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Lista de obras de Mark Ratner

"Supersaturated" self-assembled charge-selective interfacial layers for organic solar cells

artículo científico publicado en 2014

A Simple Index for Characterizing Charge Transport in Molecular Materials.

artículo científico publicado en 2015

A Study of Electrocyclic Reactions in a Molecular Junction: Mechanistic and Energetic Requirements for Switching in the Coulomb Blockade Regime

A Study of Electrocyclic Reactions in a Molecular Junction: Mechanistic and Energetic Requirements for Switching in the Coulomb Blockade Regime.

artículo científico publicado en 2017

A fast method for solving both the time-dependent Schrödinger equation in angular coordinates and its associated "m-mixing" problem.

artículo científico publicado en 2009

A general formulation for magnetic exchange coupling within long-distance radical ion pairs

scientific article published on 01 August 2005

A n-vector model for charge transport in molecular semiconductors

artículo científico publicado en 2016

A non-equilibrium equation-of-motion approach to quantum transport utilizing projection operators ⬇️

artículo científico publicado en 2014

A rate constant expression for charge transfer through fluctuating bridges

Absolute rates of hole transfer in DNA.

artículo científico publicado en 2005

Accurate Prediction of Band Gaps in Neutral Heterocyclic Conjugated Polymers

article published in 2002

Adsorption of Polar Molecules on a Molecular Surface

article published in 2001

All-Atom Numerical Studies of Self-Assembly of Zwitterionic Peptide Amphiphiles

An agent-based approach for modeling molecular self-organization

artículo científico publicado en 2004

Application of quantum coherence and decoherence

Arene Hapticity in (C6H6)Cr(CO)n(n= 1−5) Complexes: A DFT Study of Singlet and Triplet Energy Surfaces

Aspects of Intervalence Charge Transfer in Cyanide-Bridged Systems: Modulated Electric Field Assessment of Distances, Polarizability Changes, and Anticipated First Hyperpolarizability Characteristics

Assembly of nanorods into designer superstructures: the role of templating, capillary forces, adhesion, and polymer hydration

artículo científico publicado en 2010

Benchmarking Semiempirical Methods To Compute Electrochemical Formal Potentials

artículo científico publicado en 2018

Between superexchange and hopping: an intermediate charge-transfer mechanism in poly(A)-poly(T) DNA hairpins

artículo científico publicado en 2013

Bioactive protein nanoarrays on nickel oxide surfaces formed by dip-pen nanolithography

artículo científico publicado en 2004

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

artículo científico publicado en 2012

Boron Subphthalocyanine Based Molecular Triad Systems for the Capture of Solar Energy.

artículo científico publicado en 2016

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

article by Antonio Facchetti et al published October 2004 in Journal of the American Chemical Society

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 i

article

Capillary Force on a Nanoscale Tip in Dip-Pen Nanolithography ⬇️

artículo científico publicado el 17 de abril de 2003

Capillary force in atomic force microscopy

artículo científico publicado en 2004

Carborane-based pincers: synthesis and structure of SeBSe and SBS Pd(II) complexes

artículo científico publicado en 2009

Chain Length Dependence of the Dielectric Constant and Polarizability in Conjugated Organic Thin Films

artículo científico publicado en 2017

Challenges in distinguishing superexchange and hopping mechanisms of intramolecular charge transfer through fluorene oligomers

artículo científico publicado en 2008

Charge Hopping in Molecular Wires as a Sequence of Electron-Transfer Reactions

Charge Transport across DNA-Based Three-Way Junctions.

artículo científico publicado en 2015

Charge Transport and Thermoelectric Properties of Carbon Sulfide Nanobelts in Single-Molecule Sensors

Charge Transport in Conjugated Aromatic Molecular Junctions:  Molecular Conjugation and Molecule−Electrode Coupling

Charge conduction and breakdown mechanisms in self-assembled nanodielectrics

artículo científico publicado en 2009

Charge transport network dynamics in molecular aggregates

artículo científico publicado en 2016

Chemical fabrication of heterometallic nanogaps for molecular transport junctions

artículo científico publicado en 2009

Chemistry at molecular junctions: Rotation and dissociation of O2 on the Ag(110) surface induced by a scanning tunneling microscope

artículo científico publicado en 2013

Chiral electron transport: Scattering through helical potentials

artículo científico publicado en 2009

Chiral molecular films as electron polarizers and polarization modulators

artículo científico publicado en 2012

Chiral separation: mechanism modeling in two-dimensional systems.

