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Michael Thoss - Publications

Affiliations: 
Friedrich-Alexander-Universität Erlangen-Nürnberg, Erlangen, Bavaria, Germany 
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137 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2023 Castellano M, Kaspar C, Thoss M, Koslowski T. Protein charge transfer far from equilibrium: a theoretical perspective. Physical Chemistry Chemical Physics : Pccp. 25: 30887-30896. PMID 37953728 DOI: 10.1039/d3cp03847e  0.302
2023 Erpenbeck A, Ke Y, Peskin U, Thoss M. How an electrical current can stabilize a molecular nanojunction. Nanoscale. 15: 16333-16343. PMID 37766513 DOI: 10.1039/d3nr02176a  0.636
2023 Li C, Kaspar C, Zhou P, Liu JC, Chahib O, Glatzel T, Häner R, Aschauer U, Decurtins S, Liu SX, Thoss M, Meyer E, Pawlak R. Strong signature of electron-vibration coupling in molecules on Ag(111) triggered by tip-gated discharging. Nature Communications. 14: 5956. PMID 37749099 DOI: 10.1038/s41467-023-41601-2  0.428
2023 Ke Y, Dvořák J, Čížek M, Borrelli R, Thoss M. Current-induced bond rupture in single-molecule junctions: Effects of multiple electronic states and vibrational modes. The Journal of Chemical Physics. 159. PMID 37428047 DOI: 10.1063/5.0155290  0.39
2023 Hou B, Thoss M, Banin U, Rabani E. Incoherent nonadiabatic to coherent adiabatic transition of electron transfer in colloidal quantum dot molecules. Nature Communications. 14: 3073. PMID 37244903 DOI: 10.1038/s41467-023-38470-0  0.453
2022 Ke Y, Kaspar C, Erpenbeck A, Peskin U, Thoss M. Nonequilibrium reaction rate theory: Formulation and implementation within the hierarchical equations of motion approach. The Journal of Chemical Physics. 157: 034103. PMID 35868939 DOI: 10.1063/5.0098545  0.636
2022 Ke Y, Borrelli R, Thoss M. Hierarchical equations of motion approach to hybrid fermionic and bosonic environments: Matrix product state formulation in twin space. The Journal of Chemical Physics. 156: 194102. PMID 35597642 DOI: 10.1063/5.0088947  0.334
2021 Ke Y, Erpenbeck A, Peskin U, Thoss M. Unraveling current-induced dissociation mechanisms in single-molecule junctions. The Journal of Chemical Physics. 154: 234702. PMID 34241274 DOI: 10.1063/5.0053828  0.713
2020 Berkelbach TC, Thoss M. Special topic on dynamics of open quantum systems. The Journal of Chemical Physics. 152: 020401. PMID 31941294 DOI: 10.1063/1.5142731  0.41
2020 Erpenbeck A, Ke Y, Peskin U, Thoss M. Current-induced dissociation in molecular junctions beyond the paradigm of vibrational heating: The role of antibonding electronic states Physical Review B. 102. DOI: 10.1103/physrevb.102.195421  0.643
2020 Dou W, Bätge J, Levy A, Thoss M. Universal approach to quantum thermodynamics of strongly coupled systems under nonequilibrium conditions and external driving Physical Review B. 101. DOI: 10.1103/Physrevb.101.184304  0.481
2020 Smorka R, Žonda M, Thoss M. Electronic transport through correlated electron systems with nonhomogeneous charge orderings Physical Review B. 101. DOI: 10.1103/Physrevb.101.155116  0.375
2020 Schinabeck C, Thoss M. Hierarchical quantum master equation approach to current fluctuations in nonequilibrium charge transport through nanosystems Physical Review B. 101. DOI: 10.1103/Physrevb.101.075422  0.443
