2018
A. Erpenbeck, C. Hertlein, C. Schinabeck, and M. Thoss
Extending the hierarchical quantum master equation approach to low temperatures and realistic band structures
J. Chem. Phys. 149, 064106 (2018) DOI: 10.1063/1.5041716
A. Erpenbeck, C. Schinabeck, U. Peskin, and M. Thoss
Current-induced bond rupture in single-molecule junctions
Phys. Rev. B 97, 235452 (2018) DOI: 10.1103/PhysRevB.97.235452
Bettina S. Basel, Johannes Zirzlmeier, Constantin Hetzer, S. Rajagopala Reddy, Brian T. Phelan, Matthew D. Krzyaniak, Michel K. Volland, Pedro B. Coto, Ryan M. Young, Timothy Clark, Michael Thoss, Rik R. Tykwinski, Michael R. Wasielewski, Dirk M. Guldi
Evidence for Charge-Transfer Mediation in the Primary Events of Singlet Fission in a Weakly Coupled Pentacene Dimer
Chem 4, 1092 (2018) DOI: 10.1016/j.chempr.2018.04.006
C. Schinabeck, R. Härtle, M. Thoss
Hierarchical quantum master equation approach to electronic-vibrational coupling in nonequilibrium transport through nanosystems: Reservoir formulation and application to vibrational instabilities
Phys. Rev. B 97, 235429 (2018) DOI: 10.1103/PhysRevB.97.235429
David Gelbwaser-Klimovsky, Alan Aspuru-Guzik, Michael Thoss, Uri Peskin
High-Voltage-Assisted Mechanical Stabilization of Single-Molecule Junctions
Nano Lett. -, - (2018) DOI: 10.1021/acs.nanolett.8b01127
V. Prucker, M. Bockstedte, M. Thoss, and P. B. Coto
Dynamical simulation of electron transfer processes in self-assembled monolayers at metal surfaces using a density matrix approach
J. Chem. Phys. 148, 124705 (2018) DOI: 10.1063/1.5020238
H. Wang and M. Thoss
A multilayer multiconfiguration time-dependent Hartree study of the nonequilibrium Anderson impurity model at zero temperature
Chem. Phys. 509, 13 (2018) DOI: 10.1016/j.chemphys.2018.03.021
M. Thoss and F. Evers
Perspective: Theory of quantum transport in molecular junctions
J. Chem. Phys. 148, 030901 (2018) DOI: 10.1063/1.5003306
Wenjie Dou, Christian Schinabeck, Michael Thoss, and Joseph E. Subotnik
A broadened classical master equation approach for treating electron-nuclear coupling in non-equilibrium transport
J. Chem. Phys. 148, 102317 (2018) DOI: 10.1063/1.4992784
2017
S. Leitherer, C. M. Jäger, A. Krause, M. Halik, T. Clark, and M. Thoss
Simulation of Charge Transport in Organic Semiconductors: A Time-Dependent Multiscale Method Based on Non-Equilibrium Green’s Functions
Phys. Rev. Mat. 1, 064601 (2017) DOI: 10.1103/PhysRevMaterials.1.064601
T. Schmaltz, B. Gothe, A. Krause, S. Leitherer, H. Steinrück, M. Thoss, T. Clark and M. Halik
Effect of Structure and Disorder on the Charge Transport in Defined Self-Assembled Monolayers of Organic Semiconductors
ACS Nano 11, 8747 (2017) DOI: 10.1021/acsnano.7b02394
D. Weckbecker, P.B. Coto, and M. Thoss
Controlling the Conductance of a Graphene−Molecule Nanojunction by Proton Transfer
Nano Lett. 17, 3341 (2017) DOI: 10.1021/acs.nanolett.6b04813
H. Wang and M. Thoss
A multilayer multiconfiguration time-dependent Hartree simulation of the reaction-coordinate spin-boson model employing an interaction picture
J. Chem. Phys. 146, 124112 (2017) DOI: 10.1063/1.4978901
S. Leitherer, P. B. Coto, K. Ullmann, H. B. Weber, and M. Thoss
Charge Transport in C60-based Single-Molecule Junctions with Graphene Electrodes
Nanoscale 9, 7217 (2017) DOI: 10.1039/C7NR00170C
B. Basel, J. Zirzlmeier, C. Hetzer, B. Phelan, M. Krzyaniak, R. Reddy, P.B. Coto, N. Horwitz, R. Young, F. White, F. Hampel, T. Clark, M. Thoss, R.R. Tykwinski, M. Wasielewski, and D.M. Guldi
Unified Model for Singlet Fission within a Non-conjugated Covalent
Pentacene Dimer
Nature Communications 8, 15171 (2017) DOI: 10.1038/ncomms15171
C. Hofmeister, P.B. Coto, and M. Thoss
Controlling the conductance of molecular junctions using proton transfer reactions: A theoretical model study