artículo científico publicado en 2007

Coherent control of molecular torsion

artículo científico publicado en 2011

Comment on "Frequency-domain stimulated and spontaneous light emission signals at molecular junctions" [J. Chem. Phys. 141, 074107 (2014)]. ⬇️

artículo científico publicado en 2015

Communication: Active-space decomposition for molecular dimers.

artículo científico publicado en 2013

Compensation of Coulomb blocking and energy transfer in the current voltage characteristic of molecular conduction junctions

artículo científico publicado en 2012

Computation of Dielectric Response in Molecular Solids for High Capacitance Organic Dielectrics

artículo científico publicado en 2016

Conformational Molecular Rectifiers

Conformational order in aggregates of conjugated polymers.

artículo científico publicado en 2015

Conformationally Gated Charge Transfer in DNA Three-Way Junctions.

artículo científico publicado en 2015

Conformationally gated switching between superexchange and hopping within oligo-p-phenylene-based molecular wires

artículo científico publicado en 2005

Conical Intersections: Relaxation, Dephasing, and Dynamics in a Simple Model

article

Connection between Hybrid Functionals and Importance of the Local Density Approximation

artículo científico publicado en 2016

Constructing diabatic states from adiabatic states: extending generalized Mulliken-Hush to multiple charge centers with boys localization

artículo científico publicado en 2008

Control by decoherence: weak field control of an excited state objective

Control mechanisms for transport and nonlinear optical response in organic materials: a tale of twists and barriers

article

Control of Charge Carriers and Band Structure in 2D Monolayer Molybdenum Disulfide via Covalent Functionalization

scientific article published on 15 January 2020

Controlling Electron Transfer in Donor−Bridge−Acceptor Molecules Using Cross-Conjugated Bridges ⬇️

artículo científico publicado el 3 de noviembre de 2010

Controlling conformations of conjugated polymers and small molecules: the role of nonbonding interactions.

artículo científico publicado en 2013

Controlling electron transfer dynamics in donor-bridge-acceptor molecules by increasing unpaired spin density on the bridge

scientific article published on 20 February 2007

Corrigendum: Intermediate tunnelling-hopping regime in DNA charge transport

artículo científico publicado en 2017

Cotunneling model for current-induced events in molecular wires

artículo científico publicado en 2008

Coulombic interactions and crystal packing effects in the folding of donor-acceptor oligorotaxanes

artículo científico publicado en 2011

Covalently bonded single-molecule junctions with stable and reversible photoswitched conductivity.

artículo científico publicado en 2016

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)

Crossover from single-step tunneling to multistep hopping for molecular triplet energy transfer

artículo científico publicado en 2010

DNA Electron Transfer Processes: Some Theoretical Notions

DNA base pair stacks with high electric conductance: a systematic structural search.

artículo científico publicado en 2012

DNA-based optomechanical molecular motor.

artículo científico publicado en 2011

Decoherence and quantum interference in a four-site model system: mechanisms and turnovers

artículo científico publicado en 2013

Decoherence control by tracking a Hamiltonian reference molecule

artículo científico publicado en 2007

Deducing the Adsorption Geometry of Rhodamine 6G from the Surface-Induced Mode Renormalization in Surface-Enhanced Raman Spectroscopy

Deep-hole transfer leads to ultrafast charge migration in DNA hairpins

artículo científico publicado en 2016

Designing organic spin filters in the coherent tunneling regime

artículo científico publicado en 2011

Detecting and Visualizing Reaction Intermediates of Anisotropic Nanoparticle Growth.

artículo científico publicado en 2018

Direct observation of the preference of hole transfer over electron transfer for radical ion pair recombination in donor-bridge-acceptor molecules

artículo científico publicado en 2008

Dissipative dynamics of a system passing through a conical intersection: Ultrafast pump-probe observables

artículo científico publicado en 2005

Domain Separated Density Functional Theory for Reaction Energy Barriers and Optical Excitations

artículo científico publicado en 2020

Domain Separation in Density Functional Theory

scientific article published on 22 May 2019

Dynamic nature of the intramolecular electronic coupling mediated by a solvent molecule: a computational study

artículo científico publicado en 2004

Dynamics of charge transfer: rate processes formulated with nonequilibrium Green's functions

artículo científico publicado en 2007

Effect of Anchoring Groups on Single Molecule Charge Transport through Porphyrins