2019 Erpenbeck A, Thoss M. Hierarchical quantum master equation approach to vibronic reaction dynamics at metal surfaces. The Journal of Chemical Physics. 151: 191101. PMID 31757135 DOI: 10.1063/1.5128206  0.492
2019 Reddy SR, Coto PB, Thoss M. Quantum dynamical simulation of intramolecular singlet fission in covalently coupled pentacene dimers. The Journal of Chemical Physics. 151: 044307. PMID 31370515 DOI: 10.1063/1.5109897  0.523
2019 Erpenbeck A, Götzendörfer L, Schinabeck C, Thoss M. Hierarchical quantum master equation approach to charge transport in molecular junctions with time-dependent molecule-lead coupling strengths The European Physical Journal Special Topics. 227: 1981-1994. DOI: 10.1140/Epjst/E2018-800083-0  0.5
2019 Žonda M, Thoss M. Nonequilibrium charge transport through Falicov-Kimball structures connected to metallic leads Physical Review B. 99. DOI: 10.1103/Physrevb.99.155157  0.362
2019 Žonda M, Okamoto J, Thoss M. Gapless regime in the charge density wave phase of the finite dimensional Falicov-Kimball model Physical Review B. 100. DOI: 10.1103/Physrevb.100.075124  0.315
2019 Levy A, Kidon L, Bätge J, Okamoto J, Thoss M, Limmer DT, Rabani E. Absence of Coulomb Blockade in the Anderson Impurity Model at the Symmetric Point The Journal of Physical Chemistry C. 123: 13538-13544. DOI: 10.1021/Acs.Jpcc.9B04132  0.368
2018 Reddy SR, Coto PB, Thoss M. Intramolecular Singlet Fission: Insights from Quantum Dynamical Simulations. The Journal of Physical Chemistry Letters. 5979-5986. PMID 30257561 DOI: 10.1021/Acs.Jpclett.8B02674  0.49
2018 Kidon L, Wang H, Thoss M, Rabani E. On the memory kernel and the reduced system propagator. The Journal of Chemical Physics. 149: 104105. PMID 30219023 DOI: 10.1063/1.5047446  0.344
2018 Erpenbeck A, Hertlein C, Schinabeck C, Thoss M. Extending the hierarchical quantum master equation approach to low temperatures and realistic band structures. The Journal of Chemical Physics. 149: 064106. PMID 30111120 DOI: 10.1063/1.5041716  0.408
2018 Gelbwaser-Klimovsky D, Aspuru-Guzik A, Thoss M, Peskin U. High voltage assisted mechanical stabilization of single-molecule junctions. Nano Letters. PMID 29923410 DOI: 10.1021/Acs.Nanolett.8B01127  0.658
2018 Prucker V, Bockstedte M, Thoss M, Coto PB. Dynamical simulation of electron transfer processes in self-assembled monolayers at metal surfaces using a density matrix approach. The Journal of Chemical Physics. 148: 124705. PMID 29604861 DOI: 10.1063/1.5020238  0.431
2018 Dou W, Schinabeck C, Thoss M, Subotnik JE. A broadened classical master equation approach for treating electron-nuclear coupling in non-equilibrium transport. The Journal of Chemical Physics. 148: 102317. PMID 29544278 DOI: 10.1063/1.4992784  0.449
2018 Thoss M, Evers F. Perspective: Theory of quantum transport in molecular junctions. The Journal of Chemical Physics. 148: 030901. PMID 29352777 DOI: 10.1063/1.5003306  0.508
2018 Härtle R, Schinabeck C, Kulkarni M, Gelbwaser-Klimovsky D, Thoss M, Peskin U. Cooling by heating in nonequilibrium nanosystems Physical Review B. 98. DOI: 10.1103/Physrevb.98.081404  0.699
2018 Erpenbeck A, Schinabeck C, Peskin U, Thoss M. Current-induced bond rupture in single-molecule junctions Physical Review B. 97. DOI: 10.1103/Physrevb.97.235452  0.681
