Mark Ratner
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American physical chemist
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Mark Ratnerchemistry Degrees
Chemistry
#203
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#433
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#109
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Physical Chemistry
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#44
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#11
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Chemistry
Mark Ratner's Degrees
- Bachelors Chemistry Brooklyn College
Why Is Mark Ratner Influential?
(Suggest an Edit or Addition)According to Wikipedia, Mark A. Ratner is an American chemist and professor emeritus at Northwestern University whose work focuses on the interplay between molecular structure and molecular properties. He is widely credited as the "father of molecular-scale electronics" thanks to his groundbreaking work with Arieh Aviram in 1974 that first envisioned how electronic circuit elements might be constructed from single molecules and how these circuits might behave.
Mark Ratner's Published Works
Published Works
- Electron Transport in Molecular Wire Junctions (2003) (1849)
- Design and construction of molecular assemblies with large second-order optical nonlinearities. Quantum chemical aspects (1994) (1746)
- 6‐31G* basis set for third‐row atoms (2001) (1620)
- Molecular electronic-structure theory (2000) (1586)
- 6-31G * basis set for atoms K through Zn (1998) (1460)
- Rylene and Related Diimides for Organic Electronics (2011) (1400)
- Contemporary Issues in Electron Transfer Research (1996) (1164)
- ION TRANSPORT IN SOLVENT-FREE POLYMERS. (1988) (913)
- Molecular electronics (2005) (843)
- First-principles based matrix Green's function approach to molecular electronic devices: general formalism (2001) (631)
- Hopping transport in conductive heterocyclic oligomers: reorganization energies and substituent effects. (2005) (560)
- Covalently bonded single-molecule junctions with stable and reversible photoswitched conductivity (2016) (540)
- Molecular Self‐Assembled Monolayers and Multilayers for Organic and Unconventional Inorganic Thin‐Film Transistor Applications (2009) (539)
- Design, Synthesis, and Properties of Molecule‐Based Assemblies with Large Second‐Order Optical Nonlinearities (1995) (523)
- Molecular transport junctions: vibrational effects (2006) (495)
- Advances in Molecular Vibrations and Collision Dynamics (1991) (485)
- Molecular-wire behaviour in p -phenylenevinylene oligomers (1998) (484)
- Molecular electronics: some views on transport junctions and beyond. (2005) (440)
- Using coherence to enhance function in chemical and biophysical systems (2017) (414)
- Electron conduction in molecular wires. I. A scattering formalism (1994) (411)
- Molecular Transport Junctions: Clearing Mists (2007) (405)
- Organic solar cells: A new look at traditional models (2011) (392)
- Charge transfer and “band lineup” in molecular electronic devices: A chemical and numerical interpretation (2001) (372)
- A brief history of molecular electronics. (2013) (371)
- FROM MOLECULES TO MATERIALS : CURRENT TRENDS AND FUTURE DIRECTIONS (1998) (338)
- Exploring local currents in molecular junctions. (2010) (337)
- Time‐dependent self‐consistent field approximation for intramolecular energy transfer. I. Formulation and application to dissociation of van der Waals molecules (1982) (333)
- Intermolecular charge transfer between heterocyclic oligomers. Effects of heteroatom and molecular packing on hopping transport in organic semiconductors. (2005) (331)
- Controlling conformations of conjugated polymers and small molecules: the role of nonbonding interactions. (2013) (326)
- Singlet fission for dye-sensitized solar cells: can a suitable sensitizer be found? (2006) (322)
- Microscopic study of electrical transport through individual molecules with metallic contacts. I. Band lineup, voltage drop, and high-field transport (2003) (316)
- Building blocks for N-type molecular and polymeric electronics. Perfluoroalkyl- versus alkyl-functionalized oligothiophenes (nTs; n = 2-6). Systematic synthesis, spectroscopy, electrochemistry, and solid-state organization. (2004) (311)
- Large molecular hyperpolarizabilities. Quantitative analysis of aromaticity and auxiliary donor-acceptor effects (1997) (305)
- Synthesis, characterization, and transistor response of semiconducting silole polymers with substantial hole mobility and air stability. Experiment and theory. (2008) (300)
- Making a molecular wire: charge and spin transport through para-phenylene oligomers. (2004) (299)
- Nanotechnology: A Gentle Introduction to the Next Big Idea (2002) (298)
- Efficiency Enhancement in Organic Photovoltaic Cells: Consequences of Optimizing Series Resistance (2010) (275)
- Quantum Mechanics in Chemistry (1993) (272)
- Absolute rates of hole transfer in DNA. (2005) (271)
- Electron Tunneling in Solid-State Electron-Transfer Reactions (1987) (261)
- Current‐voltage characteristics of molecular wires: Eigenvalue staircase, Coulomb blockade, and rectification (1996) (256)
- 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. (2004) (254)
- Conductance of Molecular Wires: Influence of Molecule−Electrode Binding (1999) (253)
- n-channel polymers by design: optimizing the interplay of solubilizing substituents, crystal packing, and field-effect transistor characteristics in polymeric bithiophene-imide semiconductors. (2008) (252)
- Hysteresis, switching, and negative differential resistance in molecular junctions: a polaron model. (2005) (251)
- Electron Transfer Rates in Bridged Molecular Systems 2. A Steady-State Analysis of Coherent Tunneling and Thermal Transitions† (2000) (250)
- Inelastic electron tunneling spectroscopy in molecular junctions: peaks and dips. (2004) (248)
- Electronic properties of DNA (2001) (243)
- Nuclear Coupling and Polarization in Molecular Transport Junctions: Beyond Tunneling to Function (2008) (241)
- Dynamic bond percolation theory: A microscopic model for diffusion in dynamically disordered systems. I. Definition and one‐dimensional case (1983) (240)
- Vibrational spectroscopy and structure of polymer electrolytes, poly(ethylene oxide) complexes of alkali metal salts (1981) (240)
- Multipolar excitation in triangular nanoprisms. (2005) (239)
- Bithiopheneimide-dithienosilole/dithienogermole copolymers for efficient solar cells: information from structure-property-device performance correlations and comparison to thieno[3,4-c]pyrrole-4,6-dione analogues. (2012) (232)
- Concepts in the design and engineering of single-molecule electronic devices (2019) (228)
- Charge hopping in DNA. (2001) (225)
- Nanoparticle, Size, Shape, and Interfacial Effects on Leakage Current Density, Permittivity, and Breakdown Strength of Metal Oxide−Polyolefin Nanocomposites: Experiment and Theory (2010) (223)
- Effect of bond-length alternation in molecular wires. (2002) (220)
- Unequal partnership: asymmetric roles of polymeric donor and fullerene acceptor in generating free charge. (2014) (219)
- Ultralarge hyperpolarizability twisted pi-electron system electro-optic chromophores: synthesis, solid-state and solution-phase structural characteristics, electronic structures, linear and nonlinear optical properties, and computational studies. (2007) (218)
- Metal-free tetrathienoacene sensitizers for high-performance dye-sensitized solar cells. (2015) (218)
- The injecting energy at molecule/metal interfaces: Implications for conductance of molecular junctions from an ab initio molecular description (1999) (216)
- Understanding quantum interference in coherent molecular conduction. (2008) (214)
- Interface geometry and molecular junction conductance: geometric fluctuation and stochastic switching. (2005) (214)
- Introducing molecular electronics (2002) (212)
- MOLLER-PLESSET PERTURBATION THEORY APPLIED TO VIBRATIONAL PROBLEMS (1996) (208)
- Maximizing singlet fission in organic dimers: theoretical investigation of triplet yield in the regime of localized excitation and fast coherent electron transfer. (2010) (202)
- Intersystem crossing mediated by photoinduced intramolecular charge transfer: julolidine-anthracene molecules with perpendicular pi systems. (2008) (195)
- Universality of non-ohmic shunt leakage in thin-film solar cells (2010) (194)
- A semiclassical self-consistent field (SC SCF) approximation for eigenvalues of coupled-vibration systems (1979) (193)
- Bridge-assisted electron transfer: effective electronic coupling (1990) (190)
- Electron conduction in molecular wires. II. Application to scanning tunneling microscopy (1994) (189)
- Conformational gating of long distance electron transfer through wire-like bridges in donor-bridge-acceptor molecules. (2001) (188)
- Vibrational Spectroscopic Determination of Structure and Ion Pairing in Complexes of Poly(ethylene oxide) with Lithium Salts (1982) (185)
- Molecular rectification in a metal-insulator-metal junction based on self-assembled monolayers. (2002) (184)
- Constructing diabatic states from adiabatic states: extending generalized Mulliken-Hush to multiple charge centers with boys localization. (2008) (180)
- Quantum interference in acyclic systems: conductance of cross-conjugated molecules. (2008) (180)
- In Situ Catalytic Encapsulation of Core-Shell Nanoparticles Having Variable Shell Thickness: Dielectric and Energy Storage Properties of High-Permittivity Metal Oxide Nanocomposites (2010) (179)
- Calculation and electronic description of quadratic hyperpolarizabilities. Toward a molecular understanding of NLO responses in organotransition metal chromophores (1992) (178)
- Chromophoric Self-Assembled Multilayers. Organic Superlattice Approaches to Thin-Film Nonlinear Optical Materials (1990) (178)
- Intermediate tunnelling-hopping regime in DNA charge transport. (2015) (173)
- Self‐Consistent‐Field Methods for Vibrational Excitations in Polyatomic Systems (2007) (165)
- Resonant inelastic tunneling in molecular junctions (2005) (164)
- Charge hopping in molecular wires as a sequence of electron-transfer reactions (2003) (161)
- Conformational order in aggregates of conjugated polymers. (2015) (160)
- Molecular wire conductance: Electrostatic potential spatial profile (2000) (160)
- Investigation of random lasers with resonant feedback (2001) (159)
- Polymer Electrolytes: Ionic Transport Mechanisms and Relaxation Coupling (2000) (159)
- Microscopic study of electrical transport through individual molecules with metallic contacts. II. Effect of the interface structure (2003) (157)
- Intramolecular charge transport along isolated chains of conjugated polymers: Effect of torsional disorder and polymerization defects (2002) (157)
- Structural and Electrical Functionality of NiO Interfacial Films in Bulk Heterojunction Organic Solar Cells (2011) (156)
- Molecular and Macromolecular Nonlinear Optical Materials. Probing Architecture/Electronic Structure/Frequency Doubling Relationships via an SCF-LCAO MECI π Electron Formalism (1988) (155)
- Elementary steps for charge transport in DNA: thermal activation vs. tunneling (2002) (155)
- Contact electrification between identical materials. (2010) (153)
- Conformation and Ion‐Transport Models for the Structure and Ionic Conductivity in Complexes of Polyethers with Alkali Metal Salts (1982) (153)
- Gated electron transfer: when are observed rates controlled by conformational interconversion? (1987) (151)
- Organic radicals as spin filters. (2010) (151)
- Electronic Structure and Quadratic Hyperpolarizabilities in Organotransition-Metal Chromophores Having Weakly Coupled .pi.-Networks. Unusual Mechanisms for Second-Order Response (1994) (151)
- Top-down meets bottom-up: dip-pen nanolithography and DNA-directed assembly of nanoscale electrical circuits. (2005) (149)
- Rational Design of Molecules with Large Hyperpolarizabilities. Electric Field, Solvent Polarity, and Bond Length Alternation Effects on Merocyanine Dye Linear and Nonlinear Optical Properties (1996) (149)
- On the Long-Range Charge Transfer in DNA (2000) (146)
- Heat conduction in molecular transport junctions (2006) (145)
- Excited vibrational states of polyatomic molecules: the semiclassical self-consistent field approach (1986) (141)
- Electron Transfer Rates in Bridged Molecular Systems: A Phenomenological Approach to Relaxation (1997) (138)
- Spectral behavior of hydrogen-bonded systems: Quasiparticle model (1970) (137)
- Controlling electron transfer in donor-bridge-acceptor molecules using cross-conjugated bridges. (2010) (136)
- Photochemistry: Electronic motion in DNA (1999) (135)
- Conformationally gated switching between superexchange and hopping within oligo-p-phenylene-based molecular wires. (2005) (133)
- Self-assembly of ink molecules in dip-pen nanolithography: A diffusion model (2001) (131)
- Enhanced Energy Storage and Suppressed Dielectric Loss in Oxide Core–Shell–Polyolefin Nanocomposites by Moderating Internal Surface Area and Increasing Shell Thickness (2012) (128)
- Chiral electron transport: scattering through helical potentials. (2009) (127)
- The Next Breakthrough for Organic Photovoltaics? (2015) (126)
- Towards graphyne molecular electronics (2015) (126)
- High electron mobility in solution-cast and vapor-deposited phenacyl-quaterthiophene-based field-effect transistors: toward N-type polythiophenes. (2005) (125)
- Ring-fusion as a perylenediimide dimer design concept for high-performance non-fullerene organic photovoltaic acceptors. (2016) (125)
- Molecular rectifiers: a new design based on asymmetric anchoring moieties. (2015) (125)
- Time-resolved EPR studies of photogenerated radical ion pairs separated by p-phenylene oligomers and of triplet states resulting from charge recombination. (2006) (124)
- Singlet exciton fission for solar cell applications: energy aspects of interchromophore coupling. (2010) (123)
- Wire-like charge transport at near constant bridge energy through fluorene oligomers. (2005) (123)
- Molecule-interface coupling effects on electronic transport in molecular wires (1998) (122)
- Mapping the Relation between Stacking Geometries and Singlet Fission Yield in a Class of Organic Crystals. (2013) (121)
- The mechanism of aluminum-catalyzed Meerwein-Schmidt-Ponndorf-Verley reduction of carbonyls to alcohols. (2004) (121)