Effect of GC base pairs on charge transfer through DNA hairpins: the importance of electrostatic interactions.

artículo científico publicado en 2009

Effect of bond-length alternation in molecular wires

artículo científico publicado en 2002

Effect of electrostatic interactions and dynamic disorder on the distance dependence of charge transfer in donor-bridge-acceptor systems

artículo científico publicado en 2010

Effect of structural dynamics on charge transfer in DNA hairpins.

artículo científico publicado en 2008

Effect of the reflectional symmetry on the coherent hole transport across DNA hairpins.

artículo científico publicado en 2017

Effects of anharmonicity and electronic coupling on photoinduced electron transfer in mixed valence compounds

Effects of anharmonicity on nonadiabatic electron transfer: a model

artículo científico publicado en 2006

Effects of electronic and nuclear interactions on the excited-state properties and structural dynamics of copper(I) diimine complexes

artículo científico publicado en 2013

Effects of hydration on molecular junction transport

artículo científico publicado en 2006

Electron donor-bridge-acceptor molecules with bridging nitronyl nitroxide radicals: influence of a third spin on charge- and spin-transfer dynamics

scientific article published on 01 April 2006

Electron pairing in designer materials: a novel strategy for a negative effective Hubbard U.

artículo científico publicado en 2015

Electron spin dynamics as a probe of molecular dynamics: temperature-dependent magnetic field effects on charge recombination within a covalent radical ion pair

artículo científico publicado en 2005

Electron spin polarization transfer from photogenerated spin-correlated radical pairs to a stable radical observer spin.

artículo científico publicado en 2013

Electron transfer in a two-level system within a Cole-Davidson vitreous bath

artículo científico publicado en 2014

Electron transfer in multiply bridged donor-acceptor molecules: Dephasing and quantum coherence

scientific article published on 01 October 2006

Electron transfer mechanism and the locality of the system-bath interaction: a comparison of local, semilocal, and pure dephasing models.

artículo científico publicado en 2006

Electron transfer rates from time-dependent correlation functions. Wavepacket dynamics, solvent effects, and applications

article

Electron transport in molecular wire junctions

artículo científico publicado en 2003

Electron transport through conjugated molecules: when the pi system only tells part of the story

artículo científico publicado en 2009

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

article

Electronic Structure and Potential Reactivity of Silaaromatic Molecules.

artículo científico publicado en 2016

Electronic Structure and Spectroscopy of Cadmium Thiolate Clusters

Embedding Methods for Quantum Chemistry: Applications from Materials to Life Sciences

scientific article published on 11 February 2020

Emergent Properties in Locally Ordered Molecular Materials

artículo científico publicado en 2014

Energy gap dependence of vibrational dephasing rates in a bath: a semigroup description

Enhanced energy storage and suppressed dielectric loss in oxide core-shell-polyolefin nanocomposites by moderating internal surface area and increasing shell thickness

scientific article published on 27 August 2012

Enhanced intersystem crossing in three-spin systems: a perturbation theory treatment

artículo científico publicado en 2009

Exciton Absorption Spectra by Linear Response Methods: Application to Conjugated Polymers

artículo científico publicado en 2017

Experimental and theoretical studies of plasmon-molecule interactions.

artículo científico publicado en 2012

Exploring local currents in molecular junctions

artículo científico publicado en 2010

Finite-difference time-domain simulation of light induced charge dynamics in silver nanoparticles

artículo científico publicado en 2012

First-principles calculation of dielectric response in molecule-based materials

artículo científico publicado en 2013

Geometry and electronic coupling in perylenediimide stacks: mapping structure-charge transport relationships

artículo científico publicado en 2010

Geometry dependent features of optically induced forces between silver nanoparticles

artículo científico publicado en 2006

Germanium Fluoride Nanocages as Optically Transparent n-Type Materials and Their Endohedral Metallofullerene Derivatives

artículo científico publicado en 2019

Ghost transmission: How large basis sets can make electron transport calculations worse.