2018 Schinabeck C, Härtle R, Thoss M. Hierarchical quantum master equation approach to electronic-vibrational coupling in nonequilibrium transport through nanosystems: Reservoir formulation and application to vibrational instabilities Physical Review B. 97. DOI: 10.1103/Physrevb.97.235429  0.502
2018 Basel BS, Zirzlmeier J, Hetzer C, Reddy SR, Phelan BT, Krzyaniak MD, Volland MK, Coto PB, Young RM, Clark T, Thoss M, Tykwinski RR, Wasielewski MR, Guldi DM. Evidence for Charge-Transfer Mediation in the Primary Events of Singlet Fission in a Weakly Coupled Pentacene Dimer Chem. 4: 1092-1111. DOI: 10.1016/J.Chempr.2018.04.006  0.424
2018 Reddy SR, Coto PB, Thoss M. Theoretical study of intramolecular singlet fission in xanthene-bonded pentacene dimers Chemical Physics. 515: 628-634. DOI: 10.1016/J.Chemphys.2018.07.027  0.408
2018 Wang H, Thoss M. A multilayer multiconfiguration time-dependent Hartree study of the nonequilibrium Anderson impurity model at zero temperature Chemical Physics. 509: 13-19. DOI: 10.1016/J.Chemphys.2018.03.021  0.433
2017 Schmaltz T, Gothe B, Krause A, Leitherer S, Steinrück HG, Thoss M, Clark T, Halik M. Effect of Structure and Disorder on the Charge Transport in Defined Self-Assembled Monolayers of Organic Semiconductors. Acs Nano. PMID 28813143 DOI: 10.1021/Acsnano.7B02394  0.392
2017 Basel BS, Zirzlmeier J, Hetzer C, Phelan BT, Krzyaniak MD, Reddy SR, Coto PB, Horwitz NE, Young RM, White FJ, Hampel F, Clark T, Thoss M, Tykwinski RR, Wasielewski MR, et al. Unified model for singlet fission within a non-conjugated covalent pentacene dimer. Nature Communications. 8: 15171. PMID 28516916 DOI: 10.1038/Ncomms15171  0.427
2017 Leitherer S, Coto PB, Ullmann K, Weber HB, Thoss M. Charge transport in C-based single-molecule junctions with graphene electrodes. Nanoscale. 9: 7217-7226. PMID 28513712 DOI: 10.1039/C7Nr00170C  0.36
2017 Weckbecker D, Coto PB, Thoss M. Controlling the Conductance of a Graphene-Molecule Nanojunction by Proton Transfer. Nano Letters. 17: 3341-3346. PMID 28452493 DOI: 10.1021/Acs.Nanolett.6B04813  0.387
2017 Wang H, Thoss M. A multilayer multiconfiguration time-dependent Hartree simulation of the reaction-coordinate spin-boson model employing an interaction picture. The Journal of Chemical Physics. 146: 124112. PMID 28388113 DOI: 10.1063/1.4978901  0.394
2017 Leitherer S, Jäger CM, Krause A, Halik M, Clark T, Thoss M. Simulation of charge transport in organic semiconductors: A time-dependent multiscale method based on nonequilibrium Green's functions Physical Review Materials. 1. DOI: 10.1103/Physrevmaterials.1.064601  0.406
2017 Hofmeister C, Coto PB, Thoss M. Controlling the conductance of molecular junctions using proton transfer reactions: A theoretical model study The Journal of Chemical Physics. 146: 092317. DOI: 10.1063/1.4974512  0.407
2017 Richardson JO, Meyer P, Pleinert M, Thoss M. An analysis of nonadiabatic ring-polymer molecular dynamics and its application to vibronic spectra Chemical Physics. 482: 124-134. DOI: 10.1016/J.Chemphys.2016.09.036  0.642
2016 Wang H, Thoss M. Employing an interaction picture to remove artificial correlations in multilayer multiconfiguration time-dependent Hartree simulations. The Journal of Chemical Physics. 145: 164105. PMID 27802656 DOI: 10.1063/1.4965712  0.341
