← Back to Search

DOI: 10.1063/1.5003306

# Perspective: Theory Of Quantum Transport In Molecular Junctions.

M. Thoss, F. Evers

Published 2018 · Physics, Medicine

Molecular junctions, where single molecules are bound to metal or semiconductor electrodes, represent a unique architecture to investigate molecules in a distinct nonequilibrium situation and, in a broader context, to study basic mechanisms of charge and energy transport in a many-body quantum system at the nanoscale. Experimental studies of molecular junctions have revealed a wealth of interesting transport phenomena, the understanding of which necessitates theoretical modeling. The accurate theoretical description of quantum transport in molecular junctions is challenging because it requires methods that are capable to describe the electronic structure and dynamics of molecules in a condensed phase environment out of equilibrium, in some cases with strong electron-electron and/or electronic-vibrational interaction. This perspective discusses recent progress in the theory and simulation of quantum transport in molecular junctions. Furthermore, challenges are identified, which appear crucial to achieve a comprehensive and quantitative understanding of transport in these systems.

This paper references

10.1103/PhysRevLett.116.036802

Narrow-Line Single-Molecule Transducer between Electronic Circuits and Surface Plasmons.

M. C. Chong (2016)

10.1103/PHYSREVLETT.113.136602

Current patterns and orbital magnetism in mesoscopic dc transport.

M. Walz (2014)

10.1103/PhysRevB.74.235309

Quantum master equation for electron transport through quantum dots and single molecules

U. Harbola (2006)

10.1146/annurev-physchem-040214-121554

Spintronics and chirality: spin selectivity in electron transport through chiral molecules.

R. Naaman (2015)

10.1021/nn300438h

Transport properties of a single-molecule diode.

E. Loertscher (2012)

10.1103/PhysRevLett.115.266802

Taming the Dynamical Sign Problem in Real-Time Evolution of Quantum Many-Body Problems.

G. Cohen (2015)

10.1103/PhysRevB.79.205303

Transport in molecular states language: Generalized quantum master equation approach

M. Esposito (2009)

10.1103/PhysRevB.86.081412

Bistability signatures in nonequilibrium charge transport through molecular quantum dots

K. Albrecht (2012)

10.1063/1.2759916

Electronic transport through molecular junctions with nonrigid molecule-leads coupling.

Maytal Caspary Toroker (2007)

10.1143/JPSJ.58.101

Time Evolution of a Quantum System in Contact with a Nearly Gaussian-Markoffian Noise Bath

Y. Tanimura (1989)

10.1021/acsnano.5b07382

Sequential Electron Transport and Vibrational Excitations in an Organic Molecule Coupled to Few-Layer Graphene Electrodes.

E. Burzurí (2016)

10.1103/PhysRevB.87.085127

Long transient dynamics in the Anderson-Holstein model out of equilibrium

K. Albrecht (2013)

10.1103/PhysRevB.88.045137

Bistability in a nonequilibrium quantum system with electron-phonon interactions

Eli.Y.Wilner (2013)

10.1103/PhysRevLett.96.196805

Spin quantum tunneling in single molecular magnets: fingerprints in transport spectroscopy of current and noise.

C. Romeike (2006)

10.1103/PhysRevB.93.245403

Local temperature of an interacting quantum system far from equilibrium

C. Stafford (2015)

10.1103/PhysRevB.75.205413

Inelastic transport theory from first principles: Methodology and application to nanoscale devices

T. Frederiksen (2007)

10.1038/nmat4552

Conductance saturation in a series of highly transmitting molecular junctions.

T. Yelin (2016)

10.1143/PTP.20.948

On Quantum Theory of Transport Phenomena Steady Diffusion

S. Nakajima (1958)

10.1103/PhysRevLett.96.206801

Electron transport through single Mn12 molecular magnets.

H. B. Heersche (2006)

10.1126/science.1146556

Nuclear Coupling and Polarization in Molecular Transport Junctions: Beyond Tunneling to Function

Michael Galperin (2008)

10.1038/nnano.2008.304

Detection of heating in current-carrying molecular junctions by Raman scattering.

Zvi Ioffe (2008)

10.1063/1.4939000

An efficient matrix product operator representation of the quantum chemical Hamiltonian.

