; Hoffman, B. M.; Ratner, M. A., Cryogenic electron tunneling within mixed-metal hemoglobin hybrids: Protein glassing and electron-transfer energetics. J. Am. Chem. Soc. 1998, 120, (44), 11401-11407. 331. Evans, D. G.; Nitzan, A.; Ratner, M. A., Photoinduced electron transfer in mixed-valence compounds: Beyond the golden rule regime. J. Chem. Phys. 1998, 108, (15), 6387-6393. 332. Fredj, E.; Gerber, R. B.; Ratner, M. A., Quantum mechanical simulations of inelastic scattering in collisions of large clusters: Ar + (H2O)11. J. Chem. Phys. 1998, 109, (12), 4833-4842.

J. Phys. Chem. C, Vol. 114, No. 48, 2010 20309 333. Hudgins, R. R.; Ratner, M. A.; Jarrold, M. F., Design of helices that are stable in vacuo. J. Am. Chem. Soc. 1998, 120, (49), 12974-12975. 334. Rassolov, V. A.; Pople, J. A.; Ratner, M. A.; Windus, T. L., 6-31G* basis set for atoms K through Zn. J. Chem. Phys. 1998, 109, (4), 1223-1229. 335. Ratner, M. A.; Davis, B.; Kemp, M.; Mujica, V.; Roitberg, A.; Yaliraki, S., Molecular wires: Charge transport, mechanisms, and control. Molecular Electronics: Science and Technology 1998, 852, 22-37. 336. Remacle, F.; Levine, R. D.; Ratner, M. A., Charge directed reactivity: a simple electronic model, exhibiting site selectivity, for the dissociation of ions. Chem. Phys. Lett. 1998, 285, (1-2), 25-33. 337. Schofield, J.; Ratner, M. A., Monte Carlo methods for short polypeptides. J. Chem. Phys. 1998, 109, (20), 9177-9191. 338. Seong, J.; Sun, H.; Ratner, M. A.; Schatz, G. C.; Gerber, R. B., Vibrational predissociation rates and final state distributions for He-ICI and He-I2 using a computationally simple method. J. Phys. Chem. A 1998, 102, (47), 9345-9352. 339. Sim, E.; Patashinski, A. Z.; Ratner, M. A., Glass formation and local disorder: Amorphization in planar clusters. J. Chem. Phys. 1998, 109, (18), 7901-7906. 340. Son, L. D.; Rusakov, G. M.; Patashinski, A. Z.; Ratner, M. A., Modeling melting in binary systems. Physica A 1998, 248, (3-4), 305-322. 341. Vance, F. W.; Karki, L.; Reigle, J. K.; Hupp, J. T.; Ratner, M. A., Aspects of intervalence charge transfer in cyanide-bridged systems: Modulated electric field assessment of distances, polarizability changes, and anticipated first hyperpolarizability characteristics. J. Phys. Chem. A 1998, 102, (43), 8320-8324. 342. Yaliraki, S. N.; Ratner, M. A., Molecule-interface coupling effects on electronic transport in molecular wires. J. Chem. Phys. 1998, 109, (12), 5036-5043. 343. Ashkenazi, G.; Kosloff, R.; Ratner, M. A., Photoexcited electron transfer: Short-time dynamics and turnover control by dephasing, relaxation, and mixing. J. Am. Chem. Soc. 1999, 121, (14), 3386-3395. 344. Brudermann, J.; Buck, U.; Fredj, E.; Gerber, R. B.; Ratner, M. A., Vibrational excitation in He + (H2O)11 collisions: Quantum calculations and experiment. J. Chem. Phys. 1999, 111, (22), 10069-10076. 345. Burin, A. L.; Patashinskii, A. Z.; Ratner, M. A., A soft configuration model for wearless sliding friction. Tribology Letters 1999, 7, (2-3), 109-111. 346. Davis, W. B.; Wasielewski, M. R.; Ratner, M. A., Influence of substituents and chain length on the optical properties of poly(p-phenylenevinylene) oligomers. Int. J. Quantum Chem. 1999, 72, (4), 463-471. 347. Hudgins, R. R.; Mao, Y.; Ratner, M. A.; Jarrold, M. F., Conformations of GlynH+ and AlanH+ peptides in the gas phase. Biophys. J. 1999, 76, (3), 1591-1597. 348. Kedziora, G. S.; Pople, J. A.; Rassolov, V. A.; Ratner, M. A.; Redfern, P. C.; Curtiss, L. A., The relativistic Dirac-Coulomb-Fock effect on atomization energies. J. Chem. Phys. 1999, 110, (15), 7123-7126. 349. Lee, Y. C.; Curtiss, L. A.; Ratner, M. A.; Shriver, D. F., Computational studies of polyelectrolytes containing zeolitic fragments. J. Phys. Chem. B 1999, 103, (31), 6445-6449. 350. Mao, Y.; Ratner, M. A.; Jarrold, M. F., Molecular dynamics simulations of the charge-induced unfolding and refolding of unsolvated cytochrome c. J. Phys. Chem. B 1999, 103, (45), 10017-10021.

351. Mao, Y.; Woenckhaus, J.; Kolafa, J.; Ratner, M. A.; Jarrold, M. F., Thermal unfolding of unsolvated cytochrome c: Experiment and molecular dynamics simulations. J. Am. Chem. Soc. 1999, 121, (12), 2712-2721. 352. Mujica, V.; Nitzan, A.; Mao, Y.; Davis, W.; Kemp, M.; Roitberg, A.; Ratner, M. A., Electron transfer in molecules and molecular wires: Geometry dependence, coherent transfer, and control. In Electron Transfer s From Isolated Molecules to Biomolecules, Pt 2, 1999; Vol. 107, pp 403-429. 353. Rassolov, V. A.; Pople, J. A.; Ratner, M. A., Correlation holes in a spin-polarized dense electron gas. Phys. ReV. B 1999, 59, (24), 15625-15631. 354. Sim, E.; Patashinski, A. Z.; Ratner, M. A., Atomic classes: Rearrangement processes. J. Chem. Phys. 1999, 110, (13), 6519-6529. 355. Sim, E.; Ratner, M. A.; de Leeuw, S. W., Molecular dipole chains II. J. Phys. Chem. B 1999, 103, (41), 8663-8670. 356. Sylvester-Hvid, K. O.; Astrand, P. O.; Ratner, M. A.; Mikkelsen, K. V., Frequency-dependent molecular polarizability and refractive index: Are substituent contributions additive? J. Phys. Chem. A 1999, 103, (12), 1818-1821. 357. Sylvester-Hvid, K. O.; Mikkelsen, K. V.; Ratner, M. A., Refractive indices of molecules in vapor and liquid: Calculations on benzene. J. Phys. Chem. A 1999, 103, (42), 8447-8457. 358. Wilkie, J.; Ratner, M. A.; Gerber, R. B., Jastrow corrected time-dependent self-consistent field approximation. J. Chem. Phys. 1999, 110, (16), 7610-7621. 359. Yaliraki, S. N.; Kemp, M.; Ratner, M. A., Conductance of molecular wires: Influence of molecule-electrode binding. J. Am. Chem. Soc. 1999, 121, (14), 3428-3434. 360. Yaliraki, S. N.; Roitberg, A. E.; Gonzalez, C.; Mujica, V.; Ratner, M. A., The injecting energy at molecule/metal interfaces: Implications for conductance of molecular junctions from an ab initio molecular description. J. Chem. Phys. 1999, 111, (15), 6997-7002. 361. Albert, I. D. L.; Marks, T. J.; Ratner, M. A.; Rauh, R. D., Optical limiting chromophores. Correlation effects in computing triplet-triplet absorption energies of organic molecules. J. Phys. Chem. A 2000, 104, (4), 837-844. 362. Berlin, Y. A.; Burin, A. L.; Ratner, M. A., DNA as a molecular wire. Superlattices and Microstructures 2000, 28, (4), 241-252. 363. Berlin, Y. A.; Burin, A. L.; Ratner, M. A., On the longrange charge transfer in DNA. J. Phys. Chem. A 2000, 104, (3), 443-445. 364. Burin, A. L.; Ratner, M. A., Temperature and field dependence of the charge injection from metal electrodes into random organic media. J. Chem. Phys. 2000, 113, (10), 3941-3944. 365. Burin, A. L.; Ratner, M. A., Exciton migration and cathode quenching in organic light emitting diodes. J. Phys. Chem. A 2000, 104, (20), 4704-4710. 366. Lee, Y. C.; Curtiss, L. A.; Ratner, M. A.; Shriver, D. F., Ionic conductivity of new ambient temperature alkali metal glasses AlCl3/NaN(CN)2. Chem. Mater. 2000, 12, (6), 1634-1637. 367. Lee, Y. C.; Curtiss, L. A.; Ratner, M. A.; Shriver, D. F., Computational studies of lithium affinities for zeolitic fragments. Chem. Phys. Lett. 2000, 321, (5-6), 463-468. 368. Mao, Y.; Ratner, M. A.; Jarrold, M. F., One water molecule stiffens a protein. J. Am. Chem. Soc. 2000, 122, (12), 2950-2951. 369. Nitzan, A.; Jortner, J.; Wilkie, J.; Burin, A. L.; Ratner, M. A., Tunneling time for electron transfer reactions. J. Phys. Chem. B 2000, 104, (24), 5661-5665.