2016 Zirzlmeier J, Casillas R, Reddy SR, Coto PB, Lehnherr D, Chernick ET, Papadopoulos I, Thoss M, Tykwinski RR, Guldi DM. Solution-based intramolecular singlet fission in cross-conjugated pentacene dimers. Nanoscale. 8: 10113-23. PMID 27122097 DOI: 10.1039/C6Nr02493A  0.416
2016 Schinabeck C, Erpenbeck A, Härtle R, Thoss M. Hierarchical quantum master equation approach to electronic-vibrational coupling in nonequilibrium transport through nanosystems Physical Review B. 94. DOI: 10.1103/Physrevb.94.201407  0.476
2016 Erpenbeck A, Härtle R, Bockstedte M, Thoss M. Vibrationally dependent electron-electron interactions in resonant electron transport through single-molecule junctions Physical Review B. 93. DOI: 10.1103/Physrevb.93.115421  0.489
2016 Wang H, Thoss M. On the accuracy of the noninteracting electron approximation for vibrationally coupled electron transport Chemical Physics. 481: 117-123. DOI: 10.1016/J.Chemphys.2016.06.002  0.526
2015 Coto PB, Sharifzadeh S, Neaton JB, Thoss M. Low-Lying Electronic Excited States of Pentacene Oligomers: A Comparative Electronic Structure Study in the Context of Singlet Fission. Journal of Chemical Theory and Computation. 11: 147-56. PMID 26574213 DOI: 10.1021/Ct500510K  0.419
2015 Richardson JO, Bauer R, Thoss M. Semiclassical Green's functions and an instanton formulation of electron-transfer rates in the nonadiabatic limit. The Journal of Chemical Physics. 143: 134115. PMID 26450300 DOI: 10.1063/1.4932361  0.678
2015 Zirzlmeier J, Lehnherr D, Coto PB, Chernick ET, Casillas R, Basel BS, Thoss M, Tykwinski RR, Guldi DM. Singlet fission in pentacene dimers. Proceedings of the National Academy of Sciences of the United States of America. 112: 5325-30. PMID 25858954 DOI: 10.1073/Pnas.1422436112  0.397
2015 Li J, Kondov I, Wang H, Thoss M. Quantum dynamical simulation of photoinduced electron transfer processes in dye-semiconductor systems: theory and application to coumarin 343 at TiO₂. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 27: 134202. PMID 25767089 DOI: 10.1088/0953-8984/27/13/134202  0.826
2015 Wilner EY, Wang H, Thoss M, Rabani E. Sub-Ohmic to super-Ohmic crossover behavior in nonequilibrium quantum systems with electron-phonon interactions Physical Review B. 92: 195143. DOI: 10.1103/Physrevb.92.195143  0.483
2015 Erpenbeck A, Härtle R, Thoss M. Effect of nonadiabatic electronic-vibrational interactions on the transport properties of single-molecule junctions Physical Review B. 91. DOI: 10.1103/Physrevb.91.195418  0.511
2014 Richardson JO, Thoss M. Non-oscillatory flux correlation functions for efficient nonadiabatic rate theory. The Journal of Chemical Physics. 141: 074106. PMID 25149774 DOI: 10.1063/1.4892865  0.706
2014 Leitherer S, Jäger CM, Halik M, Clark T, Thoss M. Modeling charge transport in C60-based self-assembled monolayers for applications in field-effect transistors. The Journal of Chemical Physics. 140: 204702. PMID 24880306 DOI: 10.1063/1.4876035  0.378
2014 Hofmeister C, Härtle R, Rubio-Pons O, Coto PB, Sobolewski AL, Thoss M. Switching the conductance of a molecular junction using a proton transfer reaction. Journal of Molecular Modeling. 20: 2163. PMID 24633770 DOI: 10.1007/S00894-014-2163-2  0.396