S. Keller (2015)

10.1063/1.4976982

Perspective: Thermal and thermoelectric transport in molecular junctions

L. Cui (2017)

10.1021/JP711940N

Vibronic effects in single molecule conductance: First-principles description and application to benezenealkanethiolates between gold electrodes

C. Benesch (2007)

10.1021/JP0272668

Theoretical study of ultrafast photoinduced electron transfer processes in mixed-valence systems

H. Wang (2003)

10.1103/PhysRevB.73.045314

Resonant inelastic tunneling in molecular junctions

Michael Galperin (2006)

10.1038/nmat2476

Kondo conductance in an atomic nanocontact from first principles.

P. Lucignano (2009)

10.1103/PhysRevB.83.165446

Motor effect in electron transport through a molecular junction with torsional vibrations

I. Pshenichnyuk (2011)

10.1063/1.3660206

Numerically exact, time-dependent treatment of vibrationally coupled electron transport in single-molecule junctions.

H. Wang (2011)

10.1103/PhysRevB.73.121403

Zero-bias molecular electronics: Exchange-correlation corrections to Landauer's formula

K. Burke (2006)

10.1103/PHYSREVB.83.245415

Electrical control over the Fe(II) spin crossover in a single molecule: Theory and experiment

Velimir Meded (2011)

10.1063/1.2716664

Quantum chemistry calculations for molecules coupled to reservoirs: formalism, implementation, and application to benzenedithiol.

A. Arnold (2007)

10.1146/annurev-physchem-040215-112103

Vibrational Heat Transport in Molecular Junctions.

D. Segal (2016)

10.1038/ncomms13802

Robust spin-orbit torque and spin-galvanic effect at the Fe/GaAs (001) interface at room temperature

L. Chen (2016)

10.1063/1.1768154

Vibrational effects in laser-driven molecular wires.

J. Lehmann (2004)

10.1103/PHYSREVB.84.144302

Heat transport and thermal rectification in molecular junctions: a minimal model approach

E. Díaz (2011)

10.1103/PhysRevB.76.033403

Photoconductance of organic single-molecule contacts

J. Viljas (2007)

10.1103/PhysRevLett.97.216405

Renormalization of molecular electronic levels at metal-molecule interfaces.

J. Neaton (2006)

10.1103/PhysRevB.89.205129

Nonequilibrium quantum systems with electron-phonon interactions: Transient dynamics and approach to steady state

Eli Y. Wilner (2014)

10.1021/NL049870V

Inelastic Electron Tunneling Spectroscopy of an Alkanedithiol Self-Assembled Monolayer

W. Wang (2004)

10.1021/nl203634m

Simultaneous determination of conductance and thermopower of single molecule junctions.

J. R. Widawsky (2012)

10.1038/NPHYS3737

A chemically driven quantum phase transition in a two-molecule Kondo system

T. Esat (2016)

10.1103/PhysRevB.93.245415

Inelastic vibrational signals in electron transport across graphene nanoconstrictions

T. Gunst (2016)

10.1063/1.4797495

Out-of-equilibrium catalysis of chemical reactions by electronic tunnel currents.

Alan A. Dzhioev (2013)

10.1063/1.3231604

Vibration-induced inelastic effects in the electron transport through multisite molecular bridges.

N. Zimbovskaya (2009)

10.1103/PHYSREVLETT.82.3863

MAPPING FROM DENSITIES TO POTENTIALS IN TIME-DEPENDENT DENSITY-FUNCTIONAL THEORY

R. Leeuwen (1999)

10.1088/1367-2630/15/7/073018

Generalized projected dynamics for non-system observables of non-equilibrium quantum impurity models

G. Cohen (2013)

10.1103/PhysRevLett.109.056402

One-dimensional continuum electronic structure with the density-matrix renormalization group and its implications for density-functional theory.

E. M. Stoudenmire (2012)

10.1021/acs.jpca.5b03256

Multilayer Multiconfiguration Time-Dependent Hartree Theory.

H. Wang (2015)

10.1063/1.4974512

Controlling the conductance of molecular junctions using proton transfer reactions: A theoretical model study

C. Hofmeister (2017)

10.1002/PSSB.201349901

Density functional theory with exact XC potentials: Lessons from DMRG studies and exactly solvable models

F. Evers (2013)

10.1103/PHYSREVLETT.112.047403

Electroluminescence of a polythiophene molecular wire suspended between a metallic surface and the tip of a scanning tunneling microscope.

Gaël Reecht (2014)

10.1103/PHYSREVLETT.68.2512

Landauer formula for the current through an interacting electron region.

Meir (1992)

10.1103/PHYSREVLETT.85.1918

Vibrationally mediated negative differential resistance in a single molecule

J. Gaudioso (2000)

10.1103/PhysRevB.79.245125

Many-body theory of electronic transport in single-molecule heterojunctions

J. Bergfield (2009)

10.1039/C2CP40851A

Vibrational cooling, heating, and instability in molecular conducting junctions: full counting statistics analysis.