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370. Rassolov, V. A.; Pople, J. A.; Ratner, M. A., Reply to “Comment on ’Correlation holes in a spin-polarized dense electron gas’”. Phys. ReV. B 2000, 62, (3), 2232-2235. 371. Rassolov, V. A.; Ratner, M. A.; Pople, J. A., Electron correlation in chemical bonds. J. Chem. Phys. 2000, 112, (9), 4014-4019. 372. Ratner, M. A.; Johansson, P.; Shriver, D. F., Polymer electrolytes: Ionic transport mechanisms and relaxation coupling. MRS Bulletin 2000, 25, (3), 31-37. 373. Reed, M. A.; Ratner, M. A., Untitled Preface. Superlattices and Microstructures 2000, 28, (4), 239-239. 374. Ruhoff, P. T.; Ratner, M. A., Algorithms for computing Franck-Condon overlap integrals. Int. J. Quantum Chem. 2000, 77, (1), 383-392. 375. Segal, D.; Nitzan, A.; Davis, W. B.; Wasielewski, M. R.; Ratner, M. A., Electron transfer rates in bridged molecular systems 2. A steady-state analysis of coherent tunneling and thermal transitions. J. Phys. Chem. B 2000, 104, (16), 3817-3829. 376. Toutounji, M. M.; Ratner, M. A., Testing the condon approximation for electron transfer via the Mulliken-Hush model. J. Phys. Chem. A 2000, 104, (37), 8566-8569. 377. Berlin, Y. A.; Burin, A. L.; Ratner, M. A., Charge hopping in DNA. J. Am. Chem. Soc. 2001, 123, (2), 260-268. 378. Berlin, Y. A.; Burin, A. L.; Siebbeles, L. D. A.; Ratner, M. A., Conformationally gated rate processes in biological macromolecules. J. Phys. Chem. A 2001, 105, (23), 5666-5678. 379. Burin, A. L.; Berlin, Y. A.; Ratner, M. A., Semiclassical theory for tunneling of electrons interacting with media. J. Phys. Chem. A 2001, 105, (12), 2652-2659. 380. Burin, A. L.; Ratner, M. A.; Cao, H.; Chang, R. P. H., Model for a random laser. Phys. ReV. Lett. 2001, 87, (21). 381. Chelikowsky, J. R.; Ratner, M. A., Nanoscience, nanotechnology, and modeling. Comput. Sci. Eng. 2001, 3, (4), 40-41. 382. Davis, W. B.; Ratner, M. A.; Wasielewski, M. R., Conformational gating of long distance electron transfer through wire-like bridges in donor-bridge-acceptor molecules. J. Am. Chem. Soc. 2001, 123, (32), 7877-7886. 383. Dekker, C.; Ratner, M. A., Electronic properties of DNA. Physics World 2001, 14, (8), 29-33. 384. Holmlin, R. E.; Ismagilov, R. F.; Haag, R.; Mujica, V.; Ratner, M. A.; Rampi, M. A.; Whitesides, G. M., Correlating electron transport and molecular structure in organic thin films. Angewandte Chemie, International Edition 2001, 40, (12), 2316. 385. Hutchison, G. R.; Ratner, M. A.; Marks, T. J.; Naaman, R., Adsorption of polar molecules on a molecular surface. J. Phys. Chem. B 2001, 105, (15), 2881-2884. 386. Jang, J. Y.; Hong, S. H.; Schatz, G. C.; Ratner, M. A., Self-assembly of ink molecules in dip-pen nanolithography: A diffusion model. J. Chem. Phys. 2001, 115, (6), 2721-2729. 387. Johansson, P.; Ratner, M. A.; Shriver, D. F., The influence of inert oxide fillers on poly(ethylene oxide) and amorphous poly(ethylene oxide) based polymer electrolytes. J. Phys. Chem. B 2001, 105, (37), 9016-9021. 388. Jorgensen, S.; Ratner, M. A.; Mikkelsen, K. V., Nonlinear optical response of molecule in inhomogeneous solvation environment: A response theory formalism. J. Chem. Phys. 2001, 115, (17), 8185-8192. 389. Jorgensen, S.; Ratner, M. A.; Mikkelsen, K. V., Timeresolved two-photon photoemission spectroscopy of image potential states: A phenomenological approach. J. Chem. Phys. 2001, 115, (9), 4314-4321.

390. Jorgensen, S.; Ratner, M. A.; Mikkelsen, K. V., Heterogeneous solvation: An ab initio approach. J. Chem. Phys. 2001, 115, (8), 3792-3803. 391. Jorgensen, S.; Ratner, M. A.; Mikkelsen, K. V., Potential energy surfaces of image potential states. J. Chem. Phys. 2001, 114, (8), 3790-3799. 392. Jorgensen, S.; Ratner, M. A.; Mikkelsen, K. V., Wavefunctions and eigenvalues of image potential states. J. Chem. Phys. 2001, 114, (8), 3800-3808. 393. Kedziora, G. S.; Pople, J. A.; Ratner, M. A.; Redfern, P. C.; Curtiss, L. A., Scalar relativistic effects on energies of molecules containing atoms from hydrogen through argon. J. Chem. Phys. 2001, 115, (2), 718-725. 394. Lee, Y. C.; Kolafa, J.; Curtiss, L. A.; Ratner, M. A.; Shriver, D. F., Molten salt electrolytes. I. Experimental and theoretical studies of LiI/AlCl3. J. Chem. Phys. 2001, 114, (22), 9998-10009. 395. Lee, Y. C.; Price, D. L.; Curtiss, L. A.; Ratner, M. A.; Shriver, D. F., Structure of the ambient temperature alkali metal molten salt AlCl3/LiSCN. J. Chem. Phys. 2001, 114, (10), 4591-4594. 396. Lee, Y. C.; Ratner, M. A.; Shriver, D. F., Ionic conductivity in the poly(ethylene malonate)/lithium triflate system. Solid State Ionics 2001, 138, (3-4), 273-276. 397. Ling, Y.; Cao, H.; Burin, A. L.; Ratner, M. A.; Liu, C.; Chang, R. P. H., Investigation of random lasers with resonant feedback. Phys. ReV. A 2001, 64, (6). 398. Mao, Y.; Ratner, M. A.; Jarrold, M. F., Molecular dynamics simulations of the rehydration of folded and unfolded cytochrome c ions in the vapor phase. J. Am. Chem. Soc. 2001, 123, (27), 6503-6507. 399. Mujica, V.; Ratner, M. A., Current-voltage characteristics of tunneling molecular junctions for off-resonance injection. Chem. Phys. 2001, 264, (3), 365-370. 400. Pati, S. K.; Marks, T. J.; Ratner, M. A., Conformationally tuned large two-photon absorption cross sections in simple molecular chromophores. J. Am. Chem. Soc. 2001, 123, (30), 7287-7291. 401. Rassolov, V. A.; Ratner, M. A.; Pople, J. A., Semiempirical models for image electrostatics. I. Bare external charge. J. Chem. Phys. 2001, 114, (5), 2062-2066. 402. Rassolov, V. A.; Ratner, M. A.; Pople, J. A.; Redfern, P. C.; Curtiss, L. A., 6-31G*basis set for third-row atoms. J. Comput. Chem. 2001, 22, (9), 976-984. 403. Ratner, M. A., Biomolecular processes in the fast lane. Proc. Natl. Acad. Sci. U.S.A. 2001, 98, (2), 387-389. 404. Sim, E.; Patashinski, A. Z.; Ratner, M. A., Supercooling in a two-dimensional Lennard-Jones mixture. J. Chem. Phys. 2001, 114, (20), 9048-9058. 405. Snyder, J. F.; Ratner, M. A.; Shriver, D. F., Optimizing the design of polyelectrolytes using Monte Carlo simulations. J. Electrochem. Soc. 2001, 148, (8), A858-A863. 406. Xue, Y. Q.; Datta, S.; Ratner, M. A., Charge transfer and “band lineup” in molecular electronic devices: A chemical and numerical interpretation. J. Chem. Phys. 2001, 115, (9), 4292-4299. 407. Berlin, Y. A.; Burin, A. L.; Ratner, M. A., Elementary steps for charge transport in DNA: Thermal activation vs. tunneling. Chem. Phys. 2002, 275, (1-3), 61-74. 408. Burin, A. L.; Berlin, Y. A.; Patashinski, A. Z.; Ratner, M. A.; Friedrich, J., Fluctuations of conformational states in biological molecules: theory for anomalous spectral diffusion dynamics. Physica B 2002, 316, 321-323.

J. Phys. Chem. C, Vol. 114, No. 48, 2010 20311 409. Burin, A. L.; Berlin, Y. A.; Ratner, M. A., Semiclassical theory for dissipative tunneling through a molecular wire. Molecular Electronics II 2002, 960, 240-247. 410. Burin, A. L.; Ratner, M. A.; Cao, H.; Chang, S. H., Random laser in one dimension. Phys. ReV. Lett. 2002, 88, (9). 411. Chabinyc, M. L.; Chen, X. X.; Holmlin, R. E.; Jacobs, H.; Skulason, H.; Frisbie, C. D.; Mujica, V.; Ratner, M. A.; Rampi, M. A.; Whitesides, G. M., Molecular rectification in a metal-insulator-metal junction based on self-assembled monolayers. J. Am. Chem. Soc. 2002, 124, (39), 11730-11736. 412. Davis, W. B.; Ratner, M. A.; Wasielewski, M. R., Dependence of electron transfer dynamics in wire-like bridge molecules on donor-bridge energetics and electronic interactions. Chem. Phys. 2002, 281, (2-3), 333-346. 413. Gonzalez, C.; Mujica, V.; Ratner, M. A., Modeling the electrostatic potential spatial profile of molecular junctions s The influence of defects and weak links. Molecular Electronics II 2002, 960, 163-176. 414. Grozema, F. C.; Siebbeles, L. D. A.; Berlin, Y. A.; Ratner, M. A., Hole mobility in DNA: Effects of static and dynamic structural fluctuations. ChemPhysChem 2002, 3, (6), 536. 415. Grozema, F. C.; van Duijnen, P. T.; Berlin, Y. A.; Ratner, M. A.; Siebbeles, L. D. A., Intramolecular charge transport along isolated chains of conjugated polymers: Effect of torsional disorder and polymerization defects. J. Phys. Chem. B 2002, 106, (32), 7791-7795. 416. Hutchison, G. R.; Ratner, M. A.; Marks, T. J., Accurate prediction of band gaps in neutral heterocyclic conjugated polymers. J. Phys. Chem. A 2002, 106, (44), 10596-10605. 417. Jang, J. Y.; Schatz, G. C.; Ratner, M. A., Liquid meniscus condensation in dip-pen nanolithography. J. Chem. Phys. 2002, 116, (9), 3875-3886. 418. Jorgensen, S.; Ratner, M. A.; Mikkelsen, K. V., Cubic nonlinear optical response of a molecule in an inhomogeneous solvation environment: A response theory formalism. J. Chem. Phys. 2002, 116, (24), 10902-10908. 419. Jorgensen, S.; Ratner, M. A.; Mikkelsen, K. V., Electronic states of Cu(111)/C6H6. A dielectric continuum approach and a heterogeneous solvation model. Chem. Phys. 2002, 278, (1), 53-68. 420. Jungwirth, P.; Gerber, R. B.; Ratner, M. A., Quantum simulations of vibrational dephasing of molecules in a cryogenic environment: HArF in an argon cluster. Isr. J. Chem. 2002, 42, (2-3), 157-162. 421. Kosloff, R.; Ratner, M. A., Rate constant turnovers: Energy spacings and mixings. J. Phys. Chem. B 2002, 106, (33), 8479-8483. 422. Kushmerick, J. G.; Holt, D. B.; Pollack, S. K.; Ratner, M. A.; Yang, J. C.; Schull, T. L.; Naciri, J.; Moore, M. H.; Shashidhar, R., Effect of bond-length alternation in molecular wires. J. Am. Chem. Soc. 2002, 124, (36), 10654-10655. 423. Lockwood, D. M.; Ratner, M. A.; Kosloff, R., Effects of anharmonicity and electronic coupling on photoinduced electron transfer in mixed valence compounds. J. Chem. Phys. 2002, 117, (22), 10125-10132. 424. Malinsky, J. E.; Veinot, J. G. C.; Jabbour, G. E.; Shaheen, S. E.; Anderson, J. D.; Lee, P.; Richter, A. G.; Burin, A. L.; Ratner, M. A.; Marks, T. J.; Armstrong, N. R.; Kippelen, B.; Dutta, P.; Peyghambarian, N., Nanometer-scale dielectric self-assembly process for anode modification in organic lightemitting diodes. Consequences for charge injection and enhanced luminous efficiency. Chem. Mater. 2002, 14, (7), 3054-3065.