- Capillary force in atomic force microscopy. (2004) (120)
- Effect of structural dynamics on charge transfer in DNA hairpins. (2008) (120)
- Interfering pathways in benzene: an analytical treatment. (2009) (120)
- Design of chromophoric molecular assemblies with large second-order optical nonlinearities. A theoretical analysis of the role of intermolecular interactions (1992) (120)
- Conformational Molecular Rectifiers (2004) (116)
- Influence of Ion Pairing on Cation Transport in the Polymer Electrolytes Formed by Poly(ethylene oxide) with Sodium TetraFiuoroborate and Sodium Tetrahydroborate (1982) (116)
- Single molecule electronics: increasing dynamic range and switching speed using cross-conjugated species. (2008) (116)
- Practical efficiency limits in organic photovoltaic cells: Functional dependence of fill factor and external quantum efficiency (2009) (115)
- Bioactive protein nanoarrays on nickel oxide surfaces formed by dip-pen nanolithography. (2004) (115)
- Model for the effects of a condensed phase on the infrared spectra of hydrogen-bonded systems (1974) (113)
- Conductivity in polymer ionics. Dynamic disorder and correlation (1989) (112)
- Structure and ion transport in polymer-salt complexes (1981) (111)
- End group effect on electrical transport through individual molecules: A microscopic study (2003) (111)
- Electronic structure of conducting polymers: Limitations of oligomer extrapolation approximations and effects of heteroatoms (2003) (111)
- Correlating Electron Transport and Molecular Structure in Organic Thin Films. (2001) (111)
- The Scope and Limitations of Ternary Blend Organic Photovoltaics (2015) (111)
- Classical Electrodynamics Coupled to Quantum Mechanics for Calculation of Molecular Optical Properties: a RT-TDDFT/FDTD Approach (2010) (109)
- Design of Helices That Are Stable in Vacuo (1998) (109)
- Accurate Prediction of Band Gaps in Neutral Heterocyclic Conjugated Polymers (2002) (107)
- Toward designed singlet fission: solution photophysics of two indirectly coupled covalent dimers of 1,3-diphenylisobenzofuran. (2013) (106)
- When things are not as they seem: quantum interference turns molecular electron transfer "rules" upside down. (2008) (106)
- Conduction in polymers. Dynamic disorder transport (1994) (106)
- Between superexchange and hopping: an intermediate charge-transfer mechanism in poly(A)-poly(T) DNA hairpins. (2013) (105)
- Molecular signatures in the transport properties of molecular wire junctions: what makes a junction "molecular"? (2006) (105)
- Remarkable NLO response and infrared absorption in simple twisted molecular π-chromophores (1998) (104)
- Geometry and electronic coupling in perylenediimide stacks: mapping structure-charge transport relationships. (2010) (103)
- Modeling Electron and Hole Transport in Fluoroarene‐Oligothiopene Semiconductors: Investigation of Geometric and Electronic Structure Properties (2008) (103)
- Charge Transfer in Donor-Bridge-Acceptor Systems: Static Disorder, Dynamic Fluctuations, and Complex Kinetics (2008) (103)
- A rate constant expression for charge transfer through fluctuating bridges (2003) (103)
- Chemical fabrication of heterometallic nanogaps for molecular transport junctions. (2009) (102)
- Vibronic effects in off-resonant molecular wire conduction (2003) (102)
- Electron donor-acceptor complexes as potential high-efficiency second-order nonlinear optical materials. A computational investigation (1993) (102)
- Photoinduced electron-transfer processes along molecular wires based on phenylenevinylene oligomers: a quantum-chemical insight. (2002) (101)
- Exciton Migration and Cathode Quenching in Organic Light Emitting Diodes (2000) (101)
- Anharmonic wave functions of proteins: quantum self-consistent field calculations of BPTI. (1995) (101)
- Large Molecular Hyperpolarizabilities in “Push−Pull” Porphyrins. Molecular Planarity and Auxiliary Donor−Acceptor Effects (1998) (99)
- Carborane-based pincers: synthesis and structure of SeBSe and SBS Pd(II) complexes. (2009) (98)
- Molecular rectification: why is it so rare? (2002) (98)
- Dissociation dynamics of vibrationally excited van der Waals clusters: I2XY → I2+X+Y (X, Y=He, Ne) (1983) (98)
- Chiral molecular films as electron polarizers and polarization modulators (2012) (98)
- Directing Matter and Energy: Five Challenges for Science and the Imagination (2007) (97)
- Grand challenges in basic energy sciences (2008) (97)
- Validity of time-dependent self-consistent-field (TDSCF) approximations for unimolecular dynamics: A test for photodissociation of the Xe-HI cluster (1990) (96)
- An agent-based approach for modeling molecular self-organization. (2005) (95)
- Ultrafast intersystem crossing and spin dynamics of photoexcited perylene-3,4:9,10-bis(dicarboximide) covalently linked to a nitroxide radical at fixed distances. (2009) (95)
- The .pi.-.pi. interactions and bandwidths in molecular metals. A chemical, structural, photoelectron spectroscopic, and Hartree-Fock-Slater study of monomeric and cofacially joined dimeric silicon phthalocyanines (1984) (93)
- Charge transport in conjugated aromatic molecular junctions : Molecular conjugation and molecule-electrode coupling (2007) (93)
- Molecular transport junctions: Propensity rules for inelastic electron tunneling spectra. (2006) (93)
- Spectroscopic tracking of molecular transport junctions generated by using click chemistry. (2009) (92)
- Effects of hydration on molecular junction transport (2006) (91)
- ENVIRONMENTAL EFFECTS ON NONLINEAR OPTICAL CHROMOPHORE PERFORMANCE. CALCULATION OF MOLECULAR QUADRATIC HYPERPOLARIZABILITIES IN SOLVATING MEDIA (1994) (90)
- Crossover from Single-Step Tunneling to Multistep Hopping for Molecular Triplet Energy Transfer (2010) (89)
- Model for a random laser. (2001) (89)
- Exact time‐dependent quantum mechanical dissociation dynamics of I2He: Comparison of exact time‐dependent quantum calculation with the quantum time‐dependent self‐consistent field (TDSCF) approximation (1987) (89)
- Variable Temperature Mobility Analysis of n‐Channel, p‐Channel, and Ambipolar Organic Field‐Effect Transistors (2010) (87)
- Current-voltage characteristics through a single light-sensitive molecule (2006) (87)
- Forty years of molecular electronics: Non‐equilibrium heat and charge transport at the nanoscale (2013) (86)
- THERMAL UNFOLDING OF UNSOLVATED CYTOCHROME C : EXPERIMENT AND MOLECULAR DYNAMICS SIMULATIONS (1999) (86)
- Hole mobility in DNA: effects of static and dynamic structural fluctuations. (2002) (84)
- Toward designed singlet fission: electronic states and photophysics of 1,3-diphenylisobenzofuran. (2010) (84)
- Ghost transmission: How large basis sets can make electron transport calculations worse. (2010) (84)
- Molecular Wires: Extended Coupling and Disorder Effects (1996) (83)
- Electron transport through conjugated molecules: when the pi system only tells part of the story. (2009) (83)
- How narrow can a meniscus be? (2004) (82)
- On the Line Widths of Vibrational Features in Inelastic Electron Tunneling Spectroscopy (2004) (80)
- Predicting accurate electronic excitation transfer rates via marcus theory with Boys or Edmiston-Ruedenberg localized diabatization. (2010) (80)
- Gate-controlled conductance switching in DNA (2017) (80)
- Direct Measurement of Singlet-Triplet Splitting within Rodlike Photogenerated Radical Ion Pairs Using Magnetic Field Effects: Estimation of the Electronic Coupling for Charge Recombination (2003) (80)
- Model Hamiltonian Analysis of Singlet Fission from First Principles (2014) (79)
- Mechanical bond-induced radical stabilization. (2013) (79)
- Substantial Recoverable Energy Storage in Percolative Metallic Aluminum‐Polypropylene Nanocomposites (2013) (79)
- Conformationally tuned large two-photon absorption cross sections in simple molecular chromophores. (2001) (79)
- Algorithms for computing Franck–Condon overlap integrals (2000) (79)
- Tracing electronic pathways in molecules by using inelastic tunneling spectroscopy (2007) (78)
- Molecular rectification through electric field induced conformational changes. (2002) (77)
- Effect of Anchoring Groups on Single Molecule Charge Transport through Porphyrins (2013) (76)
- Liquid meniscus condensation in dip-pen nanolithography (2002) (76)
- Modeling the Inelastic Electron Tunneling Spectra of Molecular Wire Junctions (2005) (75)
- Molecules as wires: molecule-assisted movement of charge and energy. (2005) (75)
- Stochastic modulation in molecular electronic transport junctions: molecular dynamics coupled with charge transport calculations. (2008) (74)
- DNA as a molecular wire (2000) (73)
- Mesoscale molecular network formation in amorphous organic materials (2014) (72)
- Processes in molecular wires: Preface (2002) (72)
- Thiophene-diazine molecular semiconductors: synthesis, structural, electrochemical, optical, and electronic structural properties; implementation in organic field-effect transistors. (2009) (69)
- Tunneling Time for Electron Transfer Reactions (2000) (69)
- Activated Conduction in Microscopic Molecular Junctions (2000) (69)
- Molecular Wires: Charge Transport, Mechanisms, and Control (1998) (69)
- Photoinitiated multi-step charge separation and ultrafast charge transfer induced dissociation in a pyridyl-linked photosensitizer–cobaloxime assembly (2013) (69)
- Switching in molecular transport junctions: polarization response. (2007) (69)
- Inelastic effects in molecular junctions in the Coulomb and Kondo regimes: Nonequilibrium equation-of-motion approach (2007) (68)
- Polymeric solid electrolytes: Dynamic bond percolation and free volume models for diffusion (1983) (68)
- Quantum mechanical reactive scattering by a multiconfigurational time-dependent self-consistent field (MCTDSCF) approach (1990) (68)
- Single-molecule sensing of environmental pH--an STM break junction and NEGF-DFT approach. (2014) (67)
- The chameleonic nature of electron transport through pi-stacked systems. (2010) (67)
- 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. (2005) (67)
- Theoretical principles of single-molecule electronics: A chemical and mesoscopic view (2004) (66)
- Ion Transport in the Polymer Electrolytes Formed Between Poly(ethylene succinate) and Lithium Tetrafluoroborate (1984) (65)
- Nanoscale Chemical Imaging of a Dynamic Molecular Phase Boundary with Ultrahigh Vacuum Tip-Enhanced Raman Spectroscopy. (2016) (65)
- Molecular wires: guiding the super-exchange interactions between two electrodes (2004) (64)
- Description of quadratic optical nonlinearities for transition-metal organometallic chromophores using an SCF-LCAO MECI formalism (1990) (63)
- DYNAMICS AND RELAXATION IN INTERACTING SYSTEMS : SEMIGROUP METHODS (1997) (63)
- Mesoscopic features of charge generation in organic semiconductors. (2014) (63)
- Vibrational levels and tunneling dynamics by the optimal coordinates, self-consistent field method: A study of HCN ⇄ HNC (1986) (63)
- Conformations of GlynH+ and AlanH+ Peptides in the Gas Phase (1999) (62)
- DNA electron transfer processes: Some theoretical notions (2004) (62)
- Photophysical and Morphological Implications of Single-Strand Conjugated Polymer Folding in Solution (2016) (62)
- Phase diagram for assembly of biologically-active peptide amphiphiles. (2008) (62)
- Bond angles in disiloxane: A pseudo-potential electronic structure study (1981) (62)
- Intra-molecular electron transfer and electric conductance via sequential hopping: Unified theoretical description (2005) (61)
- Reassessing the use of one-electron energetics in the design and characterization of organic photovoltaics. (2013) (61)
- Raman scattering in current-carrying molecular junctions. (2008) (61)
- Novel quantum interference effects in transport through molecular radicals. (2011) (60)
- Capillary force on a nanoscale tip in dip-pen nanolithography. (2003) (59)
- Steered molecular dynamics studies of the potential of mean force of a Na+ or K+ ion in a cyclic peptide nanotube. (2006) (59)
- Single molecule electron transport junctions: charging and geometric effects on conductance. (2006) (59)
- Large Second-Order Optical Nonlinearities in Open-Shell Chromophores. Planar Metal Complexes and Organic Radical Ion Aggregates (1996) (59)
- Random laser in one dimension. (2002) (59)
- Inelastic tunneling effects on noise properties of molecular junctions (2006) (59)
- Mechanically activated molecular switch through single-molecule pulling. (2011) (59)
- Nonlinear optical characteristics of novel inorganic chromophores using the Zindo formalism (1991) (58)
- Understanding molecular simulation: From algorithms to applications, by Daan Frenkel and Berend Smit (1997) (58)
- High-quality optical modes in low-dimensional arrays of nanoparticles: application to random lasers (2004) (58)
- Vapor phase self-assembly of molecular gate dielectrics for thin film transistors. (2008) (58)
- Photodriven quantum teleportation of an electron spin state in a covalent donor–acceptor–radical system (2019) (58)
- Complex formation of polyethylenimine with sodium triflate and conductivity behavior of the complexes (1986) (58)
- Conformationally-Induced Geometric Electron Localization. Interrupted Conjugation, Very Large Hyperpolarizabilities, and Sizable Infrared Absorption in Simple Twisted Molecular Chromophores (1997) (58)
- Vibrational excitations in weakly coupled single-molecule junctions: a computational analysis. (2008) (57)
- Computational Modeling of Plasmon-Enhanced Light Absorption in a Multicomponent Dye Sensitized Solar Cell (2012) (57)
- Phenacyl-thiophene and quinone semiconductors designed for solution processability and air-stability in high mobility n-channel field-effect transistors. (2010) (56)
- Solvent control of spin-dependent charge recombination mechanisms within donor-conjugated bridge-acceptor molecules. (2004) (56)
- Vibrational states and structure of Ar3: The role of three‐body forces (1991) (55)
- Solvent Reorganization Energy of Charge Transfer in DNA Hairpins (2003) (55)
- Charge conduction and breakdown mechanisms in self-assembled nanodielectrics. (2009) (55)
- Hydrophobically-Driven Self-Assembly: A Geometric Packing Analysis (2003) (55)
- Charge directed reactivity:: a simple electronic model, exhibiting site selectivity, for the dissociation of ions (1998) (55)
