R. Härtle, C. Schinabeck, M. Kulkarni, D. Gelbwaser-Klimovsky, M. Thoss, and U. Peskin
Cooling by heating in nonequilibrium nanosystems
Phys. Rev. B 98, 081404(R) (2018) DOI: 10.1103/PHYSREVB.98.081404

S. R. Reddy, P. B. Coto, and M. Thoss
Intramolecular singlet fission: Insights from quantum dynamical simulations
J. Phys. Chem. Lett. 9, 5979 (2018) DOI: 10.1021/acs.jpclett.8b02674

L. Kidon, H. Wang, M. Thoss, and E. Rabani
On the memory kernel and the reduced system propagator
J. Chem. Phys. 149, 104105 (2018) DOI: 10.1063/1.5047446

S. R. Reddy, P. B. Coto, and M. Thoss
Theoretical study of intramolecular singlet fission in xanthene-bonded pentacene dimers
Chem. Phys., 0301 (2018) DOI: 10.1016/j.chemphys.2018.07.027

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. 18, 4727 (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


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 


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 


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) 

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)


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 


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 


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


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


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