Lena Simine (2012)

10.1103/PhysRevB.84.113107

Nonequilibrium phonon backaction on the current noise in atomic-sized junctions

T. Novotny (2011)

10.1103/PHYSREVB.92.184415

Linear response Kubo-Bastin formalism with application to the anomalous and spin Hall effects: A first-principles approach

D. Koedderitzsch (2015)

10.1103/PhysRevLett.97.166801

Dynamical symmetry breaking in transport through molecules.

A. Donarini (2006)

10.1103/PhysRevB.88.235426

Decoherence and lead-induced interdot coupling in nonequilibrium electron transport through interacting quantum dots: A hierarchical quantum master equation approach

R. Hartle (2013)

10.1103/PhysRevLett.104.236801

Dynamical Coulomb blockade and the derivative discontinuity of time-dependent density functional theory.

S. Kurth (2010)

10.1063/1.4808108

Path-integral simulations with fermionic and bosonic reservoirs: transport and dissipation in molecular electronic junctions.

Lena Simine (2013)

10.1103/PhysRevB.68.205323

Tunneling broadening of vibrational sidebands in molecular transistors

K. Flensberg (2003)

10.1103/PhysRevB.94.241103

Nonequilibrium Anderson model made simple with density functional theory

S. Kurth (2016)

10.1126/science.1137149

Thermoelectricity in Molecular Junctions

P. Reddy (2007)

10.1103/PhysRevB.90.174423

Spin-orbit torques in Co/Pt(111) and Mn/W(001) magnetic bilayers from first principles

F. Freimuth (2014)

10.1126/science.1186874

Mechanical Control of Spin States in Spin-1 Molecules and the Underscreened Kondo Effect

J. J. Parks (2010)

10.1126/SCIENCE.1099557

Controlling the Charge State of Individual Gold Adatoms

J. Repp (2004)

10.1021/acs.nanolett.5b00877

Single-molecule junctions with epitaxial graphene nanoelectrodes.

K. Ullmann (2015)

10.1063/1.3173823

Numerically exact quantum dynamics for indistinguishable particles: the multilayer multiconfiguration time-dependent Hartree theory in second quantization representation.

H. Wang (2009)

10.1002/pssb.201350212

Influence of vibrations on electron transport through nanoscale contacts

M. Burkle (2013)

10.1103/PhysRevB.78.035315

Length-dependent conductance and thermopower in single-molecule junctions of dithiolated oligophenylene derivatives: A density functional study

F. Pauly (2008)

10.1098/rsta.2010.0336

Current-induced spin–orbit torques

P. Gambardella (2011)

10.1103/PHYSREVB.85.115409

Transport calculations based on density functional theory, Friedel's sum rule, and the Kondo effect

Philipp Tröster (2012)

10.1103/PhysRevB.94.121303

Sharp peaks in the conductance of a double quantum dot and a quantum-dot spin valve at high temperatures: A hierarchical quantum master equation approach

Sebastian Wenderoth (2016)

10.1103/PhysRevLett.100.086401

Exact ground state density-functional theory for impurity models coupled to external reservoirs and transport calculations.

P. Schmitteckert (2008)

10.1063/1.4965712

Employing an interaction picture to remove artificial correlations in multilayer multiconfiguration time-dependent Hartree simulations.

H. Wang (2016)

10.1021/JP403005Q

Transient Dynamics in Molecular Junctions: Picosecond Resolution from dc Measurements by a Laser Pulse Pair Sequence Excitation

Y. Selzer (2013)

10.1021/nl404143v

Determination of energy level alignment and coupling strength in 4,4'-bipyridine single-molecule junctions.

T. Kim (2014)

10.1103/PHYSREVB.83.115108

Self-consistent GW calculations of electronic transport in thiol- and amine-linked molecular junctions

M. Strange (2011)

10.1021/nl9021336

Length dependence of conductance in aromatic single-molecule junctions.

S. Y. Quek (2009)

10.1002/PSSB.201350025

The role of vibrations in single-molecule charge transport: A case study of oligoynes with pyridine anchor groups

Stefan Ballmann (2013)

10.1038/nnano.2012.37

Observation of quantum interference in molecular charge transport.

C. Guédon (2012)

10.1103/PhysRevLett.114.096801

Current-induced forces and hot spots in biased nanojunctions.