425. Mao, Y.; Burin, A. L.; Ratner, M. A.; Jarrold, M. F., A first-order transition in the charge-induced conformational changes of polymers. J. Chem. Phys. 2002, 116, (22), 9964-9974. 426. Mujica, V.; Ratner, M. A.; Goscinski, O., Partitioning technique and transport across molecular interfaces: Many-body effects. Int. J. Quantum Chem. 2002, 90, (1), 14-19. 427. Mujica, V.; Ratner, M. A.; Nitzan, A., Molecular rectification: why is it so rare? Chem. Phys. 2002, 281, (2-3), 147-150. 428. Patashinski, A. Z.; Ratner, M. A., Fluctuations in liquids and glasses. Physica A 2002, 314, (1-4), 526-529. 429. Pourtois, G.; Beljonne, D.; Cornil, J.; Ratner, M. A.; Bredas, J. L., Photoinduced electron-transfer processes along molecular wires based on phenylenevinylene oligomers: A Quantum-chemical insight. J. Am. Chem. Soc. 2002, 124, (16), 4436-4447. 430. Rassolov, V. A.; Garashchuk, S. V.; Ratner, M. A., Description of metals based on localized electrons. Chem. Phys. Lett. 2002, 363, (3-4), 219-225. 431. Snyder, J. F.; Ratner, M. A.; Shriver, D. F., Polymer electrolytes and polyelectrolytes: Monte Carlo simulations of thermal effects on conduction. Solid State Ionics 2002, 147, (3-4), 249-257. 432. Troisi, A.; Ratner, M. A., Molecular rectification through electric field induced conformational changes. J. Am. Chem. Soc. 2002, 124, (49), 14528-14529. 433. Xue, Y. Q.; Datta, S.; Ratner, M. A., First-principles based matrix Green’s function approach to molecular electronic devices: General formalism. Chem. Phys. 2002, 281, (2-3), 151-170. 434. Yaliraki, S. N.; Ratner, M. A., Interplay of topology and chemical stability on the electronic transport of molecular junctions. Molecular Electronics II 2002, 960, 153-162. 435. Basch, H.; Ratner, M. A., Binding at molecule/gold transport interfaces. I. Geometry and bonding. J. Chem. Phys. 2003, 119, (22), 11926-11942. 436. Basch, H.; Ratner, M. A., Binding at molecule/gold transport interfaces. II. Orbitals and density of states. J. Chem. Phys. 2003, 119, (22), 11943-11950. 437. Beljonne, D.; Pourtois, G.; Ratner, M. A.; Bredas, J. L., Pathways for photoinduced charge separation in DNA hairpins. J. Am. Chem. Soc. 2003, 125, (47), 14510-14517. 438. Berlin, Y. A.; Hutchison, G. R.; Rempala, P.; Ratner, M. A.; Michl, J., Charge hopping in molecular wires as a sequence of electron-transfer reactions. J. Phys. Chem. A 2003, 107, (19), 3970-3980. 439. Burin, A. L.; Cao, H.; Ratner, M. A., Understanding and control of random lasing. Physica B 2003, 338, (1-4), 212-214. 440. Burin, A. L.; Cao, H.; Ratner, M. A., Two-photon pumping of a random laser. IEEE Journal of Selected Topics in Quantum Electronics 2003, 9, (1), 124-127. 441. Burin, A. L.; Ratner, M. A., Charge injection into disordered molecular films. J. Polym. Sci., Part B: Polym. Phys. 2003, 41, (21), 2601-2621. 442. Heath, J. R.; Ratner, M. A., Molecular electronics. Physics Today 2003, 56, (5), 43-49. 443. Hutchison, G. R.; Zhao, Y. J.; Delley, B.; Freeman, A. J.; Ratner, M. A.; Marks, T. J., Electronic structure of conducting polymers: Limitations of oligomer extrapolation approximations and effects of heteroatoms. Phys. ReV. B 2003, 68, (3). 444. Jang, J.; Schatz, G. C.; Ratner, M. A., Capillary force on a nanoscale tip in dip-pen nanolithography. Phys. ReV. Lett. 2003, 90, (15).

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445. Keinan, S.; Zojer, E.; Bredas, J. L.; Ratner, M. A.; Marks, T. J., Twisted π-system electro-optic chromophores. A CIS vs. MRD-CI theoretical investigation. J. Mol. Struct.: THEOCHEM 2003, 633, (2-3), 227-235. 446. Kushmerick, J. G.; Pollack, S. K.; Yang, J. C.; Naciri, J.; Holt, D. B.; Ratner, M. A.; Shashidhar, R., Understanding charge transport in molecular electronics. Molecular Electronics III 2003, 1006, 277-290. 447. LeBard, D. N.; Lilichenko, M.; Matyushov, D. V.; Berlin, Y. A.; Ratner, M. A., Solvent reorganization energy of charge transfer in DNA hairpins. J. Phys. Chem. B 2003, 107, (51), 14509-14520. 448. Manandhar, P.; Jang, J.; Schatz, G. C.; Ratner, M. A.; Hong, S., Anomalous surface diffusion in nanoscale direct deposition processes. Phys. ReV. Lett. 2003, 90, (11). 449. Mujica, V.; Nitzan, A.; Datta, S.; Ratner, M. A.; Kubiak, C. P., Molecular wire junctions: Tuning the conductance. J. Phys. Chem. B 2003, 107, (1), 91-95. 450. Nam, J. M.; Ratner, M. A.; Liu, X. G.; Mirkin, C. A., Single-walled carbon nanotubes and C60 encapsulated by a molecular macrocycle. J. Phys. Chem. B B 2003, 107, (20), 4705-4710. 451. Nitzan, A.; Ratner, M. A., Electron transport in molecular wire junctions. Science 2003, 300, (5624), 1384-1389. 452. Snyder, J. F.; Hutchison, J. C.; Ratner, M. A.; Shriver, D. F., Synthesis of comb polysiloxane polyelectrolytes containing oligoether and perfluoroether side chains. Chem. Mater. 2003, 15, (22), 4223-4230. 453. Snyder, J. F.; Ratner, M. A.; Shriver, D. F., Ion conductivity of comb polysiloxane polyelectrolytes containing oligoether and perfluoroether sidechains. J. Electrochem. Soc. 2003, 150, (8), A1090-A1094. 454. Troisi, A.; Nitzan, A.; Ratner, M. A., A rate constant expression for charge transfer through fluctuating bridges. J. Chem. Phys. 2003, 119, (12), 5782-5788. 455. Troisi, A.; Ratner, M. A.; Nitzan, A., Vibronic effects in off-resonant molecular wire conduction. J. Chem. Phys. 2003, 118, (13), 6072-6082. 456. Tsonchev, S.; Schatz, G. C.; Ratner, M. A., Hydrophobically driven self-assembly: A geometric packing analysis. Nano Lett. 2003, 3, (5), 623-626. 457. Weiss, E. A.; Ratner, M. A.; Wasielewski, M. R., Direct measurement of singlet-triplet splitting within rodlike photogenerated radical ion pairs using magnetic field effects: Estimation of the electronic coupling for charge recombination. J. Phys. Chem. A 2003, 107, (19), 3639-3647. 458. Xue, Y. Q.; Ratner, M. A., Microscopic theory of singleelectron tunneling through molecular-assembled metallic nanoparticles. Phys. ReV. B 2003, 68, (23). 459. Xue, Y. Q.; Ratner, M. A., Application of a nonequilibrium Green’s function method to electrical transport through single molecular-assembled metallic nanoparticles. Bioinspired Nanoscale Hybrid Systems 2003, 735, 179-184. 460. Xue, Y. Q.; Ratner, M. A., Microscopic study of electrical transport through single molecules with metallic contacts: Organic molecules and finite carbon nanotube. Polymer/ Metal Interfaces and Defect Mediated Phenomena in Ordered Polymers 2003, 734, 149-154. 461. Xue, Y. Q.; Ratner, M. A., Microscopic study of electrical transport through individual molecules with metallic contacts. I. Band lineup, voltage drop, and high-field transport. Phys. ReV. B 2003, 68, (11).