- Direct observation of the preference of hole transfer over electron transfer for radical ion pair recombination in donor-bridge-acceptor molecules. (2008) (55)
- Quantum Interference: The Structural Dependence of Electron Transmission through Model Systems and Cross-Conjugated Molecules (2008) (55)
- π Electron calculations for predicting non-linear optical properties of molecules (1986) (55)
- Deep-hole transfer leads to ultrafast charge migration in DNA hairpins. (2016) (54)
- Size dependence of ferromagnetism in gold nanoparticles: Mean field results (2007) (54)
- Dynamics of metal electron excitation in atom-surface collisions: A quantum wave packet approach (1984) (53)
- Molecular electronics: Disordered molecular wires (1994) (53)
- Resistivity mechanisms in phthalocyanine-based linear-chain and polymeric conductors: variation of bandwidth with geometry (1985) (53)
- Self-consistent polarization propagator approximation as a modified random phase method (1972) (53)
- Electrostatically-Directed Self-Assembly of Cylindrical Peptide Amphiphile Nanostructures (2004) (53)
- Unexpectedly similar charge transfer rates through benzo-annulated bicyclo[2.2.2]octanes. (2008) (52)
- Introduction to Quantum Mechanics in Chemistry (2000) (52)
- Molecular spintronics: destructive quantum interference controlled by a gate. (2014) (52)
- DNA-based optomechanical molecular motor. (2011) (52)
- Signatures of cooperative effects and transport mechanisms in conductance histograms. (2012) (52)
- Vibrational states of very floppy clusters: Approximate separability and the choice of good curvilinear coordinates for XeHe2, I2He (1989) (52)
- Inelastic effects in molecular junction transport: scattering and self-consistent calculations for the Seebeck coefficient (2007) (52)
- Propensity rules for inelastic electron tunneling spectroscopy of single-molecule transport junctions. (2006) (51)
- Diffusion theory of multidimensional activated rate processes: The role of anisotropy (1989) (51)
- Electron donor-bridge-acceptor molecules with bridging nitronyl nitroxide radicals: influence of a third spin on charge- and spin-transfer dynamics. (2006) (51)
- Binding at molecule/gold transport interfaces. I. Geometry and bonding (2003) (51)
- Decoherence control by tracking a Hamiltonian reference molecule. (2007) (50)
- Nonequilibrium steady state transport via the reduced density matrix operator. (2009) (50)
- Effects of electronic and nuclear interactions on the excited-state properties and structural dynamics of copper(I) diimine complexes. (2013) (50)
- Nonlinear optical phenomena in conjugated organic chromophores. Theoretical investigations via a π-electron formalism (1992) (50)
- Ultra-High-Response, Multiply Twisted Electro-optic Chromophores: Influence of π-System Elongation and Interplanar Torsion on Hyperpolarizability. (2015) (49)
- Substantial photovoltaic response and morphology tuning in benzo[1,2-b:6,5-b']dithiophene (bBDT) molecular donors. (2014) (49)
- Bithiophenesulfonamide Building Block for π-Conjugated Donor-Acceptor Semiconductors. (2016) (49)
- Non-exponential Length Dependence of Conductance in Iodide-Terminated Oligothiophene Single-Molecule Tunneling Junctions. (2016) (49)
- Current–voltage characteristics of tunneling molecular junctions for off-resonance injection (2001) (49)
- Distributions of energy spacings and wave function properties in vibrationally excited states of polyatomic molecules. I. Numerical experiments on coupled Morse oscillators (1982) (49)
- Embedding Methods for Quantum Chemistry: Applications from Materials to Life Sciences. (2020) (49)
- Self-assembly from the gas-phase: design and implementation of small-molecule chromophore precursors with large nonlinear optical responses. (2009) (48)
- Electron transfer in multiply bridged donor-acceptor molecules: Dephasing and quantum coherence. (2006) (48)
- Mean-field models for molecular states and dynamics: New developments (1988) (48)
- Finite-difference time-domain studies of light transmission through nanohole structures (2006) (48)
- Time-Dependent Theory of the Rate of Photo-induced Electron Transfer (2011) (48)
- Electron Transfer in Molecules and Molecular Wires: Geometry Dependence, Coherent Transfer, and Control (2007) (48)
- Gradient and nongradient contributions to plasmon-enhanced optical forces on silver nanoparticles (2006) (48)
- When “small” terms matter: Coupled interference features in the transport properties of cross-conjugated molecules (2011) (48)
- Photoinduced electron transfer in mixed-valence compounds: Beyond the golden rule regime (1998) (47)
- Ab initio calculations of the deformation of polyethylene (1979) (47)
- Self-consistent time-dependent Hartree--Fock scheme (1974) (47)
- Conformationally Gated Rate Processes in Biological Macromolecules (2001) (46)
- Control by decoherence: weak field control of an excited state objective (2010) (46)
- Transport in state space: voltage-dependent conductance calculations of benzene-1,4-dithiol. (2009) (46)
- Modeling geminate pair dissociation in organic solar cells: high power conversion efficiencies achieved with moderate optical bandgaps (2012) (46)
- Inelastic transport in the Coulomb blockade regime within a nonequilibrium atomic limit (2008) (46)
- PHOTOEXCITED ELECTRON TRANSFER : SHORT-TIME DYNAMICS AND TURNOVER CONTROL BY DEPHASING, RELAXATION, AND MIXING (1999) (46)
- Simplified time-dependent self-consistent field approximation for intramolecular dynamics (1982) (46)
- Electron Transfer via Superexchange: A Time-Dependent Approach (1993) (45)
- Electronic structure and spectroscopy of nickel(II), palladium(II), and platinum(II) acetylacetonate complexes (1993) (45)
- Molecular wire junctions: Tuning the conductance (2003) (45)
- A QUANTITATIVE APPROXIMATION FOR THE QUANTUM DYNAMICS OF HYDROGEN TRANSFER: TRANSITION STATE DYNAMICS AND DECAY IN CLHCL- (1994) (45)
- Molecular electronics: Pushing electrons around (2000) (45)
- Calculation of quadratic hyperpolarizabilities for organic π electron chromophores : molecular geometry sensitivity of second-order nonlinear optical response (1992) (45)
- Chemistry in strong laser fields: An example from methyl iodide photodissociation (1992) (45)
- Structure-performance correlations in vapor phase deposited self-assembled nanodielectrics for organic field-effect transistors. (2009) (44)
- Atomic-scale roughness effect on capillary force in atomic force microscopy. (2006) (44)
- Designing organic spin filters in the coherent tunneling regime. (2011) (44)
- Dynamic nature of the intramolecular electronic coupling mediated by a solvent molecule: a computational study. (2004) (44)
- Organic photovoltaics: elucidating the ultra-fast exciton dissociation mechanism in disordered materials. (2014) (43)
- Is molecular rectification caused by asymmetric electrode couplings or by a molecular bias drop (2015) (43)
- Experimental and theoretical studies of plasmon–molecule interactions (2012) (43)
- Strong conductance variation in conformationally constrained oligosilane tunnel junctions. (2009) (43)
- Theory of Translational‐Vibrational Energy Transfer for Reactive Collisions (1972) (43)
- Communication: Active-space decomposition for molecular dimers. (2013) (42)
- π-Dimerization of viologen subunits around the core of C60 from twelve to six directions (2013) (42)
- Nonlinear response properties of ultralarge hyperpolarizability twisted pi-system donor-acceptor chromophores. Dramatic environmental effects on response. (2008) (42)
- Raman scattering from nonequilibrium molecular conduction junctions. (2009) (42)
- Nature of noncovalent interactions in catenane supramolecular complexes: calibrating the MM3 force field with ab initio, DFT, and SAPT methods. (2013) (42)
- Vibrational levels in the self-consistent-field approximation with local and normal modes. Results for water and carbon dioxide (1983) (42)
- Stochastic surrogate Hamiltonian. (2008) (42)
- Synthesis of Comb Polysiloxane Polyelectrolytes Containing Oligoether and Perfluoroether Side Chains (2003) (41)
- Geometric approximation to two-particle green function for ethylene (1970) (41)
- The semiclassical self-consistent-field (SC-SCF) approach to energy levels of coupled vibrational modes. II. The semiclassical state-interaction procedure (1980) (41)
- Understanding Charge Transport in Molecular Electronics (2003) (41)
- Molecular transport junctions: current from electronic excitations in the leads. (2005) (41)
- High-efficiency switching effect in porphyrin-ethyne-benzene conjugates. (2011) (40)
- Spin effects on the luminescence yield of organic light emitting diodes (1998) (40)
- Electron spin polarization transfer from photogenerated spin-correlated radical pairs to a stable radical observer spin. (2013) (40)
- A Conformational Study of the Influence of Vibrations on Conduction in Molecular Wires (1998) (40)
- Diketopyrrolopyrrole (DPP) functionalized tetrathienothiophene (TTA) small molecules for organic thin film transistors and photovoltaic cells (2015) (39)
- Two-photon excited deep-red and near-infrared emissive organic co-crystals (2020) (39)
- Quantum chemical analysis of electronic structure and n- and p-type charge transport in perfluoroarene-modified oligothiophene semiconductors. (2006) (39)
- Structural and conformational dispersion in the rational design of conjugated polymers (2014) (39)
- On the Structure and Stability of Self-Assembled Zwitterionic Peptide Amphiphiles: A Theoretical Study (2004) (39)
- Molecular conduction through adlayers: cooperative effects can help or hamper electron transport. (2011) (39)
- Fabrication and characterization of metal-molecule-silicon devices (2007) (38)
- Assembly of nanorods into designer superstructures: the role of templating, capillary forces, adhesion, and polymer hydration. (2010) (38)
- The Physics and Chemistry of Materials (2002) (38)
- Weibull analysis of dielectric breakdown in a self-assembled nanodielectric for organic transistors (2010) (38)
- Ion current calculations based on three dimensional Poisson-Nernst-Planck theory for a cyclic peptide nanotube. (2006) (38)
- Chiral separation: mechanism modeling in two-dimensional systems. (2007) (38)
- Pathways for photoinduced charge separation in DNA hairpins. (2003) (38)
- Injection Time in the Metaloxide−Molecule Interface Calculated within the Tight-Binding Model (2000) (38)
- Highly concentrated salt solutions: Molecular dynamics simulations of structure and transport (1994) (37)
- All-atom numerical studies of self-assembly of zwitterionic peptide amphiphiles (2004) (37)
- The non-linear response of molecular junctions: the polaron model revisited (2008) (37)
- Conductivity and Dielectric Constant of PPO and PPO-Based Solid Electrolytes from Dc to 6 GHz (1994) (37)
- Beyond linear response: Line shapes for coupled spins or oscillators via direct calculation of dissipated power (1984) (37)
- Dependence of electron transfer dynamics in wire-like bridge molecules on donor–bridge energetics and electronic interactions (2002) (37)
- Interference and Molecular Transport-A Dynamical View: Time-Dependent Analysis of Disubstituted Benzenes. (2014) (37)
- Scaling analysis of electron transport through metal-semiconducting carbon nanotube interfaces: Evolution from the molecular limit to the bulk limit (2004) (36)
- Ionic conductivity in poly(diethylene glycol-carbonate)/sodium triflate complexes (1997) (36)
- Conductivity and dielectric constant of the polymeric solid electrolyte, (PEO)8NH4SO3CF3, in the 100 Hz to 1010 Hz range (1985) (36)
- Polarizabilities of Adsorbed and Assembled Molecules: Measuring the Conductance through Buried Contacts (2010) (36)
- Two-dimensional model for polymer-based photovoltaic cells: Numerical simulations of morphology effects (2004) (36)
- Challenges at the Frontiers of Matter and Energy: Transformative Opportunities for Discovery Science (2015) (36)
- Photoinduced Plasmon-Driven Chemistry in trans-1,2-Bis(4-pyridyl)ethylene Gold Nanosphere Oligomers. (2018) (36)
- "Supersaturated" self-assembled charge-selective interfacial layers for organic solar cells. (2014) (35)
- Jahn-Teller effects in metalloporphyrins and other four-fold symmetric systems (1978) (35)
- Twisted π-system electro-optic chromophores. A CIS vs. MRD-CI theoretical investigation (2003) (35)
- Interplay of Topology and Chemical Stability on the Electronic Transport of Molecular Junctions (2002) (35)
- Charge Transport across DNA-Based Three-Way Junctions. (2015) (35)
- Sustainable high capacitance at high frequencies: metallic aluminum-polypropylene nanocomposites. (2013) (35)
- Cover Picture: Top‐Down Meets Bottom‐Up: Dip‐Pen Nanolithography and DNA‐Directed Assembly of Nanoscale Electrical Circuits (Small 1/2005) (2004) (35)
- Laser-assisted conductance of molecular wires (2002) (34)
- Phase space bottlenecks: A comparison of quantum and classical intramolecular dynamics for collinear OCS (1987) (34)
- Molecular transport junctions: An introduction (2004) (34)
- Nanotechnology and Homeland Security: New Weapons for New Wars (2003) (34)
- Influence of energetics and electronic coupling on through-bond and through-space electron transfer within U-shaped donor-bridge-acceptor arrays (2004) (34)
- A statistical wave function model for C–H/C–D overtone linewidths: Application to C6H6, C6D6, C6HD5, C6HF5 (1984) (34)
- A stochastic surrogate Hamiltonian approach of coherent and incoherent exciton transport in the Fenna-Matthews-Olson complex. (2011) (34)
- Chain Length Dependence of the Dielectric Constant and Polarizability in Conjugated Organic Thin Films. (2017) (33)
- Molecular Donor-Bridge-Acceptor Strategies for High-Capacitance Organic Dielectric Materials. (2015) (33)
- Polymer fracture—A simple model for chain scission (1984) (33)
- Charge Transport through Oligoarylene Self‐assembled Monolayers: Interplay of Molecular Organization, Metal–Molecule Interactions, and Electronic Structure (2007) (33)
- Dissociation dynamics of Ar3 in the time-dependent self-consistent field (TDSCF) approximation (1983) (33)
- Self-Assembled Electrooptic Superlattices. A Theoretical Study of Multilayer Formation and Response Using Donor−Acceptor, Hydrogen-Bond Building Blocks (2004) (33)
- Charge distribution and second-order nonlinear optical response of charged centrosymmetric chromophore aggregates. An ab initio electronic structure study of p-nitroaniline dimers (1997) (33)