Jing-Tao Lü (2015)

10.1103/PhysRevB.72.195330

Tunneling through nanosystems : Combining broadening with many-particle states

J. Pedersen (2005)

10.1103/RevModPhys.86.779

Nonequilibrium dynamical mean-field theory and its applications

H. Aoki (2014)

10.1063/1.3123526

Numerical approach to time-dependent quantum transport and dynamical Kondo transition.

X. Zheng (2009)

10.1021/acs.nanolett.5b03294

Steady-State Density Functional Theory for Finite Bias Conductances.

G. Stefanucci (2015)

10.1038/nphys1234

Franck–Condon blockade in suspended carbon nanotube quantum dots

R. Leturcq (2009)

10.1016/J.CPLETT.2008.05.065

Heat transport through model molecular junctions : A multilayer multiconfiguration time-dependent Hartree approach

K. Velizhanin (2008)

10.1021/nl500524w

Franck-Condon blockade in a single-molecule transistor.

E. Burzurí (2014)

10.1038/nnano.2013.26

Large tunable image-charge effects in single-molecule junctions.

M. Perrin (2013)

10.1103/PHYSREVB.77.115440

Optical field control of charge transmission through a molecular wire. II. Photoinduced removal of the Franck-Condon blockade

V. May (2008)

10.1073/PNAS.0408888102

A single-molecule diode.

Mark Elbing (2005)

10.1103/PhysRevB.79.035320

Diagrammatic Monte Carlo simulation of nonequilibrium systems

P. Werner (2009)

10.1103/PhysRevLett.109.056801

Experimental evidence for quantum interference and vibrationally induced decoherence in single-molecule junctions.

Stefan Ballmann (2012)

10.1103/PHYSREVLETT.108.066801

Bethe ansatz approach to the Kondo effect within density-functional theory.

J. Bergfield (2012)

10.1103/PhysRevB.76.235120

Constructing spin interference devices from nanometric rings

G. Cohen (2007)

10.1021/NL052224R

Inelastic transport through molecules: comparing first-principles calculations to experiments.

M. Paulsson (2006)

10.1103/PhysRevB.78.235424

Kinetic equations for transport through single-molecule transistors

M. Leijnse (2008)

10.1016/J.PHYSREP.2011.08.002

Electron transport through molecular junctions

N. Zimbovskaya (2011)

10.1103/PHYSREVB.69.235411

Conductance of molecular wires and transport calculations based on density-functional theory

F. Evers (2004)

10.1143/JPSJ.75.082001

Stochastic Liouville, Langevin, Fokker–Planck, and Master Equation Approaches to Quantum Dissipative Systems

Y. Tanimura (2006)

10.1201/B19368

Molecular Electronics : An Experimental and Theoretical Approach

I. Bâldea (2015)

10.1088/1367-2630/16/1/015004

Heat dissipation and its relation to thermopower in single-molecule junctions

L. Zotti (2014)

10.1038/nnano.2013.133

Switching of a coupled spin pair in a single-molecule junction.

S. Wagner (2013)

10.1038/nature19816

Tracking the ultrafast motion of a single molecule by femtosecond orbital imaging

T. L. Cocker (2016)

10.1021/acs.jctc.5b01238

Quasi-Particle Self-Consistent GW for Molecules.

F. Kaplan (2016)

10.1103/PhysRevLett.101.066804

Steady-state currents through nanodevices: a scattering-states numerical renormalization-group approach to open quantum systems.

F. Anders (2008)

10.1021/nl9029785

Electrical manipulation of spin states in a single electrostatically gated transition-metal complex.

E. Osorio (2010)

10.1103/PhysRevLett.94.186810

Dynamical corrections to the DFT-LDA electron conductance in nanoscale systems.

N. Sai (2005)

10.1103/PhysRevB.94.165109

Cubic scaling G W : Towards fast quasiparticle calculations

P. Liu (2016)

10.1103/PhysRevB.79.153302

Real-time diagrammatic Monte Carlo for nonequilibrium quantum transport

M. Schiro' (2009)

10.1103/PhysRevLett.106.136807

Resonant vibrations, peak broadening, and noise in single molecule contacts: the nature of the first conductance peak.

D. Secker (2011)

10.1103/PHYSREV.136.B864

THE INHOMOGENEOUS ELECTRON GAS.

P. Hohenberg (1964)

10.1103/PhysRevLett.107.216401

Towards a description of the Kondo effect using time-dependent density-functional theory.