462. Xue, Y. Q.; Ratner, M. A., Microscopic study of electrical transport through individual molecules with metallic contacts. II. Effect of the interface structure. Phys. ReV. B 2003, 68, (11). 463. Xue, Y. Q.; Ratner, M. A., Schottky barriers at metal-finite semiconducting carbon nanotube interfaces. Appl. Phys. Lett. 2003, 83, (12), 2429-2431. 464. Basch, H.; Ratner, M. A., Reduced basis set for the gold atom in cluster complexes. J. Comput. Chem. 2004, 25, (7), 899-906. 465. Basch, H.; Ratner, M. A., Molecular binding at gold transport interfaces. III. Field dependence of electronic properties. J. Chem. Phys. 2004, 120, (12), 5761-5770. 466. Basch, H.; Ratner, M. A., Molecular binding at gold transport interfaces. IV. Thiol chemisorption. J. Chem. Phys. 2004, 120, (12), 5771-5780. 467. Bauschlicher, C. W.; Lawson, J. W.; Ricca, A.; Xue, Y. Q.; Ratner, M. A., Current-voltage curves for molecular junctions: the effect of Cl substituents and basis set composition. Chem. Phys. Lett. 2004, 388, (4-6), 427-429. 468. Bauschlicher, C. W.; Ricca, A.; Xue, Y. Q.; Ratner, M. A., Current-voltage curves for molecular junctions: pyrene vs diphenylacetylene. Chem. Phys. Lett. 2004, 390, (1-3), 246-249. 469. Berlin, Y. A.; Kurnikov, I. V.; Beratan, D.; Ratner, M. A.; Burin, A. L., DNA electron transfer processes: Some theoretical notions. In Long-Range Charge Transfer in DNA II, 2004; Vol. 237, pp 1-36. 470. Burin, A. L.; Cao, H.; Schatz, G. C.; Ratner, M. A., High-quality optical modes in low-dimensional arrays of nanoparticles: application to random lasers. J. Opt. Soc. Am. B 2004, 21, (1), 121-131. 471. Cohen, R.; Graves, C. R.; Nguyen, S. B. T.; Martin, J. M. L.; Ratner, M. A., The mechanism of aluminum-catalyzed Meerwein-Schmidt-Ponndorf-Verley reduction of carbonyls to alcohols. J. Am. Chem. Soc. 2004, 126, (45), 14796-14803. 472. Cohen, R.; Weitz, E.; Martin, J. M. L.; Ratner, M. A., Arene hapticity in (C6H6)Cr(CO)n (n)1-5) complexes: A DFT study of singlet and triplet energy surfaces. Organometallics 2004, 23, (10), 2315-2325. 473. Damsbo, M.; Kinnear, B. S.; Hartings, M. R.; Ruhoff, P. T.; Jarrold, M. F.; Ratner, M. A., Application of evolutionary algorithm methods to polypeptide folding: Comparison with experimental results for unsolvated Ac-(Ala-Gly-GlY)5-LysH+. Proc. Natl. Acad. Sci. U.S.A. 2004, 101, (19), 7215-7222. 474. de Jonge, J. J.; Ratner, M. A.; de Leeuw, S. W.; Simonis, R. O., Molecular dipole chains III: Energy transfer. J. Phys. Chem. B 2004, 108, (8), 2666-2675. 475. Facchetti, A.; Hutchison, G. R.; Keinan, S.; Ratner, M. A., Control mechanisms for transport and nonlinear optical response in organic materials: A tale of twists and barriers. Inorganica Chimica Acta 2004, 357, (13), 3980-3990. 476. Facchetti, A.; Mushrush, M.; Yoon, M. H.; Hutchison, G. R.; Ratner, M. A.; Marks, T. J., Building blocks for n-type molecular and polymeric electronics. Perfluoroalkyl- versus alkyl-functionalized oligothiophenes (nT; n)2-6). Systematics of thin film microstructure, semiconductor performance, and modeling of majority charge injection in field-effect transistors. J. Am. Chem. Soc. 2004, 126, (42), 13859-13874. 477. Facchetti, A.; Yoon, M. H.; Stern, C. L.; Hutchison, G. R.; Ratner, M. A.; Marks, T. J., Building blocks for N-type molecular and polymeric electronics. Perfluoroalkyl- versus alkyl-functionalized ligothiophenes (nTs; n)2-6). Systematic

J. Phys. Chem. C, Vol. 114, No. 48, 2010 20313 synthesis, spectroscopy, electrochemistry, and solid-State organization. J. Am. Chem. Soc. 2004, 126, (41), 13480-13501. 478. Galperin, M.; Ratner, M. A.; Nitzan, A., Inelastic electron tunneling spectroscopy in molecular junctions: Peaks and dips. J. Chem. Phys. 2004, 121, (23), 11965-11979. 479. Jang, J. K.; Schatz, G. C.; Ratner, M. A., Capillary force in atomic force microscopy. J. Chem. Phys. 2004, 120, (3), 1157-1160. 480. Jang, J. Y.; Schatz, G. C.; Ratner, M. A., How narrow can a meniscus be? Phys. ReV. Lett. 2004, 92, (8). 481. Joachim, C.; Ratner, M. A., Molecular wires: guiding the super-exchange interactions electrodes between two electrodes. Nanotechnology 2004, 15, (8), 1065-1075. 482. Kagan, C. R.; Ratner, M. A., Molecular transport junctions: An introduction. MRS Bulletin 2004, 29, (6), 376-384. 483. Katz, G.; Kosloff, R.; Ratner, M. A., Conical intersections: Relaxation, dephasing, and dynamics in a simple model. Isr. J. Chem. 2004, 44, (1-3), 53-64. 484. Keinan, S.; Ratner, M. A.; Marks, T. J., Molecular zippers s Designing a supramolecular system. Chem. Phys. Lett. 2004, 392, (4-6), 291-296. 485. Keinan, S.; Ratner, M. A.; Marks, T. J., Self-assembled electrooptic superlattices. A theoretical study of multilayer formation and response using donor-acceptor, hydrogen-bond building blocks. Chem. Mater. 2004, 16, (10), 1848-1854. 486. Nam, J. M.; Han, S. W.; Lee, K. B.; Liu, X. G.; Ratner, M. A.; Mirkin, C. A., Bioactive protein nanoarrays on nickel oxide surfaces formed by dip-pen nanolithography. Angewandte Chemie, International Edition 2004, 43, (10), 1246-1249. 487. Patashinski, A. Z.; Ratner, M. A., Structure changes in glassforming liquids upon cooling and compression. J. Chem. Phys. 2004, 121, (10), 4711-4715. 488. Patashinski, A. Z.; Ratner, M. A., Thermodynamic manifestations of structure fluctuations in liquids. J. Chem. Phys. 2004, 120, (6), 2814-2817. 489. Sylvester-Hvid, K. O.; Rettrup, S.; Ratner, M. A., Twodimensional model for polymer-based photovoltaic cells: Numerical simulations of morphology effects. J. Phys. Chem. B 2004, 108, (14), 4296-4307. 490. Troisi, A.; Ratner, M. A., Conformational molecular rectifiers. Nano Lett. 2004, 4, (4), 591-595. 491. Troisi, A.; Ratner, M. A.; Zimmt, M. B., Dynamic nature of the intramolecular electronic coupling mediated by a solvent molecule: A computational study. J. Am. Chem. Soc. 2004, 126, (7), 2215-2224. 492. Tsonchev, S.; Schatz, G. C.; Ratner, M. A., Screened multipole electrostatic interactions at the Debye-Huckel level. Chem. Phys. Lett. 2004, 400, (1-3), 221-225. 493. Tsonchev, S.; Schatz, G. C.; Ratner, M. A., Electrostatically directed Self-assembly of cylindrical peptide amphiphile nanostructures. J. Phys. Chem. B 2004, 108, (26), 8817-8822. 494. Tsonchev, S.; Troisi, A.; Schatz, G. C.; Ratner, M. A., All-atom numerical studies of self-assembly of Zwitterionic peptide amphiphiles. J. Phys. Chem. B 2004, 108, (39), 15278-15284. 495. Tsonchev, S.; Troisi, A.; Schatz, G. C.; Ratner, M. A., On the structure and stability of self-assembled zwitterionic peptide amphiphiles: A theoretical study. Nano Lett. 2004, 4, (3), 427-431. 496. Weiss, E. A.; Ahrens, M. J.; Sinks, L. E.; Gusev, A. V.; Ratner, M. A.; Wasielewski, M. R., Making a molecular wire: Charge and spin transport through para-phenylene oligomers. J. Am. Chem. Soc. 2004, 126, (17), 5577-5584.

497. Weiss, E. A.; Ahrens, M. J.; Sinks, L. E.; Ratner, M. A.; Wasielewski, M. R., Solvent control of spin-dependent charge recombination mechanisms within donor-conjugated bridgeacceptor molecules. J. Am. Chem. Soc. 2004, 126, (31), 9510-9511. 498. Weiss, E. A.; Sinks, L. E.; Lukas, A. S.; Chernick, E. T.; Ratner, M. A.; Wasielewski, M. R., Influence of energetics and electronic coupling on through-bond and through-space electron transfer within U-shaped donor-bridge-acceptor arrays. J. Phys. Chem. B 2004, 108, (29), 10309-10316. 499. Xue, Y. Q.; Ratner, M. A., Scaling analysis of electron transport through metal-semiconducting carbon nanotube interfaces: Evolution from the molecular limit to the bulk limit. Phys. ReV. B 2004, 70, (20). 500. Xue, Y. Q.; Ratner, M. A., Microscopic theory of electromagnetic energy transport in nanostructured media. Engineered Porosity for Microphotonics and Plasmonics 2004, 797, 249-254. 501. Xue, Y. Q.; Ratner, M. A., Nanomechanical modulation of Single-electron tunneling through molecular-assembled metallic nanoparticles. Phys. ReV. B 2004, 70, (15). 502. Xue, Y. Q.; Ratner, M. A., Local field effects in current transport through molecular electronic devices: Current density profiles and local nonequilibrium electron distributions. Phys. ReV. B 2004, 70, (8). 503. Xue, Y. Q.; Ratner, M. A., Scaling analysis of Schottky barriers at metal-embedded semiconducting carbon nanotube interfaces. Phys. ReV. B 2004, 69, (16). 504. Xue, Y. Q.; Ratner, M. A., End group effect on electrical transport through individual molecules: A microscopic study. Phys. ReV. B 2004, 69, (8). 505. Basch, H.; Cohen, R.; Ratner, M. A., Interface geometry and molecular junction conductance: Geometric fluctuation and stochastic switching. Nano Lett. 2005, 5, (9), 1668-1675. 506. Basch, H.; Ratner, M. A., Binding at molecule/gold transport interfaces. V. Comparison of different metals and molecular bridges. J. Chem. Phys. 2005, 123, (23). 507. Berlin, Y. A.; Ratner, M. A., Intra-molecular electron transfer and electric conductance via sequential hopping: Unified theoretical description. Radiation Physics and Chemistry 2005, 74, (3-4), 124-131. 508. Bihary, Z.; Ratner, M. A., Dephasing effects in molecular junction conduction: An analytical treatment. Phys. ReV. B 2005, 72, (11). 509. Bihary, Z.; Ratner, M. A., Density of states and transmission in molecular transport junctions. In AdVances in Quantum Chemistry, 2005; Vol. 48, pp 23-34. 510. Chung, S. W.; Ginger, D. S.; Morales, M. W.; Zhang, Z. F.; Chandrasekhar, V.; Ratner, M. A.; Mirkin, C. A., Topdown meets bottom-up: Dip-pen nanolithography and DNAdirected assembly of nanoscale electrical circuits. Small 2005, 1, (1), 64-69. 511. Eckermann, A. L.; Barker, K. D.; Hartings, M. R.; Ratner, M. A.; Meade, T. J., Synthesis and electrochemical characterization of a transition-metal-modified ligand-receptor pair. J. Am. Chem. Soc. 2005, 127, (34), 11880-11881. 512. Galperin, M.; Nitzan, A.; Ratner, M. A., Resonant inelastic tunneling in molecular junctions. Los Alamos National Laboratory, Preprint Archive, Condensed Matter 2005, 1-13, arXiv:cond-mat/0510452. 513. Galperin, M.; Nitzan, A.; Ratner, M. A., Molecular transport junctions: Current from electronic excitations in the leads. Los Alamos National Laboratory, Preprint Archive, Condensed Matter 2005, 1-5, arXiv:cond-mat/0511438.