- Molecular transport junctions: asymmetry in inelastic tunneling processes. (2005) (33)
- Barrier crossing with concentration boundary conditions in biological channels and chemical reactions (1993) (32)
- Electron transfer mechanism and the locality of the system-bath interaction: a comparison of local, semilocal, and pure dephasing models. (2006) (32)
- Tunneling currents that increase with molecular elongation. (2011) (32)
- Redox equilibria in hydroxylamine oxidoreductase. Electrostatic control of electron redistribution in multielectron oxidative processes. (2005) (32)
- Tunnel Currents across Silane Diamines/Dithiols and Alkane Diamines/Dithiols: A Comparative Computational Study (2009) (32)
- Understanding and Controlling Crosstalk between Parallel Molecular Wires (2011) (32)
- East ion conduction: some theoretical issues (1988) (32)
- Hydrogenation of CO to Methanol on Ni(110) through Subsurface Hydrogen. (2017) (32)
- Testing the Condon Approximation for Electron Transfer via the Mulliken−Hush Model (2000) (32)
- Semiempirical Modeling of Ag Nanoclusters: New Parameters for Optical Property Studies Enable Determination of Double Excitation Contributions to Plasmonic Excitation. (2016) (32)
- Valence band and Zn 3d energy levels in Me2Zn from photoelectron spectra and pseudopotential ab initio calculations: electric field gradients in gas phase Zn compounds (1977) (31)
- Molecular electronics: Charged with manipulation (2005) (31)
- Semigroup representations, site couplings, and relaxation in quantum systems (1998) (31)
- Ionic conductivity in branched polyethylenimine-sodium trifluoromethanesulfonate complexes: comparisons to analogous complexes made with linear polyethylenimine (1987) (31)
- Two-photon pumping of a random laser (2003) (31)
- Highly Conductive Bilayer Transparent Conducting Oxide Thin Films for Large-Area Organic Photovoltaic Cells (2009) (31)
- The screened INDO (INDO/S) model: Application to photoelectron spectrum of benzonitrile (1976) (30)
- Comments on exciton fission and electron spin resonance in tetracene single crystals (1972) (30)
- Challenges in distinguishing superexchange and hopping mechanisms of intramolecular charge transfer through fluorene oligomers. (2008) (30)
- Modulation of Amyloid‐β Aggregation by Histidine‐Coordinating Cobalt(III) Schiff Base Complexes (2014) (30)
- Coherent control of molecular torsion. (2011) (30)
- Twisted π-Electron System Electrooptic Chromophores. Structural and Electronic Consequences of Relaxing Twist-Inducing Nonbonded Repulsions † (2008) (30)
- Dynamics of energy flow from CH overtone excitations: Theoretical and experimental studies of CH3C≡CH (1988) (30)
- Spin dynamics of photogenerated triradicals in fixed distance electron donor-chromophore-acceptor-TEMPO molecules. (2006) (30)
- A vibrational eigenfunction of a protein: Anharmonic coupled-mode ground and fundamental excited states of BPTI (1997) (29)
- Dynamical theory of electron-transfer reactions: bridge-assisted transfer (1989) (29)
- Enhanced Light Absorption in Fluorinated Ternary Small-Molecule Photovoltaics (2017) (29)
- Molecular Junctions: Control of the Energy Gap Achieved by a Pinning Effect (2017) (29)
- Ion-pairing in polyether solid electrolytes and its influence on ion transport (1981) (28)
- Systematic evaluation of structure–property relationships in heteroacene – diketopyrrolopyrrole molecular donors for organic solar cells (2017) (28)
- On the electronic structure of substituted phthalocyanines: a Hartree−Fock−Slater study of octacyano- and octafluoro-substituted (phthalocyaninato)silicon dihydroxide (1987) (28)
- Nanometer-Scale Dielectric Self-assembly Process for Anode Modification in Organic Light-Emitting Diodes. Consequences for Charge Injection and Enhanced Luminous Efficiency (2002) (28)
- Light-responsive organic flashing electron ratchet (2017) (28)
- Molecular dynamics simulations of highly concentrated salt solutions: Structural and transport effects in polymer electrolytes (1992) (28)
- Compensation of Coulomb blocking and energy transfer in the current voltage characteristic of molecular conduction junctions. (2011) (28)
- Influence of Coherent Tunneling and Incoherent Hopping on the Charge Transfer Mechanism in Linear Donor-Bridge-Acceptor Systems. (2015) (28)
- Molecular electronics : a 'chemistry for the 21st century' monograph (1997) (28)
- Single-molecule pulling and the folding of donor-acceptor oligorotaxanes: phenomenology and interpretation. (2009) (28)
- Cryptand Addition to Polyelectrolytes: A Means of Conductivity Enhancement and a Probe of Ionic Interactions (1995) (28)
- A Simple Index for Characterizing Charge Transport in Molecular Materials. (2015) (27)
- Approximate inversion method for obtaining polyatomic potential energy surfaces from ro-vibrational spectra (1981) (27)
- Catalysis by a Zinc-Porphyrin-Based Metal–Organic Framework: From Theory to Computational Design (2012) (27)
- Aspects of Intervalence Charge Transfer in Cyanide-Bridged Systems: Modulated Electric Field Assessment of Distances, Polarizability Changes, and Anticipated First Hyperpolarizability Characteristics (1998) (27)
- Electric Field Poling in Polymeric Nonlinear Optical Materials. Relaxation Dynamics, Model, and Experiment (1995) (27)
- Effect of GC base pairs on charge transfer through DNA hairpins: the importance of electrostatic interactions. (2009) (27)
- Charge transport across insulating self-assembled monolayers: non-equilibrium approaches and modeling to relate current and molecular structure. (2014) (27)
- Structural optimization of Zn(II)-activated magnetic resonance imaging probes. (2013) (27)
- Polymer electrolytes: The importance of ion-ion interactions in diffusion dominated behavior (1995) (27)
- Probing Intermolecular Vibrational Symmetry Breaking in Self-Assembled Monolayers with Ultrahigh Vacuum Tip-Enhanced Raman Spectroscopy. (2017) (26)
- Quantitative Interpretations of Break Junction Conductance Histograms in Molecular Electron Transport. (2015) (26)
- Electroluminescence spectra in weakly coupled single-molecule junctions (2010) (26)
- Current–voltage curves for molecular junctions: the effect of Cl substituents and basis set composition (2004) (26)
- Continuous symmetry analysis of hyperpolarizabilities. Characterization of the second-order nonlinear optical response of distorted benzene (1995) (26)
- Molecular Dipole Chains III: Energy Transfer (2004) (26)
- Heterogeneous solvation: An ab initio approach (2001) (26)
- Molecular electronic junction transport: some pathways and some ideas. (2012) (26)
- Quantum Dynamics Simulation of the Ultrafast Photoionization of Li2 (2001) (26)
- Applications of dynamic bond percolation theory to the dielectric response of polymer electrolytes (1986) (26)
- Harnessing Quantum Interference in Molecular Dielectric Materials. (2015) (25)
- Ground state properties and optical response of LixNa4−x, x=0–4: An ab initio study (1992) (25)
- Multireference Ab Initio Study of Ligand Field d–d Transitions in Octahedral Transition-Metal Oxide Clusters (2014) (25)
- THE RELATIVISTIC DIRAC-COULOMB-FOCK EFFECT ON ATOMIZATION ENERGIES (1999) (25)
- Electron tunneling through sensitizer wires bound to proteins. (2010) (25)
- Piezoresistivity in single DNA molecules (2015) (25)
- Hapticity-dependent charge transport through carbodithioate-terminated [5,15-bis(phenylethynyl)porphinato]zinc(II) complexes in metal-molecule-metal junctions. (2014) (25)
- Optical and vibrational properties of toroidal carbon nanotubes. (2011) (25)
- Inelastic insights for molecular tunneling pathways: bypassing the terminal groups. (2007) (24)
- Ionic conductivity in the poly(ethylene malonate)/lithium triflate system (2001) (24)
- The use of pseudopotentials within local-density formalism calculations for atoms: Some results for the first row (1977) (24)
- Molecular binding at gold transport interfaces. III. Field dependence of electronic properties. (2004) (24)
- Spectroscopic studies of the conformations of n-decamethyltetrasilane (1979) (24)
- Understanding coherent transport through π-stacked systems upon spatial dislocation. (2010) (24)
- CRYOGENIC ELECTRON TUNNELING WITHIN MIXED-METAL HEMOGLOBIN HYBRIDS : PROTEIN GLASSING AND ELECTRON-TRANSFER ENERGETICS (1998) (24)
- Towards understanding the local structure of liquids (1997) (24)
- A time-dependent approach to electronic transmission in model molecular junctions. (2011) (24)
- Scaling analysis of schottky barriers at metal-embedded semiconducting carbon nanotube interfaces (2004) (24)
- Temperature and field dependence of the charge injection from metal electrodes into random organic media (2000) (23)
- Reorganization energies and rate constants for electron reactions in glass-forming media and proteins (1996) (23)
- Superexchange-Assisted Through-Bridge Electron Transfer: Electronic and Dynamical Aspects (1990) (23)
- Dynamics of charge transfer: rate processes formulated with nonequilibrium Green's functions. (2007) (23)
- Ion Conductivity of Comb Polysiloxane Polyelectrolytes Containing Oligoether and Perfluoroether Sidechains (2003) (23)
- Computation of Dielectric Response in Molecular Solids for High Capacitance Organic Dielectrics. (2016) (23)
- Ab-initio calculation, using ab-initio pseudopotentials, of some electronic properties of ethane, methylsilane and disilane (1977) (23)
- Molecular transport junctions with semiconductor electrodes: analytical forms for one-dimensional self-energies. (2009) (23)
- Schottky barriers at metal-finite semiconducting carbon nanotube interfaces (2003) (23)
- Some symmetry considerations concerning the role of atomic d orbitals in chemical bonds: discussion and some calculational examples (1977) (23)
- Two-particle, two-hole corrections to a self-consistent time-dependent Hartree—Fock scheme (1975) (23)
- Impact of a single base pair substitution on the charge transfer rate along short DNA hairpins (2013) (23)
- Application of evolutionary algorithm methods to polypeptide folding: comparison with experimental results for unsolvated Ac-(Ala-Gly-Gly)5-LysH+. (2004) (23)
- Local field effects in current transport through molecular electronic devices: Current density profiles and local nonequilibrium electron distributions (2004) (23)
- Dissipative dynamics of a system passing through a conical intersection: ultrafast pump-probe observables. (2005) (23)
- Conductivity mechanisms in phthalocyanine-based "molecular metals": Calculation of the temperature-dependent resistivity (1985) (22)
- Electron correlation in chemical bonds (2000) (22)
- Spin-Selective Photoreduction of a Stable Radical within a Covalent Donor-Acceptor-Radical Triad. (2017) (22)
- Charge transport network dynamics in molecular aggregates (2016) (22)
- Dephasing effects in molecular junction conduction: An analytical treatment (2005) (22)
- Theoretical modeling of voltage effects and the chemical mechanism in surface-enhanced Raman scattering. (2017) (22)
- Adsorption of polar molecules on a molecular surface (2001) (22)
- Microscopic theory of single-electron tunneling through molecular-assembled metallic nanoparticles (2003) (22)
- Models for π-π Interactions in “Molecular Metals”. Ionization Energies, Electronic Structure, and Through-Space/Through-Bond Interactions in [2.2]Paracyclophane. A Hartree-Fock-Slater Study (1984) (22)
- Energy dependence of optically induced exciton fission (1974) (22)
- BUILDING BLOCKS FOR MOLECULAR AND MACROMOLECULAR 'METALS'. ELECTRONIC STRUCTURE OF GROUP IVA PHTHALOCYANINE MONOMERS AND COFACIALLY-JOINED DIMERS. (1984) (22)
- Charge injection into disordered molecular films (2003) (22)
- Local Field Controlled Switching in a One-Dimensional Dipolar Array (2007) (22)
- Conformationally Gated Charge Transfer in DNA Three-Way Junctions. (2015) (21)
- Maximizing the dielectric response of molecular thin films via quantum chemical design. (2014) (21)
- Theoretical approaches to intramolecular electron transfer processes (1978) (21)
- Semiclassical Theory for Tunneling of Electrons Interacting with Media (2001) (21)
- Dynamically disordered hopping, glass transition, and polymer electrolytes (1995) (21)
- Computational Study of the Influence of the Binding Geometries of Organic Ligands on the Photoluminescence Quantum Yield of CdSe Clusters (2016) (21)
- Hexaammineruthenium(II,III) and pentaamminedinitrogenruthenium(II). A Hartree-Fock-Slater study (1981) (21)
- Ion clustering in molecular dynamics simulations of sodium iodide solutions (1995) (21)
- Quantum interferences and electron transfer in photosystem I. (2013) (21)
- Chromophore Environmental Effects in Saltlike Nonlinear Optical Materials. A Computational Study of Architecture/Anion Second-Order Response Relationships in High-.beta. Stilbazolium Self-Assembled Films (1995) (21)
- The semiclassical self‐consistent field method for polyatomic vibrations: Use of hyperspherical coordinates for H2O and CO2 (1986) (21)
- DNA base pair stacks with high electric conductance: a systematic structural search. (2012) (21)
- First-principles calculation of dielectric response in molecule-based materials. (2013) (21)
- Inversion of polyatomic rovibration spectra into a molecular potential energy surface: Application to CO2 (1984) (21)
- The anharmonic stretching–bending potential of CO2 from inversion of spectroscopic data (1988) (21)
- Molecular dynamics simulations of the rehydration of folded and unfolded cytochrome C ions in the vapor phase. (2001) (20)
- Ab initio molecular orbital studies of polyethylene deformation (1980) (20)
- Melting in 2D Lennard-Jones Systems: What Type of Phase Transition? (2010) (20)
- Dispersion of second‐order optical nonlinearity in chromophoric self‐assembled films by optical parametric amplification: Experiment and theory (1994) (20)
- Stoichiometry-dependent conductivity in framework ionic conductors (1981) (20)
- Controlling electron transfer dynamics in donor-bridge-acceptor molecules by increasing unpaired spin density on the bridge. (2007) (20)
- Synthesis and Electrical Response of Single-Ion Conducting Network Polymers Based on Sodium Poly(tetraalkoxyaluminates) (1991) (20)
- A quasimolecular approach to the conductance of molecule-metal junctions: Theory and application to voltage-induced conductance switching (2004) (20)