artículo científico publicado en 2010

Guidelines for choosing molecular "alligator clip" binding motifs in electron transport devices

artículo científico publicado en 2011

Hapticity-dependent charge transport through carbodithioate-terminated [5,15-bis(phenylethynyl)porphinato]zinc(II) complexes in metal-molecule-metal junctions.

artículo científico publicado en 2014

Harnessing Quantum Interference in Molecular Dielectric Materials

artículo científico publicado en 2015

Heat conduction in molecular transport junctions

scholarly article in Physical Review B, vol. 75 no. 15, April 2007

High electron mobility in solution-cast and vapor-deposited phenacyl-quaterthiophene-based field-effect transistors: toward N-type polythiophenes

artículo científico publicado en 2005

High-capacitance organic nanodielectrics: effective medium models of their response

artículo científico publicado en 2006

Hole mobility in DNA: effects of static and dynamic structural fluctuations.

artículo científico publicado en 2002

Hopping Transport in Conductive Heterocyclic Oligomers: Reorganization Energies and Substituent Effects

scientific article published in 2005

Hot Injection Dynamics: Design Mechanisms and Ideas

article

How narrow can a meniscus be?

artículo científico publicado en 2004

Hydrogenation of CO to Methanol on Ni(110) through Subsurface Hydrogen

artículo científico publicado en 2017

Hysteresis, Switching, and Negative Differential Resistance in Molecular Junctions: A Polaron Model

scientific article published on 01 January 2005

Impact of a single base pair substitution on the charge transfer rate along short DNA hairpins

artículo científico publicado en 2013

Implementation of INDO/SCI with COSMO Implicit Solvation and Benchmarking for Solvatochromic Shifts

artículo científico publicado en 2016

Improved Scaling of Molecular Network Calculations: The Emergence of Molecular Domains

artículo científico publicado en 2016

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.

artículo científico publicado en 2007

Inelastic effects in molecular junction transport: scattering and self-consistent calculations for the Seebeck coefficient

Inelastic effects in molecular junctions in the Coulomb and Kondo regimes: Nonequilibrium equation-of-motion approach

scholarly article in Physical Review B, vol. 76 no. 3, July 2007

Inelastic electron tunneling spectroscopy in molecular junctions: Peaks and dips

artículo científico publicado en 2004

Inelastic insights for molecular tunneling pathways: Bypassing the terminal groups

artículo científico publicado en 2007

Inelastic transport in the Coulomb blockade regime within a nonequilibrium atomic limit

scholarly article in Physical Review B, vol. 78 no. 12, September 2008

Inelastic tunneling effects on noise properties of molecular junctions

scholarly article in Physical Review B, vol. 74 no. 7, August 2006

Influence of Coherent Tunneling and Incoherent Hopping on the Charge Transfer Mechanism in Linear Donor-Bridge-Acceptor Systems

artículo científico publicado en 2015

Interfering pathways in benzene: an analytical treatment

artículo científico publicado en 2009

Intermolecular Charge Transfer between Heterocyclic Oligomers. Effects of Heteroatom and Molecular Packing on Hopping Transport in Organic Semiconductors

article

Intersystem crossing mediated by photoinduced intramolecular charge transfer: julolidine-anthracene molecules with perpendicular pi systems

artículo científico publicado en 2008

Intramolecular Charge Transport along Isolated Chains of Conjugated Polymers: Effect of Torsional Disorder and Polymerization Defects

Introduction to Organic Semiconductors Using Accessible Undergraduate Chemistry Concepts

artículo científico publicado en 2018

Ion current calculations based on three dimensional Poisson-Nernst-Planck theory for a cyclic peptide nanotube

artículo científico publicado en 2006

Ion modulated electroactivity in thin-film polymers derived from bipyridyl and phenanthroline complexes of iron

Kinetic lattice grand canonical Monte Carlo simulation for ion current calculations in a model ion channel system.

artículo científico publicado en 2007

Large Dipolar Spin-Spin Interaction in a Photogenerated U-Shaped Triradical

artículo científico publicado en 2015

Local Pathways in Coherent Electron Transport through Iron Porphyrin Complexes: A Challenge for First-Principles Transport Calculations

artículo científico publicado en 2010

Locally coupled open subsystems: A formalism for affordable electronic structure calculations featuring fractional charges and size consistency

artículo científico publicado en 2018

Making a molecular wire: charge and spin transport through para-phenylene oligomers

artículo científico publicado en 2004

Mapping the Relation between Stacking Geometries and Singlet Fission Yield in a Class of Organic Crystals

artículo científico publicado en 2013

Maximizing the dielectric response of molecular thin films via quantum chemical design

artículo científico publicado en 2014

Measuring Dipole Inversion in Self-Assembled Nano-Dielectric Molecular Layers.