G. Stefanucci (2011)

10.1103/PhysRevB.83.115103

First-principles GW calculations for fullerenes, porphyrins, phtalocyanine, and other molecules of interest for organic photovoltaic applications

X. Blase (2011)

10.1039/c3cp44142c

Nanogap structures: combining enhanced Raman spectroscopy and electronic transport.

D. Natelson (2013)

10.3762/bjnano.2.47

Charge transfer through single molecule contacts: How reliable are rate descriptions?

D. Kast (2011)

10.1063/1.1814076

Inelastic electron tunneling spectroscopy in molecular junctions: peaks and dips.

Michael Galperin (2004)

10.1103/PhysRevLett.95.146402

Self-interaction errors in density-functional calculations of electronic transport.

C. Toher (2005)

10.1021/acs.jctc.5b00471

Local Current Density Calculations for Molecular Films from Ab Initio.

M. Walz (2015)

10.1103/PHYSREVLETT.52.997

Density-Functional Theory for Time-Dependent Systems

Erich Runge (1984)

10.1103/PHYSREVLETT.106.196804

Conductance and vibrational states of single-molecule junctions controlled by mechanical stretching and material variation.

Young-sang Kim (2011)

10.1021/JACS.6B10700

Mechanism for Si-Si Bond Rupture in Single Molecule Junctions.

Haixing Li (2016)

10.1126/science.aaf6298

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

Chuancheng Jia (2016)

10.1103/PhysRevB.91.195418

Effect of nonadiabatic electronic-vibrational interactions on the transport properties of single-molecule junctions

A. Erpenbeck (2015)

10.1063/1.2894544

Influence of functional groups on charge transport in molecular junctions.

D. J. Mowbray (2008)

10.1103/PHYSREVB.31.6207

Generalized many-channel conductance formula with application to small rings.

Büttiker (1985)

10.1103/PhysRevB.83.125419

Vibrational instabilities in resonant electron transport through single-molecule junctions

R. Hartle (2011)

10.1063/1.4942234

A hierarchy of local coupled cluster singles and doubles response methods for ionization potentials.

Gero Wälz (2016)

10.1103/PhysRevLett.111.086601

Kondo memory in driven strongly correlated quantum dots.

X. Zheng (2013)

10.1088/1742-6596/696/1/012018

Effective bias and potentials in steady-state quantum transport : A NEGF reverse-engineering study

D. Karlsson (2016)

10.1103/PhysRevB.74.245113

Spin precession and real-time dynamics in the Kondo model : Time-dependent numerical renormalization-group study

F. Anders (2006)

10.1021/acsnano.5b01103

Spin transition in arrays of gold nanoparticles and spin crossover molecules.

E. Devid (2015)

10.1103/PhysRevB.75.155312

Heat conduction in molecular transport junctions

Michael Galperin (2007)

10.1038/nature11341

Electronic read-out of a single nuclear spin using a molecular spin transistor

Romain Vincent (2012)

10.1063/1.2363976

The symmetry of single-molecule conduction.

G. Solomon (2006)

10.1038/35024031

Nanomechanical oscillations in a single-C60 transistor

H. Park (2000)

10.1103/REVMODPHYS.83.131

Colloquium: Heat flow and thermoelectricity in atomic and molecular junctions

Y. Dubi (2011)

10.1021/nl073346h

Simultaneous measurements of electronic conduction and Raman response in molecular junctions.

D. Ward (2008)

10.3762/bjnano.2.82

Towards quantitative accuracy in first-principles transport calculations: The GW method applied to alkane/gold junctions

M. Strange (2011)

10.1103/PhysRevLett.100.196804

Electron-vibration interaction in single-molecule junctions: from contact to tunneling regimes.

O. Tal (2008)

10.1038/nmat2133

Molecular spintronics using single-molecule magnets.

Lapo Bogani (2008)

10.1021/JP4073284

Effects of current-induced forces on Pt-benzene-Pt single-molecule junctions

Bailey C. Hsu (2014)

10.1103/PhysRevLett.103.197202

Observation of the underscreened Kondo effect in a molecular transistor.

N. Roch (2009)

10.3762/bjnano.6.241

Evidence for non-conservative current-induced forces in the breaking of Au and Pt atomic chains

C. Sabater (2015)

10.1103/PHYSREVLETT.70.2134

Reformulation of steady state nonequilibrium quantum statistical mechanics.

Hershfield (1993)

10.1039/c2cp40636e

Molecular optoelectronics: the interaction of molecular conduction junctions with light.

Michael Galperin (2012)

10.1063/1.4798404

Numerically exact, time-dependent study of correlated electron transport in model molecular junctions.