2014 Li B, Wilner EY, Thoss M, Rabani E, Miller WH. A quasi-classical mapping approach to vibrationally coupled electron transport in molecular junctions. The Journal of Chemical Physics. 140: 104110. PMID 24628155 DOI: 10.1063/1.4867789  0.643
2014 Wilner EY, Wang H, Thoss M, Rabani E. Phonon dynamics in correlated quantum systems driven away from equilibrium Physical Review B. 90. DOI: 10.1103/Physrevb.90.115145  0.47
2014 Schinabeck C, Härtle R, Weber HB, Thoss M. Current noise in single-molecule junctions induced by electronic-vibrational coupling Physical Review B. 90. DOI: 10.1103/Physrevb.90.075409  0.476
2014 Wilner EY, Wang H, Thoss M, Rabani E. Nonequilibrium quantum systems with electron-phonon interactions: Transient dynamics and approach to steady state Physical Review B. 89: 205129. DOI: 10.1103/Physrevb.89.205129  0.501
2013 Pshenichnyuk IA, Coto PB, Leitherer S, Thoss M. Charge Transport in Pentacene-Graphene Nanojunctions. The Journal of Physical Chemistry Letters. 4: 809-14. PMID 26281937 DOI: 10.1021/Jz400025Q  0.337
2013 Richardson JO, Thoss M. Communication: nonadiabatic ring-polymer molecular dynamics. The Journal of Chemical Physics. 139: 031102. PMID 23883003 DOI: 10.1063/1.4816124  0.697
2013 Wang H, Thoss M. Numerically exact, time-dependent study of correlated electron transport in model molecular junctions. The Journal of Chemical Physics. 138: 134704. PMID 23574249 DOI: 10.1063/1.4798404  0.473
2013 Wang H, Thoss M. Multilayer multiconfiguration time-dependent Hartree study of vibrationally coupled electron transport using the scattering-state representation. The Journal of Physical Chemistry. A. 117: 7431-41. PMID 23506508 DOI: 10.1021/Jp401464B  0.457
2013 Wilner EY, Wang H, Cohen G, Thoss M, Rabani E. Bistability in a nonequilibrium quantum system with electron-phonon interactions Physical Review B. 88. DOI: 10.1103/Physrevb.88.045137  0.523
2013 Härtle R, Butzin M, Thoss M. Vibrationally induced decoherence in single-molecule junctions Physical Review B. 87. DOI: 10.1103/Physrevb.87.085422  0.531
2013 Prucker V, Rubio-Pons O, Bockstedte M, Wang H, Coto PB, Thoss M. Dynamical Simulation of Electron Transfer Processes in Alkanethiolate Self-Assembled Monolayers at the Au(111) Surface The Journal of Physical Chemistry C. 117: 25334-25342. DOI: 10.1021/Jp4091848  0.441
2013 Ballmann S, Hieringer W, Härtle R, Coto PB, Bryce MR, Görling A, Thoss M, Weber HB. The role of vibrations in single-molecule charge transport: A case study of oligoynes with pyridine anchor groups Physica Status Solidi (B). 250: 2452-2457. DOI: 10.1002/Pssb.201350025  0.388
2013 Härtle R, Peskin U, Thoss M. Vibrationally coupled electron transport in single-molecule junctions: The importance of electron-hole pair creation processes Physica Status Solidi (B). 250: 2365-2377. DOI: 10.1002/Pssb.201349165  0.695
2012 Blobner F, Coto PB, Allegretti F, Bockstedte M, Rubio-Pons O, Wang H, Allara DL, Zharnikov M, Thoss M, Feulner P. Orbital-Symmetry-Dependent Electron Transfer through Molecules Assembled on Metal Substrates. The Journal of Physical Chemistry Letters. 3: 436-40. PMID 26285863 DOI: 10.1021/Jz2015567  0.407
2012 Li J, Wang H, Persson P, Thoss M. Photoinduced electron transfer processes in dye-semiconductor systems with different spacer groups. The Journal of Chemical Physics. 137: 22A529. PMID 23249066 DOI: 10.1063/1.4746768  0.488