artículo científico publicado en 2018

Mechanical bond-induced radical stabilization

artículo científico publicado en 2012

Mechanically activated molecular switch through single-molecule pulling

scientific article published on 01 February 2011

Mesoscale molecular network formation in amorphous organic materials

artículo científico publicado en 2014

Mesoscopic features of charge generation in organic semiconductors

artículo científico publicado en 2014

Metal-free tetrathienoacene sensitizers for high-performance dye-sensitized solar cells

artículo científico publicado en 2015

Modeling ion sensing in molecular electronics

artículo científico publicado en 2014

Modeling light-induced charge transfer dynamics across a metal-molecule-metal junction: bridging classical electrodynamics and quantum dynamics

artículo científico publicado en 2014

Modeling plasmonics: a Huygens subgridding scheme for Lorentz media

artículo científico publicado en 2012

Modeling the inelastic electron tunneling spectra of molecular wire junctions

scholarly article in Physical Review B, vol. 72 no. 3, July 2005

Molecular Donor-Bridge-Acceptor Strategies for High-Capacitance Organic Dielectric Materials

artículo científico publicado en 2015

Molecular Junctions Inspired by Nature: Electrical Conduction through Noncovalent Nanobelts

artículo científico publicado en 2019

Molecular Junctions: Can Pulling Influence Optical Controllability?

artículo científico publicado en 2014

Molecular Spintronics: Destructive Quantum Interference Controlled by a Gate

scientific article published in 2014

Molecular Transport Junctions with Semiconductor Electrodes: Analytical Forms for One-Dimensional Self-Energies†

artículo científico publicado en 2009

Molecular Transport Junctions: Current from Electronic Excitations in the Leads

artículo científico publicado en 2006

Molecular Transport Junctions: Propensity Rules for Inelastic Electron Tunneling Spectra

artículo científico publicado en 2006

Molecular conduction through adlayers: cooperative effects can help or hamper electron transport

scientific article published on 25 October 2011

Molecular electronic junction transport: some pathways and some ideas

artículo científico publicado en 2012

Molecular excited states: accurate calculation of relative energies and electronic coupling between charge transfer and non-charge transfer states

artículo científico publicado en 2015

Molecular rectification through electric field induced conformational changes.

artículo científico publicado en 2002

Molecular rectifiers: a new design based on asymmetric anchoring moieties

artículo científico publicado en 2015

Molecular signatures in the transport properties of molecular wire junctions: what makes a junction "molecular"?

artículo científico publicado en 2006

Molecular transport junctions: asymmetry in inelastic tunneling processes

artículo científico publicado en 2005

Molecular transport junctions: vibrational effects

artículo científico

Molecular-wire behaviour in p -phenylenevinylene oligomers

scientific article published in Nature

Molecules as wires: molecule-assisted movement of charge and energy

scientific article published on 01 January 2005

Multipolar excitation in triangular nanoprisms

scientific article published on 01 September 2005

Nanoscale Chemical Imaging of a Dynamic Molecular Phase Boundary with Ultrahigh Vacuum Tip-Enhanced Raman Spectroscopy

artículo científico publicado en 2016

Nature of noncovalent interactions in catenane supramolecular complexes: calibrating the MM3 force field with ab initio, DFT, and SAPT methods

scientific article published on 13 August 2013

Nonequilibrium steady state transport via the reduced density matrix operator

artículo científico publicado en 2009

Nonlinear response properties of ultralarge hyperpolarizability twisted pi-system donor-acceptor chromophores. Dramatic environmental effects on response

artículo científico publicado en 2007

Novel quantum interference effects in transport through molecular radicals

artículo científico publicado en 2011

Nuclear coupling and polarization in molecular transport junctions: beyond tunneling to function

artículo científico publicado en 2008

On the Line Widths of Vibrational Features in Inelastic Electron Tunneling Spectroscopy