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514. Galperin, M.; Nitzan, A.; Ratner, M. A.; Stewart, D. R., Molecular transport junctions: Asymmetry in inelastic tunneling processes. J. Phys. Chem. B 2005, 109, (17), 8519-8522. 515. Galperin, M.; Ratner, M. A.; Nitzan, A., Hysteresis, switching, and negative differential resistance in molecular junctions: A polaron model. Nano Lett. 2005, 5, (1), 125-130. 516. Gelman, D.; Katz, G.; Kosloff, R.; Ratner, M. A., Dissipative dynamics of a system passing through a conical intersection: Ultrafast pump-probe observables. J. Chem. Phys. 2005, 123, (13). 517. Goldsmith, R. H.; Sinks, L. E.; Kelley, R. F.; Betzen, L. J.; Liu, W. H.; Weiss, E. A.; Ratner, M. A.; Wasielewski, M. R., Wire-like charge transport at near constant bridge energy through fluorene oligomers. Proc. Natl. Acad. Sci. U.S.A. 2005, 102, (10), 3540-3545. 518. Gordon, M. S.; Kim, H. J.; Ratner, M. A., John Anthony Pople s Obituary. Physics Today 2005, 58, (4), 79-80. 519. Hutchison, G. R.; Ratner, M. A.; Marks, T. J., Intermolecular charge transfer between heterocyclic oligomers. Effects of heteroatom and molecular packing on hopping transport in organic semiconductors. J. Am. Chem. Soc. 2005, 127, (48), 16866-16881. 520. Hutchison, G. R.; Ratner, M. A.; Marks, T. J., Electronic structure and band gaps in cationic heterocyclic oligomers. Multidimensional analysis of the interplay of heteroatoms, substituents, molecular length, and charge on redox and transparency characteristics. J. Phys. Chem. B 2005, 109, (8), 3126-3138. 521. Hutchison, G. R.; Ratner, M. A.; Marks, T. J., Hopping transport in conductive heterocyclic oligomers: Reorganization energies and substituent effects. J. Am. Chem. Soc. 2005, 127, (7), 2339-2350. 522. Joachim, C.; Ratner, M. A., Molecular electronics. Proc. Natl. Acad. Sci. U.S.A. 2005, 102, (25), 8800-8800. 523. Joachim, C.; Ratner, M. A., Molecular electronics: Some views on transport junctions and beyond. Proc. Natl. Acad. Sci. U.S.A. 2005, 102, (25), 8801-8808. 524. Kurnikov, I. V.; Ratner, M. A.; Pacheco, A. A., Redox equilibria in hydroxylamine oxidoreductase. Electrostatic control of electron redistribution in multielectron oxidative processes. Biochemistry 2005, 44, (6), 1856-1863. 525. Letizia, J. A.; Facchetti, A.; Stern, C. L.; Ratner, M. A.; Marks, T. J., High electron mobility in solution-cast and vapordeposited phenacyl-quaterthiophene-based field-effect transistors: Toward n-type polythiophenes. J. Am. Chem. Soc. 2005, 127, (39), 13476-13477. 526. Paci, I.; Szleifer, I.; Ratner, M. A., Structural behavior and Self-assembly of Lennard-Jones clusters on rigid surfaces. J. Phys. Chem. B 2005, 109, (26), 12935-12945. 527. Ratner, M., Molecular electronics: charged with manipulation. Nature 2005, 435, (7042), 575-577. 528. Ratner, M., FDA pharmacogenomics guidance sends clear message to industry. Nature ReViews Drug DiscoVery 2005, 4, (5), 359. 529. Senthilkumar, K.; Grozema, F. C.; Guerra, C. F.; Bickelhaupt, F. M.; Lewis, F. D.; Berlin, Y. A.; Ratner, M. A.; Siebbeles, L. D. A., Absolute rates of hole transfer in DNA. J. Am. Chem. Soc. 2005, 127, (42), 14894-14903. 530. Shuford, K. L.; Ratner, M. A.; Schatz, G. C., Multipolar excitation in triangular nanoprisms. J. Chem. Phys. 2005, 123, (11). 531. Sim, E.; Beckers, J.; de Leeuw, S.; Thorpe, M.; Ratner, M. A., Parametrization of an anharmonic Kirkwood-Keating potential for AlxGa1-xAs alloys. J. Chem. Phys. 2005, 122, (17).

532. Sylvester-Hvid, K. O.; Ratner, M. A., Simplified charge separation energetics in a two-dimensional model for polymerbased photovoltaic cells. J. Phys. Chem. B 2005, 109, (1), 200-208. 533. Troisi, A.; Ratner, M. A., Modeling the inelastic electron tunneling spectra of molecular wire junctions. Phys. ReV. B 2005, 72, (3). 534. Troisi, A.; Wong, V.; Ratner, M. A., Self-assembly on multiple length scales: A Monte Carlo algorithm with data augmentation. J. Chem. Phys. 2005, 122, (2). 535. Troisi, A.; Wong, V.; Ratner, M. A., An agent-based approach for modeling molecular self-organization. Proc. Natl. Acad. Sci. U.S.A. 2005, i, (2), 255-260. 536. Weiss, E. A.; Tauber, M. J.; Kelley, R. F.; Ahrens, M. J.; Ratner, M. A.; Wasielewski, M. R., Conformationally gated switching between superexchange and hopping within oligo-pphenylene-based molecular wires. J. Am. Chem. Soc. 2005, 127, (33), 11842-11850. 537. Weiss, E. A.; Tauber, M. J.; Ratner, M. A.; Wasielewski, M. R., Electron spin dynamics as a probe of molecular dynamics: Temperature-dependent magnetic field effects on charge recombination within a covalent radical ion pair. J. Am. Chem. Soc. 2005, 127, (16), 6052-6061. 538. Weiss, E. A.; Wasielewski, M. R.; Ratner, M. A., Molecules as wires: Molecule-assisted movement of charge and energy. In Molecular Wires: from Design to Properties, 2005; Vol. 257, pp 103-133. 539. Weiss, E. A.; Wasielewski, M. R.; Ratner, M. A., A general formulation for magnetic exchange coupling within long-distance radical ion pairs. J. Chem. Phys. 2005, 123, (6). 540. Xue, Y.; Ratner, M. A., Molecular electronics: from physics to computing. Los Alamos National Laboratory, Preprint Archive, Condensed Matter 2005, 1-14, arXiv:cond-mat/ 0508477. 541. Xue, Y. Q.; Ratner, M. A., Theoretical principles of single-molecule electronics: A chemical and mesoscopic view. Int. J. Quantum Chem. 2005, 102, (5), 911-924. 542. Xue, Y. Q.; Ratner, M. A., Electron transport in semiconducting carbon nanotubes with hetero-metallic contacts. Nanotechnology 2005, 16, (1), 5-9. 543. Andrews, D. Q.; Cohen, R.; Van Duyne, R. P.; Ratner, M. A., Single molecule electron transport junctions: Charging and geometric effects on conductance. J. Chem. Phys. 2006, 125, (17). 544. Chernick, E. T.; Mi, Q. X.; Kelley, R. F.; Weiss, E. A.; Jones, B. A.; Marks, T. J.; Ratner, M. A.; Wasielewski, M. R., Electron donor-bridge-acceptor molecules with bridging nitronyl nitroxide radicals: Influence of a third spin on chargeand spin-transfer dynamics. J. Am. Chem. Soc. 2006, 128, (13), 4356-4364. 545. Dance, Z. E. X.; Mi, Q. X.; McCamant, D. W.; Ahrens, M. J.; Ratner, M. A.; Wasielewski, M. R., Time-resolved EPR studies of photogenerated radical ion pairs separated by pphenylene oligomers and of triplet states resulting from charge recombination. J. Phys. Chem. B 2006, 110, (50), 25163-25173. 546. de Jonge, J. J.; Ratner, M. A.; de Leeuw, S. W.; Simonis, R. O., Controlling the energy transfer in dipole chains. J. Phys. Chem. B 2006, 110, (1), 442-446. 547. DiBenedetto, S. A.; Paci, I.; Facchetti, A.; Marks, T. J.; Ratner, M. A., High-capacitance organic nanodielectrics: Effective medium models of their response. J. Phys. Chem. B 2006, 110, (45), 22394-22399. 548. Eshet, H.; Ratner, M. A.; Gerber, R. B., Selective energy and phase transfer in the photodissociation of I2 in argon clusters:

J. Phys. Chem. C, Vol. 114, No. 48, 2010 20315 Quantum dynamics simulations. Chem. Phys. Lett. 2006, 431, (1-3), 199-203. 549. Galperin, M.; Nitzan, A.; Ratner, M. A., Inelastic tunneling effects on noise properties of molecular junctions. Phys. ReV. B 2006, 74, (7). 550. Galperin, M.; Nitzan, A.; Ratner, M. A., Molecular transport junctions: Current from electronic excitations in the leads. Phys. ReV. Lett. 2006, 96, (16). 551. Galperin, M.; Nitzan, A.; Ratner, M. A., Resonant inelastic tunneling in molecular junctions. Phys. ReV. B 2006, 73, (4). 552. Goldsmith, R. H.; Wasielewski, M. R.; Ratner, M. A., Electron transfer in multiply bridged donor-acceptor molecules: Dephasing and quantum coherence. J. Phys. Chem. B 2006, 110, (41), 20258-20262. 553. Hwang, H.; Schatz, G. C.; Ratner, M. A., Steered molecular dynamics studies of the potential of mean force of a Na+ or K+ ion in a cyclic peptide nanotube. J. Phys. Chem. B 2006, 110, (51), 26448-26460. 554. Hwang, H.; Schatz, G. C.; Ratner, M. A., Ion current calculations based on three dimensional Poisson-Nernst-Planck theory for a cyclic peptide nanotube. J. Phys. Chem. B 2006, 110, (13), 6999-7008. 555. Jang, J. Y.; Ratner, M. A.; Schatz, G. C., Atomic-scale roughness effect on capillary force in atomic force microscopy. J. Phys. Chem. B 2006, 110, (2), 659-662. 556. Keinan, S.; Ratner, M. A.; Marks, T. J., Excited state enhancement of non-linear optical response in the push-pull imide and diimide chromophores. Chem. Phys. Lett. 2006, 417, (4-6), 293-296. 557. Koh, S. E.; Delley, B.; Medvedeva, J. E.; Facchetti, A.; Freeman, A. J.; Marks, T. J.; Ratner, M. A., Quantum chemical analysis of electronic structure and n- and p-type charge transport in perfluoroarene-modified oligothiophene semiconductors. J. Phys. Chem. B 2006, 110, (48), 24361-24370. 558. Long, D. P.; Lazorcik, J. L.; Mantooth, B. A.; Moore, M. H.; Ratner, M. A.; Troisi, A.; Yao, Y.; Ciszek, J. W.; Tour, J. M.; Shashidhar, R., Effects of hydration on molecular junction transport. Nature Materials 2006, 5, (11), 901-908. 559. Mi, Q. X.; Chernick, E. T.; McCamant, D. W.; Weiss, E. A.; Ratner, M. A.; Wasielewski, M. R., Spin dynamics of photogenerated triradicals in fixed distance electron donorchromophore-acceptor-TEMPO molecules. J. Phys. Chem. A 2006, 110, (23), 7323-7333. 560. Mujica, V.; Ratner, M. A., Semiconductor/molecule transport junctions: An analytic form for the self-energies. Chem. Phys. 2006, 326, (1), 197-203. 561. Paci, I.; Johnson, J. C.; Chen, X. D.; Rana, G.; Popovic, D.; David, D. E.; Nozik, A. J.; Ratner, M. A.; Michl, J., Singlet fission for dye-sensitized solar cells: Can a suitable sensitizer be found? J. Am. Chem. Soc. 2006, 128, (51), 16546-16553. 562. Shimazaki, T.; Xue, Y. Q.; Ratner, M. A.; Yamashita, K., A theoretical study of molecular conduction. III. A nonequilibrium-Green’s-function-based Hartree-Fock approach. J. Chem. Phys. 2006, 124, (11). 563. Shuford, K. L.; Ratner, M. A.; Gray, S. K.; Schatz, G. C., Finite-difference time-domain studies of light transmission through nanohole structures. Appl. Phys. B 2006, 84, (1-2), 11-18. 564. Troisi, A.; Ratner, M. A., Propensity rules for inelastic electron tunneling spectroscopy of single-molecule transport junctions. J. Chem. Phys. 2006, 125, (21).