J. Chem. Phys. 146, 092317 (2017) DOI: 10.1063/1.4974512
J. Richardson, P. Meyer, M.-O. Pleinert, and M. Thoss
An analysis of nonadiabatic ring-polymer molecular dynamics and its application to vibronic spectra
Chem. Phys. 482, 124 (2017) DOI: 10.1016/j.chemphys.2016.09.036
2016
C. Schinabeck, A. Erpenbeck, R. Härtle, M. Thoss
Hierarchical quantum master equation approach to electronic-vibrational coupling in nonequilibrium transport through nanosystems
Phys. Rev. B 94, 201407(R) (2016) DOI: 10.1103/PhysRevB.94.201407
J. Zirzlmeier, R. Casillas, S. R. Reddy, P. B. Coto, D. Lehnherr, E. T. Chernick, I. Papadopoulos, M. Thoss, R. R. Tykwinski, D. M. Guldi
Solution-based intramolecular singlet fission in cross-conjugated pentacene dimers
Nanoscale 8, 10113 (2016) DOI: 10.1039/C6NR02493A
A. Erpenbeck, R. Härtle, M. Bockstedte, M. Thoss
Vibrationally dependent electron-electron interactions in resonant electron transport through single-molecule junctions
Phys. Rev. B 93, 115421 (2016) DOI: 10.1103/PhysRevB.93.115421
H. Wang and M. Thoss
Employing an interaction picture to remove artificial correlations in multilayer multiconfiguration time-dependent Hartree simulations
J. Chem. Phys. 145, 164105 (2016) DOI: 10.1063/1.4965712
H. Wang and M. Thoss
On the accuracy of the noninteracting electron approximation for vibrationally coupled electron transport
Chem. Phys. 481, 117 (2016) DOI: 10.1016/j.chemphys.2016.06.002
2015
Konrad Ullmann, Pedro B. Coto, Susanne Leitherer, Agustin Molina-Ontoria, Nazario Martin, Michael Thoss, and Heiko B. Weber
Single-Molecule Junctions with Epitaxial Graphene Nanoelectrodes
Nano Lett. 15, 3512 (2015) DOI: 10.1021/acs.nanolett.5b00877
A. Erpenbeck, R. Härtle, M. Thoss
Effect of nonadiabatic electronic-vibrational interactions on the transport properties of single-molecule junctions
Phys. Rev. B 91, 195418 (2015) doi: 10.1103/PhysRevB.91.195418
Johannes Zirzlmeier, Dan Lehnherr, Pedro B. Coto, Erin T. Chernick, Ruben Casillas, Bettina S. Basel, Michael Thoss, Rik R. Tykwinski, and Dirk M. Guldi
Singlet fission in pentacene dimers
Proc. Natl. Acad. Sci. USA 112, 5325 (2015) www.pnas.org/cgi/doi/10.1073/pnas.1422436112
Jingrui Li, Ivan Kondov, Haobin Wang and Michael Thoss
Quantum dynamical simulation of photoinduced electron transfer processes in dye–semiconductor systems: Theory and application to coumarin 343 at TiO2
J. Phys.: Condens. Matter 27, 134202 (2015) doi: 10.1088/0953-8984/27/13/134202
Eli Y. Wilner, Haobin Wang, Michael Thoss, and Eran Rabani
Sub-Ohmic to super-Ohmic crossover behavior in nonequilibrium quantum systems with electron-phonon interactions
Phys. Rev. B 92, 195143 (2015) doi:10.1103/PhysRevB.92.195143
Pedro B. Coto, Sahar Sharifzadeh, Jeffrey B. Neaton, and Michael Thoss
Low-Lying Electronic Excited States of Pentacene Oligomers: A Comparative Electronic Structure Study in the Context of Singlet Fission
J. Chem. Theory Comput. 11, 147 (2015) doi: 10.1021/ct500510k
Jeremy O. Richardson, Rainer Bauer and Michael Thoss
Semiclassical Green’s functions and an instanton formulation of electron-transfer rates in the nonadiabatic limit
J. Chem. Phys. 143, 134115 (2015) doi: 10.1063/1.4932361
Rainer Härtle and Michael Thoss
Vibronic effects in electron transport through single-molecule junctions
in "Molecular electronics: An experimental and theoretical approach" edited by Ioan Baldea
(Pan Stanford, Singapore, 2015)
2014
Jeremy O. Richardson and Michael Thoss
Non-oscillatory flux correlation functions for efficient nonadiabatic rate theory
J. Chem. Phys. 141, 074106 (2014) doi: 10.1063/1.4892865
C. Schinabeck, R. Härtle, H. B. Weber, and M. Thoss
Current noise in single-molecule junctions induced by electronic-vibrational coupling
Phys. Rev. B 90, 075409 (2014) doi: 10.1103/PhysRevB.90.075409
Eli Y. Wilner, Haobin Wang, Michael Thoss, and Eran Rabani