H. Wang (2013)

10.1021/acs.jpclett.5b01902

Plasmon-Mediated Electron Transport in Tip-Enhanced Raman Spectroscopic Junctions.

Partha Pratim Pal (2015)

10.1103/PhysRevB.85.155117

Accuracy of density functionals for molecular electronics: The Anderson junction

Z. Liu (2012)

10.1103/PhysRevB.70.125406

Theory of vibrationally inelastic electron transport through molecular bridges

M. Cízek (2004)

10.1146/annurev-physchem-032210-103338

The density matrix renormalization group in quantum chemistry.

Garnet Kin-Lic Chan (2011)

10.1088/0953-8984/22/13/133001

Charge transport through molecular switches.

Sense Jan van der Molen (2010)

10.1039/c6nr00735j

A gate-tunable single-molecule diode.

M. Perrin (2016)

10.1103/PhysRevLett.94.076404

Semiclassical analysis of the nonequilibrium local polaron.

A. Mitra (2005)

10.1103/PhysRevLett.107.046801

Laserlike vibrational instability in rectifying molecular conductors.

J. Lü (2011)

10.1088/0953-8984/27/26/263202

Negative differential conductance in molecular junctions: an overview of experiment and theory.

Bingqian Xu (2015)

10.1103/PhysRevB.63.125422

Coherent electron-phonon coupling and polaronlike transport in molecular wires

H. Ness (2001)

10.1038/nnano.2015.252

Spin-orbit torque magnetization switching controlled by geometry.

C. K. Safeer (2016)

10.1103/PHYSREVAPPLIED.6.054001

Spin-Orbit Torque Efficiency in Compensated Ferrimagnetic Cobalt-Terbium Alloys

Joseph T. Finley (2016)

10.1063/1.4892108

Frequency-domain stimulated and spontaneous light emission signals at molecular junctions.

U. Harbola (2014)

10.1039/b906528h

Bound states in time-dependent quantum transport: oscillations and memory effects in current and density.

E. Khosravi (2009)

10.1103/PhysRevB.87.195112

Influence of vibrational modes on quantum transport through a nanodevice

A. Jovchev (2013)

10.1063/1.4975767

Transport mirages in single-molecule devices

R. Gaudenzi (2017)

10.1103/PhysRevB.74.205438

Theory of the Franck-Condon blockade regime

J. Koch (2006)

10.1103/PhysRevB.92.014405

Ab initio spin-flip conductance of hydrogenated graphene nanoribbons: Spin-orbit interaction and scattering with local impurity spins

J. Wilhelm (2015)

10.1038/nnano.2013.91

Single-molecule junctions beyond electronic transport.

Swaroop Aradhya (2013)

10.1088/0953-8984/20/37/374107

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

Michael Galperin (2008)

10.1209/epl/i2004-10043-7

Time-dependent quantum transport: An exact formulation based on TDDFT

G. Stefanucci (2004)

10.1063/1.4999469

Transport gap renormalization at a metal-molecule interface using DFT-NEGF and spin unrestricted calculations.

J. A. Celis Gil (2017)

10.1038/NATREVMATS.2016.2

Chemical principles of single-molecule electronics

Timothy A Su (2016)

10.1002/SMLL.200600101

Reversible and controllable switching of a single-molecule junction.

E. Loertscher (2006)

10.1021/NL048216C

Hysteresis, switching, and negative differential resistance in molecular junctions: a polaron model.

Michael Galperin (2005)

10.1140/EPJB/E2013-40333-7

Application of hierarchical equations of motion (HEOM) to time dependent quantum transport at zero and finite temperatures

Heng Tian (2013)

10.1103/PhysRevB.85.121408

Iterative summation of path integrals for nonequilibrium molecular quantum transport

R. Hutzen (2012)

10.1103/PhysRevLett.94.206804

Franck-Condon blockade and giant Fano factors in transport through single molecules.

J. Koch (2005)

10.1103/PHYSREVLETT.101.116602

Visualizing the spin of individual cobalt-phthalocyanine molecules.

C. Iacovita (2008)

10.1002/PSSB.201350048

Forty years of molecular electronics: Non-equilibrium heat and charge transport at the nanoscale

J. Bergfield (2013)

10.1063/1.3276281

Competition between current-induced excitation and bath-induced decoherence in molecular junctions.