- Polymer electrolytes and polyelectrolytes: Monte Carlo simulations of thermal effects on conduction (2002) (20)
- The unstable and expanding interface between reacting liquids: theoretical interpretation of negative surface tension (2012) (20)
- Frequency-Dependent Molecular Polarizability and Refractive Index: Are Substituent Contributions Additive? (1999) (19)
- SCF calculation of the effective parameters for the hubbard model of TCNQ charge-transfer salts (1973) (19)
- Substrate effects on surface plasmons in single nanoholes (2007) (19)
- Energies and lifetimes of predissociative states of van der Waals molecules: Self‐consistent field calculations for I2(v)He, I2(v)Ne (1988) (19)
- Photoinduced electron transfer from rail to rung within a self-assembled oligomeric porphyrin ladder. (2010) (19)
- Dynamical theory of electron transfer: Inclusion of inner‐shell reorganization (1989) (19)
- Polaron formation: Ehrenfest dynamics vs. exact results. (2012) (19)
- Sequential double excitations from linear-response time-dependent density functional theory. (2016) (19)
- Effects of anharmonicity on nonadiabatic electron transfer: a model. (2006) (19)
- Local Pathways in Coherent Electron Transport through Iron Porphyrin Complexes: A Challenge for First-Principles Transport Calculations† (2010) (19)
- On the role of nuclear motions in electron and excitation transfer rates: Importance of transfer-integral dependence upon nuclear coordinate (1978) (19)
- A systematic treatment of quantum mechanical reaction coordinates (1977) (19)
- ELECTRONIC STRUCTURE AND SPECTROSCOPY OF CADMIUM THIOLATE CLUSTERS (1996) (19)
- Monte Carlo investigations of Coulombic correlations in lattice gas models (1993) (18)
- Molecular junctions: can pulling influence optical controllability? (2014) (18)
- Understanding and control of random lasing (2003) (18)
- Explicit computation of gradient and nongradient contributions to optical forces in the discrete-dipole approximation (2006) (18)
- 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. (2007) (18)
- Yield of exciton dissociation in a donor-acceptor photovoltaic junction. (2012) (18)
- Decoherence and quantum interference in a four-site model system: mechanisms and turnovers. (2013) (18)
- Intramolecular electron transfer: Simple theory of purely electronic effects (1976) (18)
- Chemistry at molecular junctions: Rotation and dissociation of O2 on the Ag(110) surface induced by a scanning tunneling microscope. (2013) (18)
- Binding at molecule/gold transport interfaces. II. Orbitals and density of states (2003) (18)
- Influence of Vibronic Coupling on Ultrafast Singlet Fission in a Linear Terrylenediimide Dimer. (2021) (18)
- Transport in glassy fast-ion conductors: A stud of LiAlSiO4 glass (1988) (18)
- Semiclassical molecular dynamics simulations of low‐temperature clusters: Applications to (Ar)13; (Ne)13; (H2O)n, n=2,3,5 (1996) (18)
- Effect of electrostatic interactions and dynamic disorder on the distance dependence of charge transfer in donor-bridge-acceptor systems. (2010) (18)
- Simple Analytic Description of Collection Efficiency in Organic Photovoltaics. (2013) (17)
- Nanoscience, nanotechnology, and modeling (2001) (17)
- Computational Study of the Resonance Enhancement of Raman Signals of Ligands Adsorbed to CdSe Clusters through Photoexcitation of the Cluster (2016) (17)
- Photoinduced Anomalous Coulomb Blockade and the Role of Triplet States in Electron Transport through an Irradiated Molecular Transistor. (2018) (17)
- Molecular Dipole Chains: Excitations and Dissipation (1998) (17)
- Review of plasmon-induced hot-electron dynamics and related SERS chemical effects (2016) (17)
- Current–voltage curves for molecular junctions: pyrene vs diphenylacetylene (2004) (17)
- Product energy distribution for exothermic reactive collisions (1978) (17)
- Molecular binding at gold transport interfaces. IV. Thiol chemisorption. (2004) (17)
- Properties of vibrationally excited polyatomic molecules and their energy variation : transition moment and energy spacing distributions (1982) (17)
- Spin Transport of Polyacetylene Chains Bridging Zigzag Graphene Nanoribbon Electrodes: A Nonequilibrium Treatment of Structural Control and Spin Filtering (2013) (17)
- Computational Modeling of Octahedral Iron Oxide Clusters: Hexaaquairon(III) and Its Dimers (2013) (17)
- Enhanced intersystem crossing in three-spin systems: a perturbation theory treatment. (2009) (17)
- Dynamics of metal electron excitation in molecular dipole-surface collisions (1985) (17)
- Electron spin dynamics as a probe of molecular dynamics: temperature-dependent magnetic field effects on charge recombination within a covalent radical ion pair. (2005) (17)
- Enhancement of Resonant Energy Transfer Due to an Evanescent Wave from the Metal. (2016) (16)
- Simulations at conducting interfaces: Boundary conditions for electrodes and electrolytes (1996) (16)
- Molecular dynamics simulations of ion clustering and conductivity in NaI/ether solutions. I. Effect of ion charge (1995) (16)
- Electron transport in semiconducting carbon nanotubes with hetero-metallic contacts (2005) (16)
- Dynamic mean-field models with correlated modes (1993) (16)
- Time-resolved EPR spectra of spin-correlated radical pairs: spectral and kinetic modulation resulting from electron-nuclear hyperfine interactions. (2010) (16)
- A thermodynamic derivation of the cross-relations for rates of electron-transfer reactions (1980) (16)
- A stochastic Langevin dynamics study of correlated ionic motion in one dimensional solid electrolytes (1980) (16)
- The electronic structure of the creutz-taube ion: A hartree-fock-slater study (1984) (16)
- Foundations of molecular electronics - : Charge transport in molecular conduction junctions (2006) (16)
- Heterogeneous Structure, Heterogeneous Dynamics, and Complex Behavior in Two-Dimensional Liquids. (2012) (16)
- Lifetime studies on the phosphorescence of the tetrahedral tetrahalomanganate ion in fused salts and solids (1978) (16)
- Intramolecular electron localization and local-density calculations on silicon-containing molecules: Tetramethylsilane and hexamethyldisilane (1981) (15)
- Analytical Approaches To Identify Plasmon-like Excited States in Bare and Ligand-Protected Metal Nanoclusters (2020) (15)
- Electron transfer rates from time-dependent correlation functions. Wavepacket dynamics, solvent effects, and applications (1994) (15)
- Improved Scaling of Molecular Network Calculations: The Emergence of Molecular Domains. (2017) (15)
- Electric field enhancement and light transmission in cylindrical nanoholes. (2007) (15)
- Influence of substituents and chain length on the optical properties of poly(p-phenylenevinylene) oligomers (1999) (15)
- SPATIAL AND TEMPORAL DECAY OF LOCALIZED ELECTRONS IN SOLIDS : ONE-DIMENSIONAL MODEL (1994) (15)
- Exciton Absorption Spectra by Linear Response Methods: Application to Conjugated Polymers. (2017) (15)
- Probing Charge States in Molecular Junctions Using Raman Spectroscopy (2012) (15)
- Experimental and theoretical identification of valence energy levels and interface dipole trends for a family of (oligo)phenylene-ethynylenethiols adsorbed on gold (2008) (14)
- Deducing the Adsorption Geometry of Rhodamine 6G from the Surface-Induced Mode Renormalization in Surface-Enhanced Raman Spectroscopy (2018) (14)
- Can Molecular Quantum Interference Effect Transistors Survive Vibration? (2017) (14)
- Control of Charge Carriers and Band Structure in 2D Monolayer Molybdenum Disulfide via Covalent Functionalization. (2020) (14)
- Biomolecular processes in the fast lane. (2001) (14)
- Enhanced Fill Factor through Chalcogen Side-Chain Manipulation in Small-Molecule Photovoltaics (2017) (14)
- Tunable Symmetry-Breaking-Induced Dual Functions in Stable and Photoswitched Single-Molecule Junctions. (2021) (14)
- A new, simple ab initio pseudopotential for use in floating spherical Gaussian orbital calculations. 2. Some results for hydrocarbons (1977) (14)
- Use of pseudopotentials within the floating spherical Gaussian orbital method: Calculations on methane (1976) (14)
- Molecular dynamics simulations of ion clustering and conductivity in NaI/ether solutions. II. Effect of ion concentration (1995) (14)
- Polarizability as a molecular descriptor for conductance in organic molecular circuits (2016) (13)
- Fragmentation and recombination of copper dimers deposited on an ar film (1999) (13)
- Detecting and Visualizing Reaction Intermediates of Anisotropic Nanoparticle Growth. (2018) (13)
- Pseudopotential calculations: some electronic properties of zinc dichloride (1977) (13)
- Scaling laws for charge transfer in multiply bridged donor/acceptor molecules in a dissipative environment. (2007) (13)
- Binding at molecule/gold transport interfaces. V. Comparison of different metals and molecular bridges. (2005) (13)
- Kinetics of cluster growth in expanding rare-gas jet (1999) (13)
- Large Molecular Hyperpolarizabilities. Quantitative Analysis of Aromaticity and Auxiliary Donor‐Acceptor Effects. (1997) (13)
- Arene Hapticity in (C6H6)Cr(CO)n (n = 1−5) Complexes: A DFT Study of Singlet and Triplet Energy Surfaces (2004) (13)
- Electron transfer reactions dynamically coupled to a dielectric medium: Orientational effects and bridge assistance (1987) (13)
- Angular momentum dependence of pseudopotentials: calculation of the potential curve for HF (1977) (13)
- Ab initio Studies, using the FSGO-pseudopotential method, of the electronic structure in group IV cluster molecules M(LH3)4; M, L = C, Si, Ge (1981) (13)
- Synthesis and electrochemical characterization of a transition-metal-modified ligand-receptor pair. (2005) (13)
- A general formulation for magnetic exchange coupling within long-distance radical ion pairs. (2005) (13)
- Modeling melting in binary systems (1998) (13)
- Intramolecular electron transfer in simple model systems: A propagator study (1977) (13)
- Correlation holes in a spin-polarized dense electron gas (1999) (13)
- Simplified charge separation energetics in a two-dimensional model for polymer-based photovoltaic cells. (2005) (13)
- Scalar relativistic effects on energies of molecules containing atoms from hydrogen through argon (2001) (13)
- Reply to Comment on: Diffusion theory of multidimensional activated rate processes: The role of anisotropy (1991) (13)
- Semiconductor/molecule transport junctions: An analytic form for the self-energies (2006) (13)
- Symmetry considerations concerning d-orbital participation in chemical bonding of second-row elements (1971) (13)
- A treatment of vibrational relaxation without the rotating wave approximation (1976) (13)
- Simulating strong field control of axial chirality using optimal control theory (2012) (13)
- Two-Dimensional γ-Graphyne Suspended on Si(111): A Hybrid Device (2016) (12)
- Optical Limiting Chromophores. Correlation Effects in Computing Triplet-Triplet Absorption Energies of Organic Molecules (2000) (12)
- Connection between Hybrid Functionals and Importance of the Local Density Approximation. (2016) (12)
- Effective potentials from Langevin dynamic simulations of framework solid electrolytes (1986) (12)
- Steric Interactions Impact Vibronic and Vibrational Coherences in Perylenediimide Cyclophanes. (2019) (12)
- Tunable quantum temperature oscillations in graphene nanostructures (2015) (12)
- Benchmarking Semiempirical Methods To Compute Electrochemical Formal Potentials. (2018) (12)
- Electronic Structure and Potential Reactivity of Silaaromatic Molecules. (2016) (12)
- Monte Carlo methods for short polypeptides (1998) (12)
- Wave Functions, Density Functionals, and Artificial Intelligence for Materials and Energy Research: Future Prospects and Challenges (2018) (12)
- Spin polarization transfer by the radical pair mechanism. (2015) (12)
- Effects of anharmonicity and electronic coupling on photoinduced electron transfer in mixed valence compounds (2002) (12)
- Correlation effects on ionic motion in framework solid electrolytes (1986) (12)
- Rate Constant Turnovers: Energy Spacings and Mixings† (2002) (12)
- Molecular modulation of Schottky barrier height in metal-molecule-silicon diodes: Capacitance and simulation results (2010) (12)
- Conformations of Gly(n)H+ and Ala(n)H+ peptides in the gas phase. (1999) (12)
- Protein binding and the electronic properties of iron(II) complexes: an electrochemical and optical investigation of outer sphere effects. (2009) (12)
- A coupled‐mode model relating Raman line shape to high ionic conductivity (1980) (12)
- Quantum Mechanical Identification of Quadrupolar Plasmonic Excited States in Silver Nanorods. (2016) (12)
- A theoretical study of molecular conduction. III. A nonequilibrium-Green's-function-based Hartree-Fock approach. (2006) (12)
- Laser Alignment as a Route to Ultrafast Control of Electron Transport through Junctions (2012) (11)
- Ab-initio electronic structure studies of mobility paths in fast-ion conductors—I Results for MI4-3 clusters (1980) (11)
- First-principles pseudopotential in the local-density-functional formalism (1979) (11)
- Charge carrier correlations in framework solid electrolytes (1981) (11)
- Intramolecular electron delocalization: A four-site model (1981) (11)
- Rational design of [Co(acacen)L2]+ inhibitors of protein function. (2013) (11)
- Random walk in dynamically disordered systems (1987) (11)
- Chromophore-Functionalized Glassy Polymers with Large Second-Order Nonlinear Optical Responses. Transient Dynamics and Local Microstructure of Poly(p-hydroxystyrenes) As Assessed by in-Situ Second Harmonic Generation Techniques (1995) (11)
- Solubility of nonelectrolytes: a first-principles computational approach. (2014) (11)
- Dynamics of molecules using semigroup techniques: Vibrational line shapes in exciton models of mixed valency (1982) (11)
- MOLECULAR DIPOLE CHAINS II (1999) (11)
- Multiple-time-scale motion in molecularly linked nanoparticle arrays. (2013) (11)
- Modeling the Electrostatic Potential Spatial Profile of Molecular Junctions (2002) (11)
- High-capacitance organic nanodielectrics: effective medium models of their response. (2006) (11)
- Optimizing the Design of Polyelectrolytes Using Monte Carlo Simulations (2001) (11)
- Approaches to polymeric nonlinear optical materials. Theoretical and synthetic design strategies (1989) (11)
- Dynamics of ionic motion in polymeric ionic conductors (1988) (11)