2012 Ballmann S, Härtle R, Coto PB, Elbing M, Mayor M, Bryce MR, Thoss M, Weber HB. Experimental evidence for quantum interference and vibrationally induced decoherence in single-molecule junctions. Physical Review Letters. 109: 056801. PMID 23006194 DOI: 10.1103/Physrevlett.109.056801  0.504
2012 Albrecht KF, Wang H, Mühlbacher L, Thoss M, Komnik A. Bistability signatures in nonequilibrium charge transport through molecular quantum dots Physical Review B. 86: 81412. DOI: 10.1103/Physrevb.86.081412  0.477
2012 Borrelli R, Thoss M, Wang H, Domcke W. Quantum dynamics of electron-transfer reactions: Photoinduced intermolecular electron transfer in a porphyrin-quinone complex Molecular Physics. 110: 751-763. DOI: 10.1080/00268976.2012.676211  0.655
2011 Wang H, Pshenichnyuk I, Härtle R, Thoss M. Numerically exact, time-dependent treatment of vibrationally coupled electron transport in single-molecule junctions. The Journal of Chemical Physics. 135: 244506. PMID 22225168 DOI: 10.1063/1.3660206  0.532
2011 Härtle R, Butzin M, Rubio-Pons O, Thoss M. Quantum interference and decoherence in single-molecule junctions: how vibrations induce electrical current. Physical Review Letters. 107: 046802. PMID 21867029 DOI: 10.1103/Physrevlett.107.046802  0.535
2011 Craig IR, Thoss M, Wang H. Accurate quantum-mechanical rate constants for a linear response Azzouz-Borgis proton transfer model employing the multilayer multiconfiguration time-dependent Hartree approach. The Journal of Chemical Physics. 135: 064504. PMID 21842940 DOI: 10.1063/1.3624342  0.455
2011 Volkovich R, Härtle R, Thoss M, Peskin U. Bias-controlled selective excitation of vibrational modes in molecular junctions: a route towards mode-selective chemistry. Physical Chemistry Chemical Physics : Pccp. 13: 14333-49. PMID 21776449 DOI: 10.1039/C1Cp21161G  0.679
2011 Secker D, Wagner S, Ballmann S, Härtle R, Thoss M, Weber HB. Resonant vibrations, peak broadening, and noise in single molecule contacts: the nature of the first conductance peak. Physical Review Letters. 106: 136807. PMID 21517410 DOI: 10.1103/Physrevlett.106.136807  0.391
2011 Härtle R, Thoss M. Vibrational instabilities in resonant electron transport through single-molecule junctions Physical Review B. 83. DOI: 10.1103/Physrevb.83.125419  0.494
2011 Härtle R, Thoss M. Resonant electron transport in single-molecule junctions: Vibrational excitation, rectification, negative differential resistance, and local cooling Physical Review B. 83. DOI: 10.1103/Physrevb.83.115414  0.495
2010 Velizhanin KA, Thoss M, Wang H. Meir-Wingreen formula for heat transport in a spin-boson nanojunction model. The Journal of Chemical Physics. 133: 084503. PMID 20815576 DOI: 10.1063/1.3483127  0.362
2010 Härtle R, Volkovich R, Thoss M, Peskin U. Communication: Mode-selective vibrational excitation induced by nonequilibrium transport processes in single-molecule junctions. The Journal of Chemical Physics. 133: 081102. PMID 20815551 DOI: 10.1063/1.3474464  0.672
2010 Li J, Kondov I, Wang H, Thoss M. Theoretical Study of Photoinduced Electron-Transfer Processes in the Dye−Semiconductor System Alizarin−TiO2 Journal of Physical Chemistry C. 114: 18481-18493. DOI: 10.1021/Jp104335K  0.505