R. Jorn (2009)

10.1103/PhysRevB.77.195416

Tunneling through molecules and quantum dots: Master-equation approaches

C. Timm (2008)

10.1103/PHYSREVB.80.035417

Voltage-induced singularities in transport through molecular junctions

O. Entin-wohlman (2009)

10.1016/J.PROGSURF.2011.05.002

Switching individual molecules by light and electrons: From isomerisation to chirality flip

K. Morgenstern (2011)

10.1063/1.1731409

Ensemble Method in the Theory of Irreversibility

R. Zwanzig (1960)

10.1021/ja910483b

Organic radicals as spin filters.

C. Herrmann (2010)

10.1021/JA028229X

Do Aviram-Ratner diodes rectify?

K. Stokbro (2003)

10.1103/PhysRevB.79.235411

Inelastic scattering in metal- H 2 -metal junctions

I. Kristensen (2009)

10.1063/1.3097217

Vibrational spectra of metal-molecule-metal junctions in electromigrated nanogap electrodes by inelastic electron tunneling

Hyunwook Song (2009)

10.1063/1.4977469

Preface: Special Topic on Frontiers in Molecular Scale Electronics

F. Evers (2017)

10.1021/nl3033137

Quantitative current-voltage characteristics in molecular junctions from first principles.

P. Darancet (2012)

10.1039/C1CP21161G

Bias-controlled selective excitation of vibrational modes in molecular junctions: a route towards mode-selective chemistry.

Roie Volkovich (2011)

10.1103/PhysRevB.73.115405

Phonon-mediated negative differential conductance in molecular quantum dots

A. Zazunov (2006)

10.1021/ct4000263

Spin-Polarized Electron Transport Across Metal-Organic Molecules: A Density Functional Theory Approach.

A. Bagrets (2013)

10.1002/pssb.201349219

Heat, molecular vibrations, and adiabatic driving in non-equilibrium transport through interacting quantum dots

F. Haupt (2013)

10.1103/PHYSREVB.73.045420

Nonequilibrium molecular vibrons: An approach based on the nonequilibrium Green function technique and the self-consistent Born approximation

D. Ryndyk (2006)

10.1103/RevModPhys.80.395

Numerical renormalization group method for quantum impurity systems

R. Bulla (2008)

10.1103/PhysRevB.69.245302

Phonon effects in molecular transistors: Quantal and classical treatment

A. Mitra (2004)

10.1038/nnano.2015.97

Single-molecule diodes with high rectification ratios through environmental control.

B. Capozzi (2015)

10.1103/PhysRevB.77.205314

Multimode vibrational effects in single-molecule conductance: A nonequilibrium Green’s function approach

R. Hartle (2008)

10.1103/PHYSREVB.66.245411

Electron transfer through a molecular wire: Consideration of electron-vibrational coupling within the Liouville space pathway technique

V. May (2002)

10.1038/nnano.2012.147

Probing the conductance superposition law in single-molecule circuits with parallel paths

H. Vázquez (2012)

10.1038/nature00791

Coulomb blockade and the Kondo effect in single-atom transistors

J. Park (2002)

10.1103/PhysRevB.83.115414

Resonant electron transport in single-molecule junctions: Vibrational excitation, rectification, negative differential resistance, and local cooling

R. Hartle (2011)

10.1103/PhysRevLett.100.176403

Real-time path integral approach to nonequilibrium many-body quantum systems.

L. Muehlbacher (2008)

10.1103/PhysRevLett.105.047204

Spin- and energy-dependent tunneling through a single molecule with intramolecular spatial resolution.

Jens Brede (2010)

10.1103/PhysRevB.94.201407

Hierarchical quantum master equation approach to electronic-vibrational coupling in nonequilibrium transport through nanosystems

C. Schinabeck (2016)

10.1088/0953-8984/9/4/002

First-principles calculations of electronic structure and spectra of strongly correlated systems: the LDA+U method

A. Lichtenstein (1997)

10.1088/0953-8984/19/25/255203

Fast polaron switching in degenerate molecular quantum dots

A. Alexandrov (2007)

10.1088/1367-2630/12/4/043042

Comparative study of theoretical methods for non-equilibrium quantum transport

J. Eckel (2010)

10.1103/PhysRevB.79.155110

GW approach to Anderson model out of equilibrium: Coulomb blockade and false hysteresis in the I − V characteristics

C. D. Spataru (2009)

This paper is referenced by

10.1063/1.5054312

Non-equilibrium Green's function transport theory for molecular junctions with general molecule-lead coupling and temperatures.