- Designing Principles of Molecular Quantum Interference Effect Transistors. (2018) (11)
- Probing the surface-to-bulk transition: A closed-form constant-scaling algorithm for computing subsurface Green functions (2011) (11)
- Molecular excited states: accurate calculation of relative energies and electronic coupling between charge transfer and non-charge transfer states. (2015) (10)
- Gated electron transfer: when are observed rates controlled by conformational interconversion? [Erratum to document cited in CA107(19):175241j] (1988) (10)
- Pseudopotential Calculations. 5. Results for Group 2A and 2B Dimethyls and Chlorides (1978) (10)
- Resonances and interference effects on the effective electronic coupling in electron transfer (1994) (10)
- Charge carrier mobility in polymer materials : mechanisms in polymer electrolytes, and relationships to electronic conductors (1990) (10)
- Domain Separation in Density Functional Theory. (2019) (10)
- Structure of the ambient temperature alkali metal molten salt AlCl3/LiSCN (2001) (10)
- Self-trapping, bridge assistance, superexchange and intramolecular electron transfer : some observations (1991) (10)
- Single Molecule Electrochemistry: Impact of Surface Site Heterogeneity. (2016) (10)
- Self-assembly on multiple length scales: a Monte Carlo algorithm with data augmentation. (2005) (10)
- Correlated ionic motion in solid electrolytes: Tests of Smoluchowski dynamics and conductivity relations (1982) (10)
- Are Transport Models Able To Predict Charge Carrier Mobilities in Organic Semiconductors? (2019) (10)
- Electronic structure studies of nonlinear optical response in molecules: An introduction (1992) (10)
- Modeling light-induced charge transfer dynamics across a metal-molecule-metal junction: bridging classical electrodynamics and quantum dynamics. (2014) (10)
- The relationship between hopping and coherent motion in dynamically disordered systems (1988) (10)
- Identification of two mechanisms for current production in a biharmonic flashing electron ratchet. (2016) (10)
- On the first principles Hartree—Fock and local density pseudopotentials (1978) (10)
- QM/MM Study of Photoinduced Reduction of a Tetrahedral Ag20+ Cluster by a Ag Atom (2014) (10)
- Pressure dependent Raman, and conductivity studies of the fast ion conductors Cu2HgI4, Ag2HgI4 and Tl2ZnI4 (1982) (10)
- Guidelines for choosing molecular "alligator clip" binding motifs in electron transport devices. (2011) (9)
- Reply to ``Comment on `Correlation holes in a spin-polarized dense electron gas' '' (2000) (9)
- Theoretical calculation of the photo-induced electron transfer rate between a gold atom and a gold cation solvated in CCl4 (2011) (9)
- Cotunneling model for current-induced events in molecular wires. (2008) (9)
- Spin dynamics of radical pairs with restricted geometries and strong exchange coupling: the role of hyperfine coupling. (2014) (9)
- Application of a screened INDO model (INDO/S) to spectroscopic properties of TCNQ and its anions (1978) (9)
- Effect of Higher Excited Configurations on the Linear and Nonlinear Optical Properties of Organic Molecules (1996) (9)
- Coulombic interactions and crystal packing effects in the folding of donor-acceptor oligorotaxanes. (2011) (9)
- Molecular zippers – designing a supramolecular system (2004) (9)
- Dynamic electron localization initiated by particle-bath coupling (2013) (9)
- Photochemistry of .beta.,.gamma.-unsaturated ketones. Specific reactivity of S2,S1, and T1 in 2,2,7,7-tetramethyl-3,5-cycloheptadienone and correlations with INDO calculations (1975) (9)
- Chromophore-Functionalized Glassy Polymers with Large Second-Order Nonlinear Optical Responses. Synthesis, Characterization, and Architecture-Processing-Response Characteristics of Poly(p-hydroxystyrenes) Functionalized with Chiral Chromophoric Side Chains (1995) (9)
- Dynamical instabilities and structural changes in molecules (1983) (9)
- Chemical applications of ultrafast spectroscopy. By Graham R. Fleming, Oxford, New york, 1986. (1987) (9)
- Spin-rotation effects on radiationless transitions (1971) (9)
- Tracer diffusion of interacting particles on incomplete lattices: Effective medium approximation (1990) (9)
- Single crystal polarized Raman spectra of the solid electrolyte Cu2HgI4; attempt frequencies for ion motion in Ag2HgI4 (1982) (9)
- Inherent amorphous structures and statistical mechanics of melting (1997) (9)
- Modeling ion sensing in molecular electronics. (2014) (9)
- Ionic conductivity in glasses: A Monte-Carlo study of ordered and disordered one-dimensional models (1986) (9)
- The role of dimensionality in the decay of surface effects. (2013) (9)
- Adiabatic and self-consistent-field approximations for coupled vibrations: A simple two-mode comparison (1984) (9)
- Motion mechanisms in framework solid electrolytes: Correlated hopping and liquidlike diffusion (1983) (9)
- Defects in DNA: Lessons from Molecular Motor Design (2012) (9)
- Oligomers of Poly(Ethylene Oxide): Molecular Dynamics with a Polarizable Force Field (1998) (9)
- Electron transfer dynamics (1997) (9)
- Controlling the energy transfer in dipole chains. (2006) (9)
- Charge Transport and Thermoelectric Properties of Carbon Sulfide Nanobelts in Single-Molecule Sensors (2019) (8)
- Energy gap dependence of vibrational dephasing rates in a bath: a semigroup description (2001) (8)
- One-dimensional tunneling-limited conductivity of discrete, ordered conducting particles dispersed in a matrix (1990) (8)
- Improved potential representations in the discrete-variational local-exchange method: The electronic structures of benzene and p-xylene (1984) (8)
- Cubic nonlinear optical response of a molecule in an inhomogeneous solvation environment: A response theory formalism (2001) (8)
- Quantum Interference and Substantial Properties Tuning in Conjugated Z-Ortho-Regio-Resistive Organic (ZORRO) Junctions. (2019) (8)
- Geometric and chelation influences on the electronic structure and optical properties of tetra(carboxylic acid)phenyleneethynylene dyes. (2008) (8)
- A semiclassical approximation for matrix elements involving non-orthogonal bound states (1981) (8)
- Superdefects in Na β″ alumina: Computer simulation of ionic conductivity and conduction mechanisms (1983) (8)
- Boron Subphthalocyanine Based Molecular Triad Systems for the Capture of Solar Energy. (2016) (8)
- Intramolecular electron transfer, with bridge assistance and without, in molecules and models (1984) (8)
- Semiempirical modeling of electrochemical charge transfer. (2017) (8)
- Molecular Junctions Inspired by Nature: Electrical Conduction through Noncovalent Nanobelts. (2019) (8)
- Vibrational predissociation rates and final state distributions for He-ICl and He-I2 using a computationally simple method (1998) (8)
- Simulation of the Buxton-Clarke model for organic photovoltaic cells (2010) (8)
- A fast method for solving both the time-dependent Schrödinger equation in angular coordinates and its associated "m-mixing" problem. (2009) (8)
- Specific solvation effects on electron transfer (1988) (8)
- Semiempirical models for image electrostatics. I. Bare external charge (2001) (8)
- Kinetic lattice grand canonical Monte Carlo simulation for ion current calculations in a model ion channel system. (2007) (8)
- Structural behavior and self-assembly of Lennard-Jones clusters on rigid surfaces. (2005) (8)
- Size dependence of gradient and nongradient optical forces in silver nanoparticles (2007) (7)
- Redfield Treatment of Multipathway Electron Transfer in Artificial Photosynthetic Systems. (2017) (7)
- Large Dipolar Spin-Spin Interaction in a Photogenerated U-Shaped Triradical. (2015) (7)
- Divalent and mixed divalent/monovalent conduction in β″-alumina: A Monte Carlo study (1985) (7)
- Influence of cryptands and crown ethers on ion transport and vibrational spectra of polymer-salt complexes (1990) (7)
- Spectroscopic and photophysical studies of apparent cluster-to-organic-acceptor charge transfer in a molecular cadmium sulfide assembly (1996) (7)
- Thermodynamics and Mechanism of a Photocatalyzed Stereoselective [2+2] Cycloaddition on a CdSe Quantum Dot. (2020) (7)
- Statistical wavefunction method for highly excited vibrational states of polyatomic molecules (1982) (7)
- A perturbed‐mean‐field approach to the decay rates of excited vibrational states in extended systems: An application to I2(Ne)n (1994) (7)
- Quantum mechanical simulations of inelastic scattering in collisions of large clusters: Ar+(H2O)11 (1998) (7)
- Single‐Molecule Pulling: Phenomenology and Interpretation (2012) (7)
- Dipole time correlation functions of the Stockmayer fluid in the microcanonical and canonical ensembles (1993) (7)
- ORIENTATION RELAXATION IN GLASSY POLYMERS. II. DIPOLE-SIZE SPECTROSCOPY AND SHORT-TIME KINETICS (1995) (7)
- Particle motion through a dynamically disordered medium: The effects of bond correlation and application to polymer solid electrolytes☆ (1986) (7)
- Jastrow corrected time-dependent self-consistent field approximation (1999) (7)
- A Silicon Ratchet to Produce Power from Below‐Bandgap Photons (2017) (7)
- Partitioning technique and transport across molecular interfaces: Many‐body effects (2002) (7)
- Molten salt electrolytes. I. Experimental and theoretical studies of LiI/AlCl3 (2001) (7)
- Germanium Fluoride Nanocages as Optically Transparent n-Type Materials and Their Endohedral Metallofullerene Derivatives. (2019) (7)
- A non-equilibrium equation-of-motion approach to quantum transport utilizing projection operators (2014) (7)
- On optical spectroscopy of molecular junctions (2015) (6)
- Size dependences of electronic spectra of rare-gas clusters (1996) (6)
- Stability and phase separation in mixed self-assembled monolayers. (2006) (6)
- Molecular Electronics: from Physics to Computing (2005) (6)
- A n-vector model for charge transport in molecular semiconductors. (2016) (6)
- Single-Walled Carbon Nanotubes and C60 Encapsulated by a Molecular Macrocycle (2003) (6)
- Lateral electron transport in monolayers of short chains at interfaces: A Monte Carlo study (2010) (6)
- Solid electrolytes: some theoretical approaches to ionic motion mechanisms (1982) (6)
- Simulations of structure and transport in polymer electrolytes (1995) (6)
- Electronic structure studies on silylalkanes, alkylsilanes and silysilanes (1983) (6)
- Control mechanisms for transport and nonlinear optical response in organic materials: a tale of twists and barriers (2004) (6)
- Microphase separation as the cause of structural complexity in 2D liquids (2013) (6)
- Electron-phonon coupling effect on charge transfer in nanostructures (2013) (6)
- Unimolecular and Supramolecular Electronics II: Chemistry and Physics Meet at Metal-Molecule Interfaces (2012) (6)
- Fluctuations of conformational states in biological molecules: Theory for anomalous spectral diffusion dynamics (2002) (6)
- Nanofluidic Manifestations of Structure in Liquids: A Toy Model (2019) (6)
- Glass formation and local disorder: Amorphization in planar clusters (1998) (6)
- Chemical reaction facilitates nanoscale mixing (2010) (6)
- Implementation of INDO/SCI with COSMO Implicit Solvation and Benchmarking for Solvatochromic Shifts. (2016) (6)
- Locally coupled open subsystems: A formalism for affordable electronic structure calculations featuring fractional charges and size consistency. (2018) (6)
- Comment on "Frequency-domain stimulated and spontaneous light emission signals at molecular junctions" [J. Chem. Phys. 141, 074107 (2014)]. (2015) (6)
- A first-order transition in the charge-induced conformational changes of polymers (2002) (6)
- Scaled single‐zeta basis set for use with a silicon effective potential: Generalized valence bond description of disilane (1981) (6)
- Frequency‐dependent diffusion in a spherical cavity: The effects of domain structure on ionic conduction in polymer electrolytes (1990) (5)
- Ionic conductivity of new ambient temperature alkali metal glasses AlCl3/NaN(CN)2 (2000) (5)
- Potential energy surfaces of image potential states (2001) (5)
- Dependence of optical lifetime on thermal transitions in some tetraalkylammonium tetrahalometalates (1977) (5)
- The object-oriented development of a parallel application in protein dynamics: why we need software tools for HPCN applications (1996) (5)
- Advances in molecular vibrations and collision dynamics : a research annual (1991) (5)
- Nanomechanical modulation of single-electron tunneling through molecular-assembled metallic nanoparticles (2004) (5)
- Utilizing Coherence to Enhance Function in Chemical and Biophysical Systems (2016) (5)
- INFLUENCE OF ION PAIRING ON CATION TRANSPORT IN THE POLYMER ELECTROLYTES FORMED BY POLY(ETHYLENE OXIDE) WITH SODIUM TETRAFLUOROBORATE AND SODIUM TETRAHYDROBORATE (1983) (5)
- Vibrational states of argon-carbon dioxide molecule: analysis of an internal dynamical transition using self-consistent field techniques (1993) (5)
- Relaxation of vibrationally highly excited diatomics in van der Waals clusters (1985) (5)
- Screened multipole electrostatic interactions at the Debye–Hückel level (2004) (5)
- Conductivity percolation in polyiodide/polymer complexes (1993) (5)
- Energetics and Dynamics of Gated Reactions: Control of Observed Rates by Conformational Interconversion (1989) (5)
- Vibrational excitation in He+(H2O)11 collisions: Quantum calculations and experiment (1999) (5)
- Electron transfer in fixed-nuclei systems: A comparison of propagator descriptions (1979) (5)
- SCF calculations of some electronic properties of tetrathiofulvalene and of some methyl-substituted tetrathiofulvalenes (1974) (5)
- Fourier analysis, correlation functions and nonadiabatic electron transfer: Wavepackets and exact representations (1994) (5)
- Electron pairing in designer materials: a novel strategy for a negative effective Hubbard U. (2015) (5)
- Conductivity and ordering on the planar honeycomb lattice: A Monte Carlo study of transport and order parameters in β″ aluminas (1986) (5)
- Excitonic energy transport in wide-band inorganic scintillators (2002) (5)
- Reduced basis set for the gold atom in cluster complexes (2004) (4)
- Wavefunctions and eigenvalues of image potential states (2001) (4)
- Selective energy and phase transfer in the photodissociation of I2 in argon clusters: Quantum dynamics simulations (2006) (4)
- Framework solid electrolytes: Effective potentials and conditional probabilities for correlated motion (1981) (4)