On the Structure and Stability of Self-Assembled Zwitterionic Peptide Amphiphiles: A Theoretical Study

Optical and Vibrational Properties of Toroidal Carbon Nanotubes

artículo científico publicado en 2011

Organic Radicals As Spin Filters

artículo científico publicado en 2010

Organic photovoltaics: elucidating the ultra-fast exciton dissociation mechanism in disordered materials.

artículo científico publicado en 2014

Phase diagram for assembly of biologically-active peptide amphiphiles

artículo científico publicado en 2007

Phenacyl-thiophene and quinone semiconductors designed for solution processability and air-stability in high mobility n-channel field-effect transistors

artículo científico publicado en 2010

Photodriven quantum teleportation of an electron spin state in a covalent donor-acceptor-radical system

artículo científico publicado en 2019

Photoexcited Electron Transfer: Short-Time Dynamics and Turnover Control by Dephasing, Relaxation, and Mixing

scientific article published in 1999

Photoinduced Anomalous Coulomb Blockade and the Role of Triplet States in Electron Transport through an Irradiated Molecular Transistor

article

Photoinduced Plasmon-Driven Chemistry in trans-1,2-Bis(4-pyridyl)ethylene Gold Nanosphere Oligomers

scientific article published on 14 August 2018

Photoinduced electron transfer from rail to rung within a self-assembled oligomeric porphyrin ladder

artículo científico publicado en 2009

Photophysical and Morphological Implications of Single-Strand Conjugated Polymer Folding in Solution

artículo científico publicado en 2016

Polarizabilities of Adsorbed and Assembled Molecules: Measuring the Conductance through Buried Contacts ⬇️

artículo científico publicado el 15 de noviembre de 2010

Polarizability as a Molecular Descriptor for Conductance in Organic Molecular Circuits

artículo científico publicado en 2016

Polaron formation: Ehrenfest dynamics vs. exact results

artículo científico publicado en 2013

Predicting accurate electronic excitation transfer rates via marcus theory with Boys or Edmiston-Ruedenberg localized diabatization.

artículo científico publicado en 2010

Probing Intermolecular Vibrational Symmetry Breaking in Self-Assembled Monolayers with Ultrahigh Vacuum Tip-Enhanced Raman Spectroscopy

artículo científico publicado en 2017

Propensity rules for inelastic electron tunneling spectroscopy of single-molecule transport junctions

scientific article published on 01 December 2006

Quantitative Interpretations of Break Junction Conductance Histograms in Molecular Electron Transport

artículo científico publicado en 2015

Quantum Interference and Substantial Property Tuning in Conjugated Z-ortho-Regio-Resistive Organic (ZORRO) Junctions

scientific article published on 15 November 2019

Quantum Interference: The Structural Dependence of Electron Transmission through Model Systems and Cross-Conjugated Molecules

artículo científico publicado en 2008

Quantum Mechanical Identification of Quadrupolar Plasmonic Excited States in Silver Nanorods

artículo científico publicado en 2016

Quantum chemical analysis of electronic structure and n- and p-type charge transport in perfluoroarene-modified oligothiophene semiconductors

scientific article published on 01 December 2006

Quantum dynamics simulation of the ultrafast photoionization of Li2

article

Quantum effects in chemistry: seven sample situations

Quantum interference in acyclic systems: conductance of cross-conjugated molecules.

artículo científico publicado en 2008

Quantum interferences and electron transfer in photosystem I.

artículo científico publicado en 2012

Raman scattering from nonequilibrium molecular conduction junctions

artículo científico publicado en 2009

Raman scattering in current-carrying molecular junctions

artículo científico publicado en 2009

Rate Constant Turnovers: Energy Spacings and Mixings†

Reassessing the use of one-electron energetics in the design and characterization of organic photovoltaics

artículo científico publicado en 2013

Redfield Treatment of Multipathway Electron Transfer in Artificial Photosynthetic Systems

artículo científico publicado en 2017

Resonant inelastic tunneling in molecular junctions

scholarly article in Physical Review B, vol. 73 no. 4, January 2006

Ring-fusion as a perylenediimide dimer design concept for high-performance non-fullerene organic photovoltaic acceptors.