2010 Wang H, Thoss M. From coherent motion to localization: II. Dynamics of the spin-boson model with sub-Ohmic spectral density at zero temperature Chemical Physics. 370: 78-86. DOI: 10.1016/J.Chemphys.2010.02.027  0.394
2009 Wang H, Thoss M. Numerically exact quantum dynamics for indistinguishable particles: the multilayer multiconfiguration time-dependent Hartree theory in second quantization representation. The Journal of Chemical Physics. 131: 024114. PMID 19603977 DOI: 10.1063/1.3173823  0.405
2009 Gelin MF, Thoss M. Thermodynamics of a subensemble of a canonical ensemble. Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics. 79: 051121. PMID 19518430 DOI: 10.1103/Physreve.79.051121  0.59
2009 Härtle R, Benesch C, Thoss M. Vibrational nonequilibrium effects in the conductance of single molecules with multiple electronic states. Physical Review Letters. 102: 146801. PMID 19392465 DOI: 10.1103/PhysRevLett.102.146801  0.391
2009 Benesch C, Rode MF, C̆íz̆ek M, Rubio-Pons O, Thoss M, Sobolewski AL. Switching the Conductance of a Single Molecule by Photoinduced Hydrogen Transfer The Journal of Physical Chemistry C. 113: 10315-10318. DOI: 10.1021/Jp901453B  0.392
2008 Egorova D, Gelin MF, Thoss M, Wang H, Domcke W. Effects of intense femtosecond pumping on ultrafast electronic-vibrational dynamics in molecular systems with relaxation. The Journal of Chemical Physics. 129: 214303. PMID 19063557 DOI: 10.1063/1.3026509  0.709
2008 Kondov I, Vallet V, Wang H, Thoss M. Ground- and excited-state properties of the mixed-valence complex [(NH3)5Ru(III)NCRu(II)(CN)5]-. The Journal of Physical Chemistry. A. 112: 5467-77. PMID 18491878 DOI: 10.1021/Jp801017M  0.779
2008 Härtle R, Benesch C, Thoss M. Multimode vibrational effects in single-molecule conductance: A nonequilibrium Green’s function approach Physical Review B. 77. DOI: 10.1103/Physrevb.77.205314  0.471
2008 Wang H, Thoss M. From coherent motion to localization: dynamics of the spin-boson model at zero temperature New Journal of Physics. 10: 115005. DOI: 10.1088/1367-2630/10/11/115005  0.387
2008 Egorova D, Gelin MF, Thoss M, Wang H, Domcke W. Effects of intense femtosecond pumping on ultrafast electronic-vibrational dynamics in molecular systems with relaxation Journal of Chemical Physics. 129. DOI: 10.1063/1.3026509  0.686
2008 Benesch C, ?ížek M, Klimeš J, Kondov I, Thoss M, Domcke W. Vibronic effects in single molecule conductance: First-principles description and application to benzenealkanethiolates between gold electrodes Journal of Physical Chemistry C. 112: 9880-9890. DOI: 10.1021/Jp711940N  0.585
2008 Li J, Nilsing M, Kondov I, Wang H, Persson P, Lunell S, Thoss M. Dynamical Simulation of Photoinduced Electron Transfer Reactions in Dye−Semiconductor Systems with Different Anchor Groups The Journal of Physical Chemistry C. 112: 12326-12333. DOI: 10.1021/Jp7118263  0.473
2008 Velizhanin KA, Wang H, Thoss M. Heat transport through model molecular junctions: A multilayer multiconfiguration time-dependent Hartree approach Chemical Physics Letters. 460: 325-330. DOI: 10.1016/J.Cplett.2008.05.065  0.415
2008 Thoss M, Stock G, Martinez TJ. Ultrafast photoinduced processes in polyatomic molecules: Electronic structure, dynamics and spectroscopy (in honour of Wolfgang Domcke) Chemical Physics. 347: 1-2. DOI: 10.1016/J.Chemphys.2008.03.029  0.635