- Hot injection dynamics: design mechanisms and ideas. (2011) (4)
- TRANSpull: computes pulling coupled to transport properties of single molecules. (2011) (4)
- Computational studies of polyelectrolytes containing zeolitic fragments (1999) (4)
- Effect of basis function overlap on intramolecular electron transfer amplitudes: some results for a two-site hubbard model (1977) (4)
- Correlation effects in the structural properties of framework solid electrolytes (1987) (4)
- Excited state enhancement of non-linear optical response in the push–pull imide and diimide chromophores (2006) (4)
- Fluctuations in liquids and glasses (2002) (4)
- Estimation of intramolecular polaron coupling constants for tetracyanoquinodimethan and its anion (1976) (4)
- Understanding the Electronic Structure Properties of Bare Silver Clusters as Models for Plasmonic Excitation (2015) (4)
- Hot Injection Processes in Optically Excited States: Molecular Design for Optimized Photocapture (2014) (4)
- Pseudopotential floating spherical gaussian orbital calculations on group IV hydrides (1978) (4)
- Orientation motion in glassy polymers (1994) (4)
- Superradiance of J-aggregates: correspondence between an infinite disordered chain and a regular finite chain (2003) (4)
- Nonequilibrium isolated molecule limit (2008) (4)
- Geometry dependent features of optically induced forces between silver nanoparticles. (2006) (4)
- Quantum embedding for material chemistry based on domain separation and open subsystems (2020) (4)
- Molecular conductance junctions: A theory and modeling progress report (2002) (4)
- Conical intersections: Relaxation, dephasing, and dynamics in a simple model (2004) (4)
- Stress-biased rearrangements and preyield behavior in glasses. (2006) (4)
- Measuring Dipole Inversion in Self-Assembled Nano-Dielectric Molecular Layers. (2018) (4)
- A new, simple ab initio pseudopotential for use in FSGO calculations: Application to some lithium compounds (1977) (4)
- Introduction to Organic Semiconductors Using Accessible Undergraduate Chemistry Concepts (2018) (4)
- Static mean-field theory for molecular vibrations: Self-consistent correlation corrections (1989) (4)
- The Physics of Solar Cells; Third Generation Photovoltaics: Advanced Solar Energy Conversion (2004) (3)
- Conductance of Molecular Wires (2000) (3)
- Electron transfer in a two-level system within a Cole-Davidson vitreous bath. (2014) (3)
- Parametrization of an anharmonic Kirkwood-Keating potential for AlxGa1-xAs alloys. (2005) (3)
- Effect of the reflectional symmetry on the coherent hole transport across DNA hairpins. (2017) (3)
- The iterative self-consistent reaction-field method: The refractive index of pure water (2011) (3)
- Time-resolved two-photon photoemission spectroscopy of image potential states: A phenomenological approach (2001) (3)
- Description of metals based on localized electrons (2002) (3)
- Accurate and General Solutions to Three-Dimensional Anisotropies: Applications to EPR Spectra of Triplets Involving Dipole−Dipole, Spin−Orbit Interactions and Liquid Crystals (2010) (3)
- Probing Molecular‐Transport Properties using the Superconducting Proximity Effect (2017) (3)
- Thermodynamic manifestations of structure fluctuations in liquids. (2004) (3)
- Polymer solid electrolytes. Charge transport mechanisms (1991) (3)
- Solid state chemistry?techniques. By A. K. Cheetham and P. Day, Editors, Clarendon, Oxford, 1987 (1988) (3)
- Variable-Range Charge Hopping in DNA (2007) (3)
- Role of dislocations in aggregation of photoproduced vacancies in crystals (2000) (3)
- Single-Ion Conducting Polymer Electrolytes: Synthesis and Characterization (1988) (3)
- Quantum Interference in Acyclic Molecules (2011) (3)
- Erratum: Dynamics of energy flow for CH overtone excitations: Theoretical and experimental studies of CH3C ≡ CH [J. Chem. Phys. 88, 7434 (1988)] (1988) (3)
- Solvent Effects on the Molecular Quadratic Hyperpolarizabilites (1995) (3)
- Nano-Hype: The Truth Behind the Nanotechnology Buzz and The Nanotech Pioneers: Where Are They Taking Us? (2007) (3)
- Second Linear Response Theory and the Analytic Calculation of Excited-State Properties. (2021) (3)
- Chirality on Surfaces: Modeling and Behaviour. (2007) (3)
- Manifestations of charged lattice defects in excitonic luminescence and control over properties of wide-band scintillation crystals (2004) (3)
- Selective solvation effects on mixed-valency species in mixed solvents (1989) (3)
- Application of quantum coherence and decoherence (2011) (3)
- Influence of structural dynamics on charge recombination rates in photogenerated radical ion pairs: Evidence from EPR spectroscopy and computation (2007) (2)
- Langmuir monolayers with internal dipoles: Understanding phase behavior using Monte Carlo simulations. (2010) (2)
- On Moment Conserving Decoupling Techniques for Electron Propagators (1972) (2)
- Inter-basin fluctuations in glass-forming liquids: short time and long time thermodynamic susceptibilities (2002) (2)
- Refractive indices of molecules in vapor and liquid: Calculations on benzene (1999) (2)
- Molecular Engineering Approaches to Molecular and Macromolecular Nonlinear Optical Materials: Recent Theoretical and Experimental Results (1988) (2)
- Stepwise “Dark Photoswitching” of Photochromic Dimers in a Junction (2017) (2)
- Building Electronic Function Into Nanoscale Molecular Architectures | NIST (2007) (2)
- Site Trapping and Commensurability Effects in Framework Solid Electrolytes (1983) (2)
- Mechanical properties of dynamically disordered networks (1991) (2)
- Pseudopotential calculations using the FSGO method: Applications to first-row hydrides (1977) (2)
- Ionic diffusion in dynamically-disordered materials: Motion on a renewing, percolative lattice (1994) (2)
- Orbital Control and Coherent Charge Transport in Transition Metal Platinum(II)–Platinum(II) Lantern Complexes in Molecular Junctions (2020) (2)
- Pecularities of pore relaxation in nanoclusters (2016) (2)
- Exciton-induced lattice processes and their back action on exciton dynamics in alkali-halide and rare-gas crystals (2000) (2)
- Nonlinear Optical Phenomena in Conjugated Organic Chromophores. Theoretical Investigations via a π‐Electron Formalism. (1992) (2)
- FLUCTUATIONS, STRUCTURE FACTORS AND CORRELATIONS: IONIC TRANSPORT IN FRAMEWORK ELECTROLYTES (1989) (2)
- First Hyperpolarizability of Molecular Chromophores: Practical Computational Approaches (1998) (2)
- Erratum: Substantial photovoltaic response and morphology tuning in benzo[1,2-b:6,5-b′]dithiophene (bBDT) molecular donors (Chemical Communications (2014) 50 (4099-4101) DOI: 10.1039/C3CC49620A) (2014) (2)
- Concepts in the design and engineering of single-molecule electronic devices (2019) (2)
- Conduction of Metal-Thin Organic Film-Metal Junctions at Low Bias (2018) (2)
- Decoherence control: A feedback mechanism based on hamiltonian tracking (2006) (2)
- Comparison of FSGO, Hartree–Fock–Roothaan and pseudopotential calculations for Li2 (1978) (2)
- Efficiency of organic light-emitting diodes (1999) (2)
- Supercooling in a two-dimensional Lennard-Jones mixture (2001) (2)
- PNP Cyclic Peptide Ion Channel Model (2007) (2)
- Self‐Assembly: Molecular Self‐Assembled Monolayers and Multilayers for Organic and Unconventional Inorganic Thin‐Film Transistor Applications (Adv. Mater. 14–15/2009) (2009) (2)
- Non-Adiabatic Electron Transfer: Some Dynamical and Electronic Extensions of Standard Rate Expressions (1990) (2)
- Cover Picture: Thiophene–Diazine Molecular Semiconductors: Synthesis, Structural, Electrochemical, Optical, and Electronic Structural Properties; Implementation in Organic Field‐Effect Transistors (Chem. Eur. J. 20/2009) (2009) (2)
- Vibrational States of Van der Waals and Hydrogen-Bonded Clusters: A Self Consistent Field Approach (1990) (2)
- Coulomb Trapping Effects in Polymer Solid Electrolytes: A Simulation Study of Stoichiometry Dependence (1988) (2)
- Ascertaining the limitations of low mobility on organic solar cell performance (2012) (2)
- Modeling plasmonics: a Huygens subgridding scheme for Lorentz media. (2012) (2)
- Electron correlation effects in reduced or oxidized mixed-valency molecules (1985) (2)
- Tunable Quantum Temperature Oscillations in Graphene and Carbon Nanoribbons (2013) (2)
- A Time-Dependent Density Functional Theory Study of the Impact of Ligand Passivation on the Plasmonic Behavior of Ag Nanoclusters (2017) (1)
- Dynamics of Energy Flow from CH Overtone Excitations: Theoretical and Experimental Studies of CH3CCH. (1988) (1)
- IMPURITY DOPING OF A SIMPLE METAL CLUSTER : AN AB INITIO STUDY OF LI9F (1994) (1)
- Improvements in our understanding of how molecules transport charge , and how they interface to the macroscopic world , are fueling new devices and applications (1)
- Finite-difference time-domain simulation of light induced charge dynamics in silver nanoparticles. (2012) (1)
- Excited Vibrational States: Semiclassical Self-Consistent-Field and Statistical Considerations (1987) (1)
- Calculating scattering cross sections in the near field: Analytic proof and numerical verification (2013) (1)
- Electron transfer in mixed-valence clusters: spin-dependent dielectric loss and Hamiltonian parameters (1995) (1)
- Innentitelbild: Organic Photovoltaics: Elucidating the Ultra‐Fast Exciton Dissociation Mechanism in Disordered Materials (Angew. Chem. 29/2014) (2014) (1)
- Nonlinear Optical Materials Based on Benzobisthiazole. Electronic Structure/Molecular Architecture/Polarizability/Hyperpolarizability Relationships Derived from π-Electron Theory (1987) (1)
- Molecular Wire Interconnects: Chemical Structural Control, Resonant Tunneling and Length Dependence (1998) (1)
- MOLpull: A tool for molecular free energy reconstruction along a pulling coordinate (2010) (1)
- Atomic classes: Rearrangement processes (1999) (1)
- THEORETICAL AND EXPERIMENTAL STUDIES OF HEMIQUINONES AND COMMENTS ON THEIR SUITABILITY FOR MOLECULAR INFORMATION STORAGE ELEMENTS. (1982) (1)
- Calculation and electronic description of molecular quadratic hyperpolarizabilities employing the ZINDO-SOS quantum chemical formalism. Chromophore architecture and substituent effects (1994) (1)
- A Study of Electrocyclic Reactions in a Molecular Junction: Mechanistic and Energetic Requirements for Switching in the Coulomb Blockade Regime. (2017) (1)
- MD studies of transport in polymer-salt complexes : a progress report (1990) (1)
- Frequency-dependent second harmonic generation in acentric chromophoric self-assembled NLO materials (1994) (1)
- Quantum effects in chemistry: seven sample situations (2011) (1)
- A Molecular Complex Model for the Chemisorption of Hydrogen on a Nickel Surface (2015) (1)
- Time Dependent Quantum Mechanical Calculations of the Dissociation Dynamics of the Cluster Hen-I2 (1987) (1)
- Cover Picture: Spectroscopic Tracking of Molecular Transport Junctions Generated by Using Click Chemistry (Angew. Chem. Int. Ed. 28/2009) (2009) (1)
- Charge-memory effect in a polaron model : equation-of-motion method for Green functions (2008) (1)
- Development of formalisms based on locally coupled open subsystems for calculations in molecular electronic structure and dynamics (2018) (1)
- Registration and identification of low γ-activities: the optimal way of processing measurement data☆ (2002) (1)
- Density of States and Transmission in Molecular Transport Junctions (2005) (1)
- Resonant energy transfer under the influence of the evanescent field from the metal. (2017) (1)
- Corrigendum: Intermediate tunnelling-hopping regime in DNA charge transport. (2017) (1)
- Quantum simulations of vibrational dephasing of molecules in a cryogenic environment: HArF in an argon cluster (2002) (1)
- Born Oppenheimer Dynamics Near Metal Surfaces (2009) (1)
- Heterophasic oscillations in nanoscale systems. (2008) (1)
- The Role of Intermolecular Interactions in Molecular Electronics: Computational Design of Architectures with Large Second-Order Optical Nonlinearities (1994) (1)
- Emergent Properties in Locally Ordered Molecular Materials (2014) (1)
- CHAPTER 4:Plasmon-enhanced Solar Chemistry: Electrodynamics and Quantum Mechanics (2013) (1)
- Microscopic study of electrical transport through single molecules with metallic contacts: Organic molecules and finite carbon nanotube (2002) (1)
- Polymeric Electrolytes and Polyelectrolytes: Salt Concentration and Domain Effects on Conductivity (1988) (1)
- Charge Injection in Molecular Devices — Order Effects (2004) (1)
- SOME SYMMETRY CONSIDERATIONS CONCERNING THE ROLE OF ATOMIC D ORBITALS IN CHEMICAL BONDS- DISCUSSION AND SOME CALCULATIONAL EXAMPLES (1977) (1)
- Semiclassical Theory for Dissipative Tunneling Through a Molecular Wire (2002) (1)
- Electronic states of Cu(1 1 1)/C6H6. A dielectric continuum approach and a heterogeneous solvation model (2002) (1)
- VLBI Observations of the M81-M82 Pair of Galaxies (1987) (1)
- Ion modulated electroactivity in thin-film polymers derived from bipyridyl and phenanthroline complexes of iron (1995) (1)
- Pecularities of nanoparticle reflection from a barrier (2013) (1)
- Inside Cover: Organic Photovoltaics: Elucidating the Ultra‐Fast Exciton Dissociation Mechanism in Disordered Materials (Angew. Chem. Int. Ed. 29/2014) (2014) (1)
- Calculating Molecular Conductance (2011) (1)
- Computational studies of lithium affinities for zeolitic fragments (2000) (1)
- Ab initio Studies, using the FSGO-pseudopotential method, of the electronic structure in group IV cluster molecules M(LH3)4; M, L = C, Si, Ge (1981) (0)
- Effects of hydration onmolecular junction transport (2006) (0)
- Non‐Adiabatic Effects in Electron Tunneling in Molecular Junctions (2008) (0)
- Erratum: “A general formulation for magnetic exchange coupling within long-distance radical ion pairs” [J. Chem. Phys. 123, 064504 (2005)] (2005) (0)
- Size and Scale: A Walk from Kilometers to One Nanometer (2016) (0)
- Molecular Electronics : Devices , Materials and Contacts (2007) (0)
- Projection operators - non-equilibrium Green functions approach to quantum transport (2014) (0)
- Symmetry, chirality and geometry: Chemical variation and the effects on molecular conductance (2007) (0)
- Pseudopotential calculations using the FSGO Method: Application to first-row hydrides (1977) (0)
- PNP Cyclic Peptide Ion Channel (2007) (0)