565. Troisi, A.; Ratner, M. A., Molecular transport junctions: Propensity rules for inelastic electron tunneling spectra. Nano Lett. 2006, 6, (8), 1784-1788. 566. Troisi, A.; Ratner, M. A., Molecular signatures in the transport properties of molecular wire junctions: What makes a junction “molecular”? Small 2006, 2, (2), 172-181. 567. Weiss, E. A.; Katz, G.; Goldsmith, R. H.; Wasielewski, M. R.; Ratner, M. A.; Kosloff, R.; Nitzan, A., Electron transfer mechanism and the locality of the system-bath interaction: A comparison of local, semilocal, and pure dephasing models. J. Chem. Phys. 2006, 124, (7). 568. Wong, V.; Ratner, M. A., Explicit computation of gradient and nongradient contributions to optical forces in the discrete-dipole approximation. J. Opt. Soc. Am. B 2006, 23, (9), 1801-1814. 569. Wong, V.; Ratner, M. A., Geometry dependent features of optically induced forces between silver nanoparticles. J. Phys. Chem. B 2006, 110, (39), 19243-19253. 570. Wong, V.; Ratner, M. A., Gradient and nongradient contributions to plasmon-enhanced optical forces on silver nanoparticles. Phys. ReV. B 2006, 73, (7). 571. Yaliraki, S. N.; Longo, G.; Gale, E.; Szleifer, I.; Ratner, M. A., Stability and phase separation in mixed self-assembled monolayers. J. Chem. Phys. 2006, 125, (7). 572. Yeganeh, S.; Ratner, M. A., Effects of anharmonicity on nonadiabatic electron transfer: A model. J. Chem. Phys. 2006, 124, (4). 573. Zhang, C.; He, Y.; Cheng, H. P.; Xue, Y. Q.; Ratner, M. A.; Zhang, X. G.; Krstic, P., Current-voltage characteristics through a single light-sensitive molecule. Phys. ReV. B 2006, 73, (12). 574. Berlin, Y. A.; Ratner, M. A., Variable-range charge hopping in DNA. Charge Migration in DNA: PerspectiVes from Physics, Chemistry, and Biology 2007, 45-61. 575. Chernick, E. T.; Mi, Q. X.; Vega, A. M.; Lockard, J. V.; Ratner, M. A.; Wasielewski, M. R., Controlling electron transfer dynamics in donor-bridge-acceptor molecules by increasing unpaired spin density on the bridge. J. Phys. Chem. B 2007, 111, (24), 6728-6737. 576. Cohen, R.; Stokbro, K.; Martin, J. M. L.; Ratner, M. A., Charge transport in conjugated aromatic molecular junctions: Molecular conjugation and molecule-electrode coupling. J. Phys. Chem. C 2007, 111, (40), 14893-14902. 577. de Jonge, J. J.; Ratner, M. A.; de Leeuw, S. W., Local field controlled switching in a one-dimensional dipolar array. J. Phys. Chem. C 2007, 111, (9), 3770-3777. 578. Galperin, M.; Nitzan, A.; Ratner, M. A., Inelastic effects in molecular junctions in the Coulomb and Kondo regimes: Nonequilibrium equation-of-motion approach. Phys. ReV. B 2007, 76, (3). 579. Galperin, M.; Nitzan, A.; Ratner, M. A., Heat conduction in molecular transport junctions. Phys. ReV. B 2007, 75, (15). 580. Galperin, M.; Ratner, M. A.; Nitzan, A., Molecular transport junctions: vibrational effects. J. Phys: Condens. Matter 2007, 19, (10). 581. Goldsmith, R. H.; Wasielewski, M. R.; Ratner, M. A., Scaling laws for charge transfer in multiply bridged donor/ acceptor molecules in a dissipative environment. J. Am. Chem. Soc. 2007, 129, (43), 13066-13071. 582. Grave, C.; Risko, C.; Shaporenko, A.; Wang, Y. L.; Nuckolls, C.; Ratner, M. A.; Rampi, M. A.; Zharnikov, M., Charge transport through oligoarylene self-assembled monolayers: interplay of molecular organization, metal-molecule

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interactions, and electronic structure. AdV. Funct. Mater. 2007, 17, (18), 3816-3828. 583. Hwang, H.; Schatz, G. C.; Ratner, M. A., 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. J. Phys. Chem. A 2007, 111, (49), 12506-12512. 584. Hwang, H.; Schatz, G. C.; Ratner, M. A., Kinetic lattice grand canonical Monte Carlo simulation for ion current calculations in a model ion channel system. J. Chem. Phys. 2007, 127, (2). 585. 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., Ultralarge hyperpolarizability twisted π-electron system electrooptic chromophores: Synthesis, solid-state and solution-phase structural characteristics, electronic structures, linear and nonlinear optical properties, and computational studies. J. Am. Chem. Soc. 2007, 129, (11), 3267-3286. 586. Katz, G.; Ratner, M. A.; Kosloff, R., Decoherence control by tracking a Hamiltonian reference molecule. Phys. ReV. Lett. 2007, 98, (20). 587. Lindsay, S. M.; Ratner, M. A., Molecular transport junctions: Clearing mists. AdV. Mater. 2007, 19, (1), 23-31. 588. Mi, Q.; Weiss, E. A.; Ratner, M. A.; Wasielewski, M. R., Influence of structural dynamics on charge recombination rates in photogenerated radical ion pairs: Evidence from EPR spectroscopy and computation. Applied Magnetic Resonance 2007, 31, (1-2), 253-270. 589. Michael, F.; Gonzalez, C.; Mujica, V.; Marquez, M.; Ratner, M. A., Size dependence of ferromagnetism in gold nanoparticles: Mean field results. Phys. ReV. B 2007, 76, (22). 590. Mujica, V.; Hansen, T.; Ratner, M. A. Non-adiabatic effects in electron tunneling in molecular junctions. Part A-B, 2007. 591. Paci, I.; Szleifer, I.; Ratner, M. A., Chirality on surfaces modeling and behaviour. Chimica Oggi-Chemistry Today 2007, 25, (5), 17-20. 592. Paci, I.; Szleifer, I.; Ratner, M. A., Chiral separation: Mechanism modeling in two-Dimensional systems. J. Am. Chem. Soc. 2007, 129, (12), 3545-3555. 593. Scott, A.; Janes, D. B.; Risko, C.; Ratner, M. A., Fabrication and characterization of metal-molecule-silicon devices. Appl. Phys. Lett. 2007, 91, (3). 594. Scott, A.; Risko, C.; Ratner, M. A.; Janes, D. B., Barrier height modulation and dipole moments in metal-molecule-silicon diodes. International Semiconductor DeVice Research Symposium, 2007, Vols 1 and 2, pp 38-39. 595. Shuford, K. L.; Gray, S. K.; Ratner, M. A.; Schatz, G. C., Substrate effects on surface plasmons in single nanoholes. Chem. Phys. Lett. 2007, 435, (1-3), 123-126. 596. Shuford, K. L.; Ratner, M. A.; Gray, S. K.; Schatz, G. C., Electric field enhancement and light transmission in cylindrical nanoholes. Journal of Computational and Theoretical Nanoscience 2007, 4, (2), 239-246. 597. Troisi, A.; Beebe, J. M.; Picraux, L. B.; van Zee, R. D.; Stewart, D. R.; Ratner, M. A.; Kushmerick, J. G., Tracing electronic pathways in molecules by using inelastic tunneling spectroscopy. Proc. Natl. Acad. Sci. U.S.A. 2007, 104, (36), 14255-14259. 598. Troisi, A.; Ratner, M. A., Inelastic insights for molecular tunneling pathways: Bypassing the terminal groups. Phys. Chem. Chem. Phys. 2007, 9, (19), 2421-2427.