Phonon dynamics in correlated quantum systems driven away from equilibrium
Phys. Rev. B 90, 115145 (2014) doi: 10.1103/PhysRevB.90.115145
Eli Y. Wilner, Haobin Wang, Michael Thoss and Eran Rabani
Nonequilibrium quantum systems with electron-phonon interactions: Transient dynamics and approach to steady state
Phys. Rev. B 89, 205129 (2014) doi: 10.1103/PhysRevB.89.205129
Susanne Leitherer, Christof M. Jäger, Marcus Halik, Tim Clark and Michael Thoss
Modeling charge transport in C60-based self-assembled monolayers for applications in field-effect transistors
J. Chem. Phys. 140, 204702 (2014) doi: 10.1063/1.4876035
Bin Li, Eli Y. Wilner, Michael Thoss, Eran Rabani and William H. Miller
A quasi-classical mapping approach to vibrationally coupled electron transport in molecular junctions
J. Chem. Phys. 140, 104110 (2014) doi: 10.1063/1.4867789
Chriszandro Hofmeister, Rainer Härtle, Óscar Rubio-Pons, Pedro B. Coto, Andrzej L. Sobolewski and Michael Thoss
Switching the conductance of a molecular junction using a proton transfer reaction
Journal of Molecular Modeling 20, 2163 (2014) doi: 10.1007/s00894-014-2163-2
2013
Veronika Prucker, Oscar Rubio-Pons, Michel Bockstedte, Haobin Wang, Pedro B. Coto and Michael Thoss
Dynamical Simulation of Electron Transfer Processes in Alkanethiolate Self-Assembled Monolayers at the Au(111) Surface
J. Phys. Chem. C 117, 25334 (2013) doi: 10.1021/jp4091848
R. Härtle, U. Peskin and M. Thoss,
Vibrationally coupled electron transport in single-molecule junctions: The importance of electron–hole pair creation processes,
Phys. Status Solidi B 250, 2365 (2013) doi: 10.1002/pssb.201349165
Stefan Ballmann, Wolfgang Hieringer, Rainer Härtle, Pedro B. Coto, Martin R. Bryce, Andreas Görling, Michael Thoss and Heiko B. Weber
The role of vibrations in single-molecule charge transport: A case study of oligoynes with pyridine anchor groups
Phys. Status Solidi B 250, 2452 (2013) DOI: 10.1002/pssb.201350025
Jeremy O. Richardson and Michael Thoss
Communication: Nonadiabatic ring-polymer molecular dynamics
J. Chem. Phys. 139, 031102 (2013) doi: 10.1063/1.4816124
Eli Y. Wilner, Haobin Wang, Guy Cohen, Michael Thoss, and Eran Rabani
Bistability in a nonequilibrium quantum system with electron-phonon interactions
Phys. Rev. B 88, 045137 (2013) doi: 10.1103/PhysRevB.88.045137
Ivan A. Pshenichnyuk, Pedro B. Coto, Susanne Leitherer and Michael Thoss
Charge Transport in Pentacene−Graphene Nanojunctions
J. Phys. Chem. Lett. 4, 809 (2013) doi: 10.1021/jz400025q
R. Härtle, M. Butzin, and M. Thoss
Vibrationally induced decoherence in single-molecule junctions
Phys. Rev. B 87, 085422 (2013) doi: 10.1103/PhysRevB.87.085422
Haobin Wang and Michael Thoss
Numerically exact, time-dependent study of correlated electron transport in model molecular junctions
J. Chem. Phys. 138 , 134704 (2013) doi: 10.1063/1.4798404
Haobin Wang and Michael Thoss
Multilayer Multiconfiguration Time-Dependent Hartree Study of
Vibrationally Coupled Electron Transport Using the Scattering-State Representation
J. Phys. Chem. A 117, (2013) doi: 10.1021/jp401464b
2012
Jingrui Li, Haobin Wang, Petter Persson and Michael Thoss
Photoinduced electron transfer processes in dye-semiconductor systems with different spacer groups
J. Chem. Phys. 137, 22A529 (2012) doi: 10.1063/1.4746768
Klaus Ferdinand Albrecht, Haobin Wang, Lothar Mühlbacher, Michael Thoss and Andreas Komnik
Bistability signatures in nonequilibrium charge transport through molecular quantum dots
Phys. Rev. B 86, 081412(R) (2012) doi: 10.1103/PhysRevB.86.081412
Stefan Ballmann, Rainer Härtle, Pedro B. Coto, Mark Elbing, Marcel Mayor, Martin R. Bryce, Michael Thoss and Heiko B. Weber
Experimental Evidence for Quantum Interference and Vibrationally Induced Decoherence in Single-Molecule Junctions