- Determination of potential energy surfaces of linear triatomics from vibration-rotation spectra: An inversion method applied to CO2 (1988) (0)
- π‐π Interactions, Architecture, and Bandwidths in “Molecular Metals”. A Synthetic and Electronic Structure Study of Monomeric and Cofacially Joined Dimeric Germanium Phthalocyanines (1986) (0)
- MAGNUS GREEN SALT SOLID SOLUTIONS CONTAINING MIXED-VALENCE PLATINUM CHAINS: AN APPROACH TO 1-D METALS. (1974) (0)
- Pseudopotential calculations using the FSGO Method: Application to first-row hydrides (1977) (0)
- The Cover Picture (1948) (0)
- Coarse-Grained Molecular Dynamics Study of Cyclic Peptide Nanotube Insertion into a (2009) (0)
- Nonlinear Dynamics and Nucleation Kinetics in Near-Critical Liquids (1996) (0)
- PHOTOCHEMISTRY OF BETA,GAMMA-UNSATURATED KETONES, SPEZIFIC REACTIVITY OF S2, S1, AND T1 IN 2,2,7,7-TETRAMETHYL-3,5-CYCLOHEPTADIENONE AND CORRELATIONS WITH INDO CALCULATIONS (1975) (0)
- Universal Scaling Properties of Dendrimers with Flexible Branches (2008) (0)
- Ultrasensitive, Ultradense Nanoelectronic Biosensing with Nanoparticle Probes (2006) (0)
- Molecular wires: Charge injection, charge transport and motion mechanisms in DNA (2001) (0)
- Weak field control employing the stochastic surrogate Hamiltonian (2008) (0)
- Mathematics, computational chemistry, and battery building: some notions (1998) (0)
- Make only small plans (2007) (0)
- Molecular Transport Junctions: Some Mysteries and Some (Partial) Answers (2010) (0)
- Semiclassical Theory for Dissipative Tunneling towards the Medium (2001) (0)
- Molecular photovoltaics: Tricks from theory, from fission to gaps to traps (2012) (0)
- Reply to Comment by Alexandrov and Bratkovsky [cond-mat/0603467, cond-mat/0606366] (2006) (0)
- INTERGROUP ELECTRON TRANSFER, BACK ELECTRON TRANSFER, BACK TRANSFER QUENCHING, AND RELAXATION PROCESSES. (1982) (0)
- Time-dependent Behavior of Molecular Transport (2018) (0)
- Quantum teleportation in artificial photosystems: possibilities and limitations (2014) (0)
- Fe b 20 13 Single-molecule pulling : phenomenology and interpretation (2013) (0)
- Electronic Structure and Spectroscopy of Nickel(II), Palladium(II), and Platinum(II) Acetylacetonate Complexes. (1993) (0)
- Solid Electrolytes: Mechanisms for Achieving Optimal Conductivity. (1984) (0)
- IONIC CHARGE TRANSPORT IN MOLECULAR MATERIALS: POLYMER ELECTROLYTES (1999) (0)
- Composite, Polymer-Based Electrolytes for Advanced Batteries (2001) (0)
- Coulombic interaction and charge transfer in polymer electrolytes (1989) (0)
- Stretched-exponential relaxation and hidden power laws in a solidifying 2D liquid (2012) (0)
- Mechanistic Investigations of Fast-Ion Conductivity. (1986) (0)
- Science: Especially about the future (2015) (0)
- A direct basis approach to nonorthogonality in second quantization. Theory and application (2015) (0)
- DNA Charge Motion: Regimes and Behaviors (2005) (0)
- 2D Lennard-Jones as complex liquid (2006) (0)
- On large temporal local-structure-based scale in 2D Lennard-Jones liquid (2005) (0)
- Electronic Structure and Spectroscopy of Cadmium Sulfide Clusters. (1996) (0)
- Structural Optimization of Zn(II)-Activated MR Imaging Probes (2013) (0)
- Transport Through A Molecule Or A Dot: Capacitance, Hysteresis, DNA And Switching (2005) (0)
- Cover Picture: A Study of Electrocyclic Reactions in a Molecular Junction: Mechanistic and Energetic Requirements for Switching in the Coulomb Blockade Regime (ChemPhysChem 12/2017) (2017) (0)
- Fundamental Studies of Polyphosphazene and Polysiloxane Polyelectrolytes for Electrochemical Devices (1994) (0)
- Single particle‐hole approximation to two‐particle green function for ethylene (2009) (0)
- Wave Functions , Density Functionals , and Arti fi cial Intelligence for Materials and Energy Research : Future Prospects and Challenges Mart í n (2018) (0)
- What makes a complex liquid complex (2012) (0)
- Charge transport and charge clustering in polymer electrolytes: results from simulations (1993) (0)
- AMPHI-PIC J-Aggregates: Degree of Disordering and of Thermal Relaxation of Photoproduced Excitons (2005) (0)
- Mark Ratner Interview on Nanotechnology (2006) (0)
- Inelastic effects in noise properties of molecular junctions (2007) (0)
- Application of a Non-equilibrium Green's function method to electrical transport through single molecular-assembled metallic nanoparticles (2002) (0)
- Atom vacancies and electronic transmission Stark effects in boron nanoflake junctions (2020) (0)
- Domain Separated Density Functional Theory for Reaction Energy Barriers and Optical Excitations. (2020) (0)
- Effects of Au-molecule bonding interface on organic structure (2018) (0)
- SERS theory: The chemical effect of Rhodamine 6G adsorption on silver surfaces on its Raman spectrum (2017) (0)
- Variable-Range Charge Hopping in DNA: Perspectives from Physics, Chemistry, and Biology (2007) (0)
- Understanding Crosstalk Between Parallel Molecular Wires (2012) (0)
- A Statistical Theory of Local Structure and Phase Transitions in Condensed Systems (1997) (0)
- Characterization of Polyiodide-Polymer Complexes by Resonance Ranan Spectroscopy (1990) (0)
- Transport in Molecular Junctions: Thoughts Coherent and Incoherent (2009) (0)
- IONIC DIFFUSION IN POLYMER ELECTROLYTES: DYNAMIC DISORDER HOPPING MODELS (1990) (0)
- Molecular and Macromolecular Nonlinear Optical Materials. Probing Architecture/Electronic Structure/Frequency Doubling Relationships via an SCF-LCAO MECI π Electron Formalism. (1988) (0)
- Pseudopotential calculations using the FSGO method: Applications to first-row hydrides (1977) (0)
- On Proton Mobilities in Individual Hydrogen Bonds (1976) (0)
- The Mechanism and Modeling of Conductivity in Polymer Electrolytes (1994) (0)
- Self-Consistent Field and Statistical Wavefunction Methods for Excited Vibrational States of Polyatomic Molecules (1982) (0)
- Response to comment by Di Ventra on “Molecular Junctions: Clearing Mists” (2009) (0)
- Photo-induced Current through Molecular Junction in the Weak Molecule-Lead Coupling Limit (2018) (0)
- Design Synthesis and Theory of Ion Transport in a New Class of Solid Polyelectrolytes. (1997) (0)
- Anomalous scaling properties of optical excitations in random media (1999) (0)
- Lifting of Accidental Degeneracy in Molecular Vibrations Probed with Ultrahigh Vacuum Tip-Enhanced Raman Spectroscopy (2018) (0)
- A soft configuration model for wearless sliding friction (1999) (0)
- Control of the energy gap in a molecular junction for making a molecular rectifier (2018) (0)
- Fröhlich polaron model for trapping of Compton electrons in hydrogen-bonded glasses (1972) (0)
- Effect of strong coupling between photonics mode and molecular exciton on Franck-Condon blockade (2017) (0)
- Approximate Separability and Choice of Coordinates for Excited Vibrations of Polyatomic Molecules and Clusters (1988) (0)
- A Gentle Introduction to Nanotechnology and Nanoscience (2006) (0)
- THE .PI±PI. INTERACTIONS AND BANDWIDTHS IN MOLECULAR METALS. A CHEMICAL, STRUCTURAL, PHOTOELECTRON SPECTROSCOPIC, AND HARTREE-FOCK-SLATER STUDY OF MONOMERIC AND COFACIALLY JOINED DIMERIC SILICON PHTHALOCYANINES (1985) (0)
- Exploring scientific images with creativity and insight (2019) (0)
- Non-Linear Optical Properties of Matter CHALLENGES AND ADVANCES IN COMPUTATIONAL CHEMISTRY AND PHYSICS (2007) (0)
- Titelbild: Spectroscopic Tracking of Molecular Transport Junctions Generated by Using Click Chemistry (Angew. Chem. 28/2009) (2009) (0)
- Cover Picture: Optical and Vibrational Properties of Toroidal Carbon Nanotubes (Chem. Eur. J. 14/2011) (2011) (0)
- Substrate and Dipole Effects in Metal-Molecule-Semiconductor Heterostructures (2006) (0)
- Computational Nanophotonics: modeling optical interactions and transport in tailored nanosystem architectures (2014) (0)
- MODELS FOR .PI±PI. INTERACTIONS IN MOLECULAR METALS. IONIZATION ENERGIES, ELECTRONIC STRUCTURE, AND THROUGH-SPACE/THROUGH-BOND INTERACTIONS IN (2.2)PARACYCLOPHANE. A HARTREE-FOCK-SLATER STUDY (1984) (0)
- Proposal Computational Nanophotonics: Modeling Optical Interactions and Transport in Tailored Nanosystem Architectures in response to SC Program LAB 03-17 Theory, Modeling and Simulation in Nanoscience submitted by Argonne National Laboratory Principal Investigator: (2005) (0)
- Molecular Junction Transport - Some Vibronic Effects (2007) (0)
- Year-End Report Accurate Electronic Structure Theory of Quantum Dots (0)
- Pseudopotential calculations. IV. Some results for zinc difluoride (2009) (0)
- Erratum: Intramolecular electron transfer in simple model systems: A propagator study (The Journal of Chemical Physics (1977) 66 (938) (1977) (0)
- Polymer Electrolytes: Hopping, Domain Structures and Frequency-Dependent Conductivity (1990) (0)
- Molecular Transport Structures: Elastic Scattering, Vibronic Effects and Beyond (2006) (0)
- Erratum: Electron transport through thin organic films in metal-insulator-metal junctions based on self-assembled monolayers (Angewandte Chemie - International Edition (2001) 123 (5075-5085)) (2002) (0)
- Plasmon-enhanced Solar Chemistry: Electrodynamics and Quantum Mechanics (2013) (0)
- Quantum Chemistry Part I (2004) (0)
- Fast Protonic Conducting Solid Electrolytes. (1987) (0)
- Windus 1998 631 G * basis set for atoms K through Zntle (2017) (0)
- A STATISTICAL WAVE FUNCTION MODEL FOR CARBON-HYDROGEN/CARBON-DEUTERIUM OVERTONE LINEWIDTHS: APPLICATION TO BENZENE, BENZENE-D6, BENZENE-D5 AND PENTAFLUOROBENZENE (1985) (0)
- Thermal motions in complex liquids: the 2D Lennard-Jones liquid (2017) (0)
- INVITED ARTICLE Simulating strong field control of axial chirality using optimal control theory (2012) (0)
- Spectral Behavior of Defects in Ice — Quasiparticle Model (1969) (0)
- Barrier height modulation and dipole moments in metal-molecule-silicon diodes (2007) (0)
- Rational design, construction, and processing of high-performance nonlinear, optical materials (1994) (0)
- Electronic Structure Models: Computations, Chemical Insights and Appropriateness (1995) (0)
- Hallmarks of complexity in a "simple" system: Stretched-exponents and power-laws in a solidifying 2D liquid (2012) (0)
- Development of Highly-Conductive Polyelectrolytes for Lithium Batteries (2003) (0)
- Energy Frontier Research Centers (EFRCs): A Response to Five Challenges for Science and the Imagination (2011 EFRC Summit, panel session) (2011) (0)
- Base Pair Sequence and Hole Transfer through DNA: Rational Design of Molecular Wires (2011) (0)
- Bioinspired Supramolecular Enzymatic Systems (2012) (0)
- An Electronic Cotunneling Model of STM-Induced Unimolecular Surface Reactions (2018) (0)
- Electronic Structure of Substituted Phthalocyanines: A Hartree-Fock-Slater Study of Octacyano- and Octafluoro-Substituted (Phthalocyaninato)silicon Dihydroxide. (1988) (0)
- Molecular Wires: Resonances, Staircases, Rectification, Bonding and Speculation (1997) (0)
- Structural Control, Resonant Tunneling and Length Dependence (1998) (0)
- THE SCREENED INDO (INDO S) MODEL- APPLICATION TO PHOTOELECTRON SPECTRUM OF BENZONITRILE (1976) (0)
- Inelastic electron transport: IETS, NDR, switching, and hysteresis (2005) (0)
- Third-Order Optical Susceptibilities of Molecular and Polymeric Materials. Symmetry, Frequency, and Chromophore Structure Dependence as Probed by π-Electron Theory (1988) (0)
- MCW07 Simple Models for Molecular Transport Junctions (2007) (0)
- Modelling Molecular Structures (1997) (0)
- Structure changes in glassforming liquids upon cooling and compression. (2004) (0)
- Polymer Nanomaterials: Ionic Conductivity, Relaxation, and Chromophore Nonlinear Optics (1992) (0)
- Ion Modulated Electroactivity in Thin Film Metallopolymers (1994) (0)
- Energy and Nanoscience A More Perfect Union (2009) (0)
- MURI: Surface-Templated Bio-Inspired Synthesis and Fabrication of Functional Materials (2006) (0)
- heoretical calculation of the photo-induced electron transfer rate between a old atom and a gold cation solvated in CCl 4 anning (2011) (0)
- Molecular Transport Junctions : An Introduction 2 (2004) (0)
- A pr 2 00 6 Comment on Hysteresis , Switching , and Negative Differential Resistance in Molecular Junctions : a Polaron Model , by (2018) (0)
- Understanding electroluminescence spectra in weakly coupled single-molecule junctions (2010) (0)
- Born Oppenheimer Dynamics Near Metal Surfaces between surfaces (2009) (0)
- Microscopic theory of electromagnetic energy transport in nanostructured media (2003) (0)
- Monte Carlo Studies of Phase Transitions and Cooperative Motion in Langmuir Monolayers with Internal Dipoles (2010) (0)
- An exact dynamical solution to a linear chain doublet exciton with exponential memory (1978) (0)
- Thermoelectric Corrections to Quantum Measurement (2016) (0)
- Emerging technologies (2007) (0)
- Energy Storage: Enhanced Energy Storage and Suppressed Dielectric Loss in Oxide Core–Shell–Polyolefin Nanocomposites by Moderating Internal Surface Area and Increasing Shell Thickness (Adv. Mater. 44/2012) (2012) (0)
- Self-consistent study of electrical transport through finite semiconducting carbon nanotubes with metallic contacts (2003) (0)
- Controlling Conformations of Conjugated Polymers and Small Molecules: The Role of Nonbonded Interactions KEVIN KOHLSTEDT, (2013) (0)
- Influence of Macrocyclic Ligands on Ion Transport in Solid Polyelectrolytes (1990) (0)
- Conductive grain systems: relaxation under strong electric fields (2017) (0)
- Mean-Field Approach to Vibrational Energy Levels and Tunneling Dynamics in Polyatomic Systems (1986) (0)
- Mesoscopic Features of Charge Generation in Organic Semiconductors (2015) (0)
- MCW07 Modeling Charging-based Switching in Molecular Transport Junctions (2007) (0)
- Polarization model revisited (2008) (0)
- Practical Computational Approaches to Molecular Properties (2018) (0)
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Other Resources About Mark Ratner
What Schools Are Affiliated With Mark Ratner?
Mark Ratner is affiliated with the following schools:
- University of Southern Denmark
- Uppsala University
- Weizmann Institute of Science
- University of Mons-Hainaut
- Northwestern University
- University of Catania
- University of Warwick
- Bar-Ilan University
- Pusan National University
- Northwestern University
- Tel Aviv University
- Brooklyn College
- Delft University of Technology
- Nanyang Technological University
- Harvard University