artículo científico publicado en 2016

Rylene and related diimides for organic electronics

artículo científico publicado en 2011

Scaling laws for charge transfer in multiply bridged donor/acceptor molecules in a dissipative environment

artículo científico publicado en 2007

Self-assembly from the gas-phase: design and implementation of small-molecule chromophore precursors with large nonlinear optical responses

artículo científico publicado en 2009

Self-assembly on multiple length scales: a Monte Carlo algorithm with data augmentation

artículo científico publicado en 2005

Semiempirical Modeling of Ag Nanoclusters: New Parameters for Optical Property Studies Enable Determination of Double Excitation Contributions to Plasmonic Excitation

artículo científico publicado en 2016

Semiempirical modeling of electrochemical charge transfer

artículo científico publicado en 2017

Sequential double excitations from linear-response time-dependent density functional theory.

artículo científico publicado en 2016

Signatures of cooperative effects and transport mechanisms in conductance histograms

artículo científico publicado en 2012

Simple Analytic Description of Collection Efficiency in Organic Photovoltaics

artículo científico publicado en 2013

Single Molecule Electrochemistry: Impact of Surface Site Heterogeneity

article by Bo Fu et al published 22 November 2016 in Journal of Physical Chemistry C

Single molecule electron transport junctions: charging and geometric effects on conductance.

artículo científico publicado en 2006

Single molecule electronics: increasing dynamic range and switching speed using cross-conjugated species

artículo científico publicado en 2008

Single-molecule pulling and the folding of donor-acceptor oligorotaxanes: phenomenology and interpretation

artículo científico publicado en 2009

Single-molecule sensing of environmental pH--an STM break junction and NEGF-DFT approach.

artículo científico publicado en 2013

Solubility of nonelectrolytes: a first-principles computational approach

artículo científico publicado en 2014

Solvent control of spin-dependent charge recombination mechanisms within donor-conjugated bridge-acceptor molecules

artículo científico publicado en 2004

Spectroscopic and photophysical studies of apparent cluster-to-organic-acceptor charge transfer in a molecular cadmium sulfide assembly

Spectroscopic tracking of molecular transport junctions generated by using click chemistry

artículo científico publicado en 2009

Spin Dynamics of Photogenerated Triradicals in Fixed Distance Electron Donor−Chromophore−Acceptor−TEMPO Molecules

artículo científico publicado en 2006

Spin Transport of Polyacetylene Chains Bridging Zigzag Graphene Nanoribbon Electrodes: A Nonequilibrium Treatment of Structural Control and Spin Filtering

article published in 2013

Spin dynamics of radical pairs with restricted geometries and strong exchange coupling: the role of hyperfine coupling

artículo científico publicado en 2014

Spin polarization transfer by the radical pair mechanism

artículo científico publicado en 2015

Spin-Selective Photoreduction of a Stable Radical within a Covalent Donor-Acceptor-Radical Triad

artículo científico publicado en 2017

Steered molecular dynamics studies of the potential of mean force of a Na+ or K+ ion in a cyclic peptide nanotube

artículo científico

Stepwise “Dark Photoswitching” of Photochromic Dimers in a Junction

Steric Interactions Impact Vibronic and Vibrational Coherences in Perylenediimide Cyclophanes

artículo científico publicado en 2019

Stochastic modulation in molecular electronic transport junctions: molecular dynamics coupled with charge transport calculations

scientific article published on 20 March 2008

Stochastic surrogate Hamiltonian

artículo científico publicado en 2008

Strong conductance variation in conformationally constrained oligosilane tunnel junctions.

artículo científico publicado en 2009

Structural and Conformational Dispersion in the Rational Design of Conjugated Polymers

artículo científico publicado en 2014

Structural behavior and self-assembly of Lennard-Jones clusters on rigid surfaces.

artículo científico publicado en 2005

Structure-performance correlations in vapor phase deposited self-assembled nanodielectrics for organic field-effect transistors

artículo científico publicado en 2009

Sustainable high capacitance at high frequencies: metallic aluminum-polypropylene nanocomposites

scientific article published on 24 December 2012

Switching in Molecular Transport Junctions: Polarization Response

artículo científico publicado en 2007

Synthesis, characterization, and transistor response of semiconducting silole polymers with substantial hole mobility and air stability. Experiment and theory

artículo científico publicado en 2008

The Chameleonic Nature of Electron Transport through π-Stacked Systems

artículo científico publicado en 2010

The Next Breakthrough for Organic Photovoltaics?