599. Wong, V.; Ratner, M. A., Size dependence of gradient and nongradient optical forces in silver nanoparticles. J. Opt. Soc. Am. B 2007, 24, (1), 106-112. 600. Yeganeh, S.; Galperin, M.; Ratner, M. A., Switching in molecular transport junctions: Polarization response. J. Am. Chem. Soc. 2007, 129, (43), 13313-13320. 601. Yeganeh, S.; Ratner, M. A.; Mujica, V., Dynamics of charge transfer: Rate processes formulated with nonequilibrium Green’s functions. J. Chem. Phys. 2007, 126, (16). 602. Andrews, D. Q.; Solomon, G. C.; Goldsmith, R. H.; Hansen, T.; Wasielewski, M. R.; Van Duyne, R. P.; Ratner, M. A., Quantum Interference: The Structural Dependence of Electron Transmission through Model Systems and CrossConjugated Molecules. J. Phys. Chem. C 2008, 112, (43), 16991-16998. 603. Andrews, D. Q.; Solomon, G. C.; Van Duyne, R. P.; Ratner, M. A., Single Molecule Electronics: Increasing Dynamic Range and Switching Speed Using Cross-Conjugated Species. J. Am. Chem. Soc. 2008, 130, (51), 17309-17319. 604. Andrews, D. Q.; Van Duyne, R. P.; Ratner, M. A., Stochastic modulation in molecular electronic transport junctions: Molecular dynamics coupled with charge transport calculations. Nano Lett. 2008, 8, (4), 1120-1126. 605. Berlin, A.; Risko, C.; Ratner, M. A., Geometric and chelation influences on the electronic structure and optical properties of tetra(carboxylic acid)phenyleneethynylene dyes. J. Phys. Chem. A 2008, 112, (18), 4202-4208. 606. Berlin, Y. A.; Grozema, F. C.; Siebbeles, L. D. A.; Ratner, M. A., Charge transfer in donor-bridge-acceptor systems: Static disorder, dynamic fluctuations, and complex kinetics. J. Phys. Chem. C 2008, 112, (29), 10988-11000. 607. Brown, E. C.; Marks, T. J.; Ratner, M. A., Nonlinear response properties of ultralarge hyperpolarizability twisted π-system donor-acceptor chromophores. Dramatic environmental effects on response. J. Phys. Chem. B 2008, 112, (1), 44-50. 608. Dance, Z. E. X.; Ahrens, M. J.; Vega, A. M.; Ricks, A. B.; McCamant, D. W.; Ratner, M. A.; Wasielewski, M. R., Direct observation of the preference of hole transfer over electron transfer for radical ion pair recombination in donorbridge-acceptor molecules. J. Am. Chem. Soc. 2008, 130, (3), 830. 609. Dance, Z. E. X.; Mickley, S. M.; Wilson, T. M.; Ricks, A. B.; Scott, A. M.; Ratner, M. A.; Wasielewski, M. R., Intersystem crossing mediated by photoinduced intramolecular charge transfer: Julolidine-anthracene molecules with perpendicular π systems. J. Phys. Chem. A 2008, 112, (18), 4194-4201. 610. DiBenedetto, S. A.; Frattarelli, D.; Ratner, M. A.; Facchetti, A.; Marks, T. J., Vapor phase self-assembly of molecular gate dielectrics for thin film transistors. J. Am. Chem. Soc. 2008, 130, (24), 7528. 611. Fleming, G. R.; Ratner, M. A., Grand challenges in basic energy sciences. Physics Today 2008, 61, (7), 28-33. 612. Galperin, M.; Nitzan, A.; Ratner, M. A., Inelastic transport in the Coulomb blockade regime within a nonequilibrium atomic limit. Phys. ReV. B 2008, 78, (12). 613. Galperin, M.; Nitzan, A.; Ratner, M. A., The non-linear response of molecular junctions: The polaron model revisited. J. Phys: Condens. Matter 2008, 20, (37). 614. Galperin, M.; Nitzan, A.; Ratner, M. A., Inelastic effects in molecular junction transport: Scattering and self-consistent calculations for the Seebeck coefficient. Mol. Phys. 2008, 106, (2-4), 397-404.

J. Phys. Chem. C, Vol. 114, No. 48, 2010 20317 615. Galperin, M.; Ratner, M. A.; Nitzan, A.; Troisi, A., Nuclear coupling and polarization in molecular transport junctions: Beyond tunneling to function. Science 2008, 319, (5866), 1056-1060. 616. Goldsmith, R. H.; DeLeon, O.; Wilson, T. M.; Finkelstein-Shapiro, D.; Ratner, M. A.; Wasielewski, M. R., Challenges in distinguishing superexchange and hopping mechanisms of intramolecular charge transfer through fluorene ligomers. J. Phys. Chem. A 2008, 112, (19), 4410-4414. 617. Goldsmith, R. H.; Vura-Weis, J.; Scott, A. M.; Borkar, S.; Sen, A.; Ratner, M. A.; Wasielewski, M. R., Unexpectedly similar charge transfer rates through benzo-annulated bicyclo[2.2.2]octanes. J. Am. Chem. Soc. 2008, 130, (24), 7659-7669. 618. Grozema, F. C.; Tonzani, S.; Berlin, Y. A.; Schatz, G. C.; Siebbeles, L. D. A.; Ratner, M. A., Effect of structural dynamics on charge transfer in DNA hairpins. J. Am. Chem. Soc. 2008, 130, (15), 5157-5166. 619. Hansen, T.; Mujica, V.; Ratner, M. A., Cotunneling Model for Current-Induced Events in Molecular Wires. Nano Lett. 2008, 8, (10), 3525-3531. 620. Katz, G.; Gelman, D.; Ratner, M. A.; Kosloff, R., Stochastic surrogate Hamiltonian. J. Chem. Phys. 2008, 129, (3). 621. Koh, S. E.; Risko, C.; da Silva, D. A.; Kwon, O.; Facchetti, A.; Bredas, J. L.; Marks, T. J.; Ratner, M. A., Modeling electron and hole transport in fluoroarene-oligothiopene semiconductors: Investigation of geometric and electronic structure properties. AdV. Funct. Mater. 2008, 18, (2), 332-340. 622. Letizia, J. A.; Salata, M. R.; Tribout, C. M.; Facchetti, A.; Ratner, M. A.; Marks, T. J., n-Channel polymers by design: Optimizing the interplay of solubilizing substituents, crystal packing, and field-effect transistor characteristics in polymeric bithiophene-imide semiconductors. J. Am. Chem. Soc. 2008, 130, (30), 9679-9694. 623. Lu, G.; Usta, H.; Risko, C.; Wang, L.; Facchetti, A.; Ratner, M. A.; Marks, T. J., Synthesis, characterization, and transistor response of semiconducting silole polymers with substantial hole mobility and air stability. Experiment and theory. J. Am. Chem. Soc. 2008, 130, (24), 7670-7685. 624. Risko, C.; Zangmeister, C. D.; Yao, Y.; Marks, T. J.; Tour, J. M.; Ratner, M. A.; van Zee, R. D., Experimental and theoretical identification of valence energy levels and interface dipole trends for a family of (oligo)phenylene-ethynylenethiols adsorbed on gold. J. Phys. Chem. C 2008, 112, (34), 13215-13225. 625. Seldenthuis, J. S.; van der Zant, H. S. J.; Ratner, M. A.; Thijssen, J. M., Vibrational excitations in weakly coupled singlemolecule junctions: A computational analysis. ACS Nano 2008, 2, (7), 1445-1451. 626. Solomon, G. C.; Andrews, D. Q.; Goldsmith, R. H.; Hansen, T.; Wasielewski, M. R.; Van Duyne, R. P.; Ratner, M. A., Quantum Interference in Acyclic Systems: Conductance of Cross-Conjugated Molecules. J. Am. Chem. Soc. 2008, 130, (51), 17301-17308. 627. Solomon, G. C.; Andrews, D. Q.; Hansen, T.; Goldsmith, R. H.; Wasielewski, M. R.; Van Duyne, R. P.; Ratner, M. A., Understanding quantum interference in coherent molecular conduction. J. Chem. Phys. 2008, 129, (5). 628. Solomon, G. C.; Andrews, D. Q.; Van Duyne, R. P.; Ratner, M. A., When things are not as they seem: Quantum interference turns molecular electron transfer “rules” upside down. J. Am. Chem. Soc. 2008, 130, (25), 7788. 629. Subotnik, J. E.; Yeganeh, S.; Cave, R. J.; Ratner, M. A., Constructing diabatic states from adiabatic states: Extending

generalized Mulliken-Hush to multiple charge centers with Boys localization. J. Chem. Phys. 2008, 129, (24). 630. Tsonchev, S.; Niece, K. L.; Schatz, G. C.; Ratner, M. A.; Stupp, S. I., Phase diagram for assembly of biologically active peptide amphiphiles. J. Phys. Chem. B 2008, 112, (2), 441-447. 631. 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., Twisted π-electron system electrooptic chromophores. structural and electronic consequences of relaxing twist-inducing nonbonded repulsions. J. Phys. Chem. C 2008, 112, (21), 8005-8015. 632. 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., Protein Binding and the Electronic Properties of Iron(II) Complexes: An Electrochemical and Optical Investigation of Outer Sphere Effects. Bioconjugate Chemistry 2009, 20, (10), 1930-1939. 633. Chen, X. D.; Braunschweig, A. B.; Wiester, M. J.; Yeganeh, S.; Ratner, M. A.; Mirkin, C. A., Spectroscopic Tracking of Molecular Transport Junctions Generated by Using Click Chemistry. Angewandte Chemie, International Edition 2009, 48, (28), 5178-5181. 634. 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., Chemical Fabrication of Heterometallic Nanogaps for Molecular Transport Junctions. Nano Lett. 2009, 9, (12), 3974-3979. 635. DiBenedetto, S. A.; Facchetti, A.; Ratner, M. A.; Marks, T. J., Molecular Self-Assembled Monolayers and Multilayers for Organic and Unconventional Inorganic ThinFilm Transistor Applications. AdV. Mater. 2009, 21, (14-15), 1407-1433. 636. DiBenedetto, S. A.; Facchetti, A.; Ratner, M. A.; Marks, T. J., Charge Conduction and Breakdown Mechanisms in SelfAssembled Nanodielectrics. J. Am. Chem. Soc. 2009, 131, (20), 7158-7168. 637. DiBenedetto, S. A.; Frattarelli, D. L.; Facchetti, A.; Ratner, M. A.; Marks, T. J., Structure-Performance Correlations in Vapor Phase Deposited Self-Assembled Nanodielectrics for Organic Field-Effect Transistors. J. Am. Chem. Soc. 2009, 131, (31), 11080-11090. 638. Franco, I.; Schatz, G. C.; Ratner, M. A., Single-molecule pulling and the folding of donor-acceptor oligorotaxanes: Phenomenology and interpretation. J. Chem. Phys. 2009, 131, (12). 639. Frattarelli, D.; Schiavo, M.; Facchetti, A.; Ratner, M. A.; Marks, T. J., Self-Assembly from the Gas-Phase: Design and Implementation of Small-Molecule Chromophore Precursors with Large Nonlinear Optical Responses. J. Am. Chem. Soc. 2009, 131, (35), 12595-12612. 640. Galperin, M.; Ratner, M. A.; Nitzan, A., Raman Scattering from Nonequilibrium Molecular Conduction Junctions. Nano Lett. 2009, 9, (2), 758-762. 641. Galperin, M.; Ratner, M. A.; Nitzan, A., Raman scattering in current-carrying molecular junctions. J. Chem. Phys. 2009, 130, (14). 642. George, C. B.; Ratner, M. A.; Lambert, J. B., Strong Conductance Variation in Conformationally Constrained Oligosilane Tunnel Junctions. J. Phys. Chem. A 2009, 113, (16), 3876-3880. 643. 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., Ultrafast Intersystem Crossing and Spin Dynamics of Photoexcited Perylene-3,4:9,10-bis(dicar-