H. Rahman (2018)

10.1016/j.jelechem.2019.113640

Exact relations for the differential conductance and rectification ratio of the tunnel current in the redox-mediated tunneling junctions and demonstration within the fully diabatic approximation for electron transitions

I. Medvedev (2020)

10.1103/PHYSREVB.101.155406

Generalized input-output method to quantum transport junctions. I. General formulation

J. Liu (2020)

10.1021/acs.jpcc.8b12319

Driven Liouville–von Neumann Equation for Quantum Transport and Multiple-Probe Green’s Functions

F. Ramírez (2019)

10.1063/1.5100142

Quantum transport in the presence of contact vibrations.

U. Peskin (2019)

10.1103/PhysRevB.100.195142

Steady-state density functional theory for thermoelectric effects

Nahual Sobrino (2019)

10.1103/PhysRevB.100.155126

Magnetic field dependence of the thermopower of Kondo-correlated quantum dots: Comparison with experiment

Theo A. Costi (2019)

10.1002/adts.201800056

Simulation of Many‐Electron Systems That Exchange Matter with the Environment

L. D. Site (2018)

10.1063/5.0021492

Electronic transport and its inelastic effects for a doped phagraphene device

Alessandre Sampaio-Silva (2020)

10.1103/PhysRevE.102.022127

Nonthermal vibrations in biased molecular junctions.

T. Wang (2020)

10.1063/1.5049770

Waiting time between charging and discharging processes in molecular junctions.

D. Kosov (2018)

10.1039/c9cp05316f

Synchronously voltage-manipulable spin reversing and selecting assisted by exchange coupling in a monomeric dimer with magnetic interface.

Yong-Chen Xiong (2019)

10.23919/SISPAD49475.2020.9241606

A Combined First Principles and Kinetic Monte Carlo study of Polyoxometalate based Molecular Memory Devices

P. Lapham (2020)

10.1016/j.talanta.2018.07.026

Sensitive fluorescent detection of methyltransferase based on thermosensitive poly(N-isopropylacrylamide).

Longqing Niu (2018)

10.1016/j.rinp.2020.103390

Chemically-engineered multipurpose spin selection in a double-level molecular device with spinterface

Y. Xiong (2020)

10.1103/PhysRevB.100.161106

Magnetic field dependence of the thermopower of Kondo-correlated quantum dots

T. Costi (2019)

10.1039/c9cp04523f

Emergent electronically-controllable local-field-inducer based on a molecular break-junction with magnetic radical.

Yong-Chen Xiong (2019)

Correlated electron transport across atomic and molecular tunnel junctions

Shane McDermott (2018)

10.1140/epjb/e2018-90164-y

How sharply does the Anderson model depict a single-electron transistor?

K. Zawadzki (2018)

10.1088/1361-6528/aabc44

Hybrid nanomembrane-based capacitors for the determination of the dielectric constant of semiconducting molecular ensembles.

P. A. Petrini (2018)

10.1088/1361-648X/aacd6c

Density-functional tight-binding approach for metal clusters, nanoparticles, surfaces and bulk: application to silver and gold.

J. Cuny (2018)

10.1088/1361-648X/ab5773

Quantitative comparison of Anderson impurity solvers applied to transport in quantum dots.

B. M. Melo (2019)

10.1117/12.2544294

Dynamical view of charge transport and separation in nanojunctions

K. Beltako (2020)

10.1021/ACS.JPCC.9B00342

Molecular Electronics: Toward the Atomistic Modeling of Conductance Histograms

Z. Li (2019)

Universal approach for unsupervised classification of univariate data

M. Abbassi (2020)

10.3389/fchem.2019.00377

The GW Compendium: A Practical Guide to Theoretical Photoemission Spectroscopy

Dorothea Golze (2019)

10.1063/1.5081020

Bidirectional spin filter in a triple orbital molecule junction by tuning the magnetic field along a single direction.

Y. Xiong (2019)

10.1063/5.0002264

Transport properties of hybrid biphenyl molecular junctions with zigzag graphene nanoribbon electrodes

S. Parashar (2020)

10.1016/j.commatsci.2019.109212

Structural, electronic and transport properties of a single 1,4-benzenediamine molecule attached to metal contacts of Au, Ag and Cu

C. E. Silva (2020)

10.1063/1.5121749

Real-time density-matrix coupled-cluster approach for closed and open systems at finite temperature.

Philip Shushkov (2019)

10.1021/acs.nanolett.8b01838

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

Bo Fu (2018)

10.1088/1361-648X/aacd3a

Thermoelectric efficiency of single-molecule junctions with long molecular linkers.

N. Zimbovskaya (2018)

See more