artículo científico publicado en 2014

The mechanism of aluminum-catalyzed Meerwein-Schmidt-Ponndorf-Verley reduction of carbonyls to alcohols.

artículo científico publicado en 2004

The non-linear response of molecular junctions: the polaron model revisited

artículo científico publicado en 2008

The role of dimensionality in the decay of surface effects

artículo científico publicado en 2013

Theoretical modeling of voltage effects and the chemical mechanism in surface-enhanced Raman scattering

artículo científico publicado en 2017

Thermodynamics and Mechanism of a Photocatalyzed Stereoselective [2+2] Cycloaddition on a CdSe Quantum Dot

scientific article published on 20 August 2020

Thiophene-diazine molecular semiconductors: synthesis, structural, electrochemical, optical, and electronic structural properties; implementation in organic field-effect transistors.

artículo científico publicado en 2009

Time-resolved EPR spectra of spin-correlated radical pairs: spectral and kinetic modulation resulting from electron-nuclear hyperfine interactions.

artículo científico publicado en 2010

Time-resolved EPR studies of photogenerated radical ion pairs separated by p-phenylene oligomers and of triplet states resulting from charge recombination

artículo científico publicado en 2006

Top-down meets bottom-up: dip-pen nanolithography and DNA-directed assembly of nanoscale electrical circuits

artículo científico publicado en 2005

Towards graphyne molecular electronics

artículo científico publicado en 2015

Tracing electronic pathways in molecules by using inelastic tunneling spectroscopy

artículo científico publicado en 2007

Transport in state space: voltage-dependent conductance calculations of benzene-1,4-dithiol.

artículo científico publicado en 2009

Tribute to George C. Schatz

artículo científico publicado en 2009

Tunneling currents that increase with molecular elongation

artículo científico publicado en 2011

Twisted π-Electron System Electrooptic Chromophores. Structural and Electronic Consequences of Relaxing Twist-Inducing Nonbonded Repulsions

Twisted π-system electro-optic chromophores. A CIS vs. MRD-CI theoretical investigation

article by Shahar Keinan et al published August 2003 in Computational and Theoretical Chemistry

Two-Dimensional γ-Graphyne Suspended on Si(111): A Hybrid Device

Two-photon excited deep-red and near-infrared emissive organic co-crystals

artículo científico publicado en 2020

Ultrafast intersystem crossing and spin dynamics of photoexcited perylene-3,4:9,10-bis(dicarboximide) covalently linked to a nitroxide radical at fixed distances

artículo científico publicado en 2009

Understanding and Controlling Crosstalk between Parallel Molecular Wires

artículo científico publicado en 2011

Understanding coherent transport through π-stacked systems upon spatial dislocation

artículo científico publicado en 2010

Understanding quantum interference in coherent molecular conduction

artículo científico publicado en 2008

Unequal Partnership: Asymmetric Roles of Polymeric Donor and Fullerene Acceptor in Generating Free Charge

scientific article published on 07 February 2014

Unexpectedly similar charge transfer rates through benzo-annulated bicyclo[2.2.2]octanes

artículo científico publicado en 2008

Using coherence to enhance function in chemical and biophysical systems

artículo científico publicado en 2017

Vapor phase self-assembly of molecular gate dielectrics for thin film transistors

artículo científico publicado en 2008

Vibronic effects in off-resonant molecular wire conduction

Wave Functions, Density Functionals, and Artificial Intelligence for Materials and Energy Research: Future Prospects and Challenges

artículo científico publicado en 2017

When "small" terms matter: Coupled interference features in the transport properties of cross-conjugated molecules

artículo científico publicado en 2011

When things are not as they seem: quantum interference turns molecular electron transfer "rules" upside down

artículo científico publicado en 2008

Wire-like charge transport at near constant bridge energy through fluorene oligomers

artículo científico publicado en 2005

Yield of exciton dissociation in a donor-acceptor photovoltaic junction

artículo científico publicado en 2012

n-channel polymers by design: optimizing the interplay of solubilizing substituents, crystal packing, and field-effect transistor characteristics in polymeric bithiophene-imide semiconductors

artículo científico publicado en 2008

π-Dimerization of viologen subunits around the core of C60 from twelve to six directions

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