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boximide) Covalently Linked to a Nitroxide Radical at Fixed Distances. J. Am. Chem. Soc. 2009, 131, (10), 3700-3712. 644. Grozema, F. C.; Tonzani, S.; Berlin, Y. A.; Schatz, G. C.; Siebbeles, L. D. A.; Ratner, M. A., Effect of GC Base Pairs on Charge Transfer through DNA Hairpins: The Importance of Electrostatic Interactions. J. Am. Chem. Soc. 2009, 131, (40), 14204. 645. Hansen, T.; Solomon, G. C.; Andrews, D. Q.; Ratner, M. A., Interfering pathways in benzene: An analytical treatment. J. Chem. Phys. 2009, 131, (19). 646. Hwang, H.; Schatz, G. C.; Ratner, M. A., Coarse-Grained Molecular Dynamics Study of Cyclic Peptide Nanotube Insertion into a Lipid Bilayer. J. Phys. Chem. A 2009, 113, (16), 4780-4787. 647. Lindsay, S. M.; Ratner, M. A., Response to comment by Di Ventra on “Molecular Junctions: Clearing Mists” AdV. Mater. 2009, 21, (16), 1548-1548. 648. Liu, J.; Hains, A. W.; Servaites, J. D.; Ratner, M. A.; Marks, T. J., Highly Conductive Bilayer Transparent Conducting Oxide Thin Films for Large-Area Organic Photovoltaic Cells. Chem. Mater. 2009, 21, (21), 5258-5263. 649. McDermott, S.; George, C. B.; Fagas, G.; Greer, J. C.; Ratner, M. A., Tunnel Currents across Silane Diamines/Dithiols and Alkane Diamines/Dithiols: A Comparative Computational Study. J. Phys. Chem. C 2009, 113, (2), 744-750. 650. Ortiz, R. P.; Casado, J.; Hernandez, V.; Navarrete, J. T. L.; Letizia, J. A.; Ratner, M. A.; Facchetti, A.; Marks, T. J., Thiophene-Diazine Molecular Semiconductors: Synthesis, Structural, Electrochemical, Optical, and Electronic Structural Properties; Implementation in Organic Field-Effect Transistors. Chem.sEur. J. 2009, 15, (20), 5023-5039. 651. Ratner, M. A.; Van Duyne, R. P.; Jensen, L.; Troya, D., Tribute to George C. Schatz. J. Phys. Chem. A 2009, 113, (16), 3709. 652. Reuter, M. G.; Hansen, T.; Seideman, T.; Ratner, M. A., Molecular Transport Junctions with Semiconductor Electrodes: Analytical Forms for One-Dimensional Self-Energies. J. Phys. Chem. A 2009, 113, (16), 4665-4676. 653. Reuter, M. G.; Ratner, M. A.; Seideman, T., A fast method for solving both the time-dependent Schroumldinger equation in angular coordinates and its associated “m-mixing” problem. J. Chem. Phys. 2009, 131, (9). 654. Servaites, J. D.; Ratner, M. A.; Marksb, T. J., Practical efficiency limits in organic photovoltaic cells: Functional dependence of fill factor and external quantum efficiency. Appl. Phys. Lett. 2009, 95, (16). 655. Solomon, G. C.; Andrews, D. Q.; Van Duyne, R. R.; Ratner, M. A., Electron Transport through Conjugated Molecules: When the π System Only Tells Part of the Story. ChemPhysChem 2009, 10, (1), 257-264. 656. Spokoyny, A. M.; Reuter, M. G.; Stern, C. L.; Ratner, M. A.; Seideman, T.; Mirkin, C. A., Carborane-Based Pincers: Synthesis and Structure of SeBSe and SBS Pd(II) Complexes. J. Am. Chem. Soc. 2009, 131, (27), 9482. 657. Subotnik, J. E.; Hansen, T.; Ratner, M. A.; Nitzan, A., Nonequilibrium steady state transport via the reduced density matrix operator. J. Chem. Phys. 2009, 130, (14). 658. Yeganeh, S.; Ratner, M. A.; Galperin, M.; Nitzan, A., Transport in State Space: Voltage-Dependent Conductance Calculations of Benzene-1,4-dithiol. Nano Lett. 2009, 9, (5), 1770-1774. 659. Yeganeh, S.; Ratner, M. A.; Medina, E.; Mujica, V., Chiral electron transport: Scattering through helical potentials. J. Chem. Phys. 2009, 131, (1).

660. Yeganeh, S.; Wasielewski, M. R.; Ratner, M. A., Enhanced Intersystem Crossing in Three-Spin Systems: A Perturbation Theory Treatment. J. Am. Chem. Soc. 2009, 131, (6), 2268-2273. 661. Apodaca, M. M.; Wesson, P. J.; Bishop, K. J. M.; Ratner, M. A.; Grzybowski, B. A., Contact Electrification between Identical Materials. Angewandte Chemie, International Edition 2010, 49, (5), 946-949. 662. Chen, H. N.; McMahon, J. M.; Ratner, M. A.; Schatz, G. C., Classical Electrodynamics Coupled to Quantum Mechanics for Calculation of Molecular Optical Properties: a RT-TDDFT/ FDTD Approach. J. Phys. Chem. C 2010, 114, (34), 14384-14392. 663. Ciszek, J. W.; Huang, L.; Tsonchev, S.; Wang, Y. H.; Shull, K. R.; Ratner, M. A.; Schatz, G. C.; Mirkin, C. A., Assembly of Nanorods into Designer Superstructures: The Role of Templating, Capillary Forces, Adhesion, and Polymer Hydration. ACS Nano 2010, 4, (1), 259-266. 664. George, C. B.; Ratner, M. A.; Szleifer, I., Langmuir monolayers with internal dipoles: Understanding phase behavior using Monte Carlo simulations. J. Chem. Phys. 2010, 132, (1). 665. Guo, N.; DiBenedetto, S. A.; Tewari, P.; Lanagan, M. T.; Ratner, M. A.; Marks, T. J., Nanoparticle, Size, Shape, and Interfacial Effects on Leakage Current Density, Permittivity, and Breakdown Strength of Metal Oxide-Polyolefin Nanocomposites: Experiment and Theory. Chem. Mater. 2010, 22, (4), 1567-1578. 666. Hartings, M. R.; Kurnikov, I. V.; Dunn, A. R.; Winkler, J. R.; Gray, H. B.; Ratner, M. A., Electron tunneling through sensitizer wires bound to proteins. Coordination Chemistry ReViews 2010, 254, (3-4), 248-253. 667. Herrmann, C.; Solomon, G. C.; Ratner, M. A., Organic Radicals As Spin Filters. J. Am. Chem. Soc. 2010, 132, (11), 3682. 668. Herrmann, C.; Solomon, G. C.; Subotnik, J. E.; Mujica, V.; Ratner, M. A., Ghost transmission: How large basis sets can make electron transport calculations worse. J. Chem. Phys. 2010, 132, (2). 669. Katz, G.; Ratner, M. A.; Kosloff, R., Control by decoherence: Weak field control of an excited state objective. New J. Phys. 2010, 12. 670. Letizia, J. A.; Cronin, S.; Ortiz, R. P.; Facchetti, A.; Ratner, M. A.; Marks, T. J., Phenacyl-Thiophene and Quinone Semiconductors Designed for Solution Processability and AirStability in High Mobility n-Channel Field-Effect Transistors. Chem.sEur. J. 2010, 16, (6), 1911-1928. 671. Letizia, J. A.; Rivnay, J.; Facchetti, A.; Ratner, M. A.; Marks, T. J., Variable Temperature Mobility Analysis of n-Channel, p-Channel, and Ambipolar Organic Field-Effect Transistors. AdV. Funct. Mater. 2010, 20, (1), 50-58. 672. Mi, Q. X.; Ratner, M. A.; Wasielewski, M. R., TimeResolved EPR Spectra of Spin-Correlated Radical Pairs: Spectral and Kinetic Modulation Resulting from Electron-Nuclear Hyperfine Interactions. J. Phys. Chem. A 2010, 114, (1), 162-171. 673. Mi, Q. X.; Ratner, M. A.; Wasielewski, M. R., Accurate and General Solutions to Three-Dimensional Anisotropies: Applications to EPR Spectra of Triplets Involving Dipole-Dipole, Spin-Orbit Interactions and Liquid Crystals. J. Phys. Chem. C 2010, 114, (32), 13853-13860. 674. 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., Toward Designed Singlet Fission: Electronic States and Photophysics of 1,3-Diphenylisobenzofuran. J. Phys. Chem. A 2010, 114, (3), 1457-1473.

J. Phys. Chem. C, Vol. 114, No. 48, 2010 20319 675. Scott, A.; Risko, C.; Valley, N.; Ratner, M. A.; Janes, D. B., Molecular modulation of Schottky barrier height in metal-molecule-silicon diodes: Capacitance and simulation results. J. Appl. Phys. 2010, 107. (2). 676. Seldenthuis, J. S.; van der Zant, H. S. J.; Ratner, M. A.; Thijssen, J. M., Electroluminescence spectra in weakly coupled single-molecule junctions. Phys. ReV. B 2010, 81, (20). 677. Servaites, J. D.; Yeganeh, S.; Marks, T. J.; Ratner, M. A., Efficiency Enhancement in Organic Photovoltaic Cells: Consequences of Optimizing Series Resistance. AdV. Funct. Mater. 2010, 20, (1), 97-104. 678. 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., Photoinduced electron transfer from rail to rung within a self-assembled oligomeric porphyrin ladder. Chem. Commun. 2010, 46, (4), 547-549. 679. Solomon, G. C.; Herrmann, C.; Hansen, T.; Mujica, V.; Ratner, M. A., Exploring local currents in molecular junctions. Nature Chemistry 2010, 2, (3), 223-228.

680. Solomon, G. C.; Herrmann, C.; Vura-Weis, J.; Wasielewski, M. R.; Ratner, M. A., The Chameleonic Nature of Electron Transport through π-Stacked Systems. J. Am. Chem. Soc. 2010, 132, (23), 7887. 681. Subotnik, J. E.; Vura-Weis, J.; Sodt, A. J.; Ratner, M. A., Predicting Accurate Electronic Excitation Transfer Rates via Marcus Theory with Boys or Edmiston-Ruedenberg Localized Diabatization. J. Phys. Chem. A 2010, 114, (33), 8665-8675. 682. Vura-Weis, J.; Abdelwahed, S. H.; Shukla, R.; Rathore, R.; Ratner, M. A.; Wasielewski, M. R., Crossover from SingleStep Tunneling to Multistep Hopping for Molecular Triplet Energy Transfer. Science 2010, 328, (5985), 1547-1550. 683. Vura-Weis, J.; Ratner, M. A.; Wasielewski, M. R., Geometry and Electronic Coupling in Perylenediimide Stacks: Mapping Structure-Charge Transport Relationships. J. Am. Chem. Soc. 2010, 132, (6), 1738. JP110840W

Publications of Mark A. Ratner 1969â2010 - The Journal of Physical

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Publications of Mark A. Ratner 1969â2010 - The Journal of Physical