Phys. Rev. Lett. 109, 056801 (2012) doi: 10.1103/PhysRevLett.109.056801
see also the corresponding Viewpoint in Physics
R. Borelli, M. Thoss, H. Wang, W. Domcke
Quantum dynamics of electron-transfer reactions: Photoinduced intermolecular electron transfer in a porphyrin–quinone complex
Mol. Phys. 110, 751 (2012) doi: 10.1080/00268976.2012.676211
F. Blobner, P.B. Coto, F. Allegretti, M. Bockstedte, O. Rubio-Pons, H. Wang, D.L. Allara, M. Zharnikov, M. Thoss and P. Feulner
Orbital-Symmetry-Dependent Electron Transfer through Molecules Assembled on Metal Substrates
J. Phys. Chem. Lett. 3, 436 (2012) doi: 10.1021/jz2015567
2011
I.R. Craig, M. Thoss, and H. Wang
Accurate quantum-mechanical rate constants for a linear response Azzouz-Borgis proton transfer model employing the multilayer multiconfiguration time-dependent Hartree approach
J. Chem. Phys. 135, 064504 (2011) doi: 10.1063/1.3624342
A. Decker, S.L. Suraru, O. Rubio-Pons, E. Mankel, M. Bockstedte, M. Thoss, F. Würthner, T. Mayer and W. Jaegermann
Toward Functional Inorganic/Organic Hybrids: Phenoxy-allyl-PTCDI Synthesis, Experimentally and Theoretically Determined Properties of the Isolated Molecule, Layer Characteristics, and the Interface Formation of Phenoxy-allyl-PTCDI on Si(111):H Determined by SXPS and DFT
J. Phys. Chem. C 115, 21139 (2011) doi: 10.1021/jp205294h
H. Wang, I. Pshenichnyuk, R. Härtle and M. Thoss
Numerically exact, time-dependent treatment of vibrationally coupled electron transport in single-molecule junctions
J. Chem. Phys. 135, 244506 (2011) doi: 10.1063/1.3660206
R. Volkovich, R. Härtle, M. Thoss and U. Peskin
Bias-controlled selective excitation of vibrational modes in molecular junctions: a route towards mode-selective chemistry
Phys. Chem. Chem. Phys. 13, 14333 (2011) doi: 10.1039/C1CP21161G
R. Härtle, M. Butzin, O. Rubio-Pons and M. Thoss
Quantum Interference and Decoherence in Single-Molecule Junctions: How Vibrations Induce Electrical Current
Phys. Rev. Lett. 107, 046802 (2011) doi: 10.1103/PhysRevLett.107.046802
D. Secker, S. Wagner, S. Ballmann, R. Härtle, M. Thoss and H. B. Weber
Resonant Vibrations, Peak Broadening, and Noise in Single Molecule Contacts: The Nature of the First Conductance Peak
Phys. Rev. Lett. 106, 136807 (2011) doi: 10.1103/PhysRevLett.106.136807
R. Härtle and M. Thoss
Vibrational instabilities in resonant electron transport through single-molecule junctions
Phys. Rev. B 83, 125419 (2011) doi: 10.1103/PhysRevB.83.125419
R. Härtle and M. Thoss
Resonant electron transport in single-molecule junctions: Vibrational excitation, rectification, negative differential resistance, and local cooling
Phys. Rev. B 83, 115414 (2011) doi: 10.1103/PhysRevB.83.115414
2010
J. Li, I. Kondov, H. Wang, and M. Thoss
Theoretical Study of Photoinduced Electron-Transfer Processes in the Dye-Semiconductor System Alizarin-TiO2
J. Phys. Chem. C 114, 18481 (2010) doi: 10.1021/jp104335k
K.A. Velizhanin, M. Thoss and H. Wang
Meir-Wingreen formula for heat transport in a spin-boson nanojunction model
J. Chem. Phys. 133, 084503 (2010) doi:10.1063/1.3483127
R. Härtle, R. Volkovich, M. Thoss and U. Peskin
Communication: Mode-selective vibrational excitation induced by nonequilibrium transport processes in single-molecule junctions
J. Chem. Phys. 133, 081102 (2010) doi:10.1063/1.3474464
H. Wang and M. Thoss
From coherent motion to localization: II. Dynamics of the spin-boson model with sub-Ohmic spectral density at zero temperature
Chem. Phys. 370, 78 (2010) doi:10.1016/j.chemphys.2010.02.027
O. Rubio-Pons, R. Härtle, J. Li and M. Thoss
Theoretical Study of Electron Transfer and Electron Transport Processes in Molecular Systems at Metal Substrates. High Performance Computing in Science and Engineering, Garching/Munich 2009
Springer Berlin Heidelberg, Part 6, 613-626, (2010) doi: 10.1007/978-3-642-13872-0_51