2008 Wang H, Thoss M. Nonperturbative quantum simulation of time-resolved nonlinear spectra: Methodology and application to electron transfer reactions in the condensed phase Chemical Physics. 347: 139-151. DOI: 10.1016/J.Chemphys.2007.12.004  0.439
2007 Craig IR, Thoss M, Wang H. Proton transfer reactions in model condensed-phase environments: Accurate quantum dynamics using the multilayer multiconfiguration time-dependent Hartree approach. The Journal of Chemical Physics. 127: 144503. PMID 17935405 DOI: 10.1063/1.2772265  0.481
2007 Wang H, Thoss M. Quantum dynamical simulation of electron-transfer reactions in an anharmonic environment. The Journal of Physical Chemistry. A. 111: 10369-75. PMID 17637048 DOI: 10.1021/Jp072367X  0.526
2007 Thoss M, Kondov I, Wang H. Correlated electron-nuclear dynamics in ultrafast photoinduced electron-transfer reactions at dye-semiconductor interfaces Physical Review B. 76: 153313. DOI: 10.1103/Physrevb.76.153313  0.424
2007 Kondov I, Čížek M, Benesch C, Wang H, Thoss M. Quantum Dynamics of Photoinduced Electron-Transfer Reactions in Dye−Semiconductor Systems:  First-Principles Description and Application to Coumarin 343−TiO2 The Journal of Physical Chemistry C. 111: 11970-11981. DOI: 10.1021/Jp072217M  0.552
2007 Thoss M, Kondov I, Wang H. Quantum Dynamics of Ultrafast Molecular Processes in a Condensed Phase Environment Springer Series in Chemical Physics. 195-221. DOI: 10.1007/978-3-540-34460-5_8  0.511
2006 Wang H, Skinner DE, Thoss M. Calculation of reactive flux correlation functions for systems in a condensed phase environment: a multilayer multiconfiguration time-dependent Hartree approach. The Journal of Chemical Physics. 125: 174502. PMID 17100449 DOI: 10.1063/1.2363195  0.702
2006 Wang H, Thoss M. Quantum-mechanical evaluation of the Boltzmann operator in correlation functions for large molecular systems: a multilayer multiconfiguration time-dependent Hartree approach. The Journal of Chemical Physics. 124: 034114. PMID 16438574 DOI: 10.1063/1.2161178  0.431
2006 Kondov I, Thoss M, Wang H. Theoretical study of ultrafast heterogeneous electron transfer reactions at dye-semiconductor interfaces: coumarin 343 at titanium oxide. The Journal of Physical Chemistry. A. 110: 1364-74. PMID 16435796 DOI: 10.1021/Jp054162Z  0.813
2006 Benesch C, ?ížek M, Thoss M, Domcke W. Vibronic effects on resonant electron conduction through single molecule junctions Chemical Physics Letters. 430: 355-360. DOI: 10.1016/J.Cplett.2006.09.003  0.604
2006 Thoss M, Wang H. Quantum dynamical simulation of ultrafast molecular processes in the condensed phase Chemical Physics. 322: 210-222. DOI: 10.1016/J.Chemphys.2005.07.011  0.511
2006 Kondov I, Wang H, Thoss M. Computational study of titanium (IV) complexes with organic chromophores International Journal of Quantum Chemistry. 106: 1291-1303. DOI: 10.1002/Qua.20885  0.469
2005 Čížek M, Thoss M, Domcke W. Charge transport through a flexible molecular junction Czechoslovak Journal of Physics. 55: 189-202. DOI: 10.1007/S10582-005-0030-1  0.613
2004 Thoss M, Wang H. Semiclassical description of molecular dynamics based on initial-value representation methods. Annual Review of Physical Chemistry. 55: 299-332. PMID 15117255 DOI: 10.1146/Annurev.Physchem.55.091602.094429  0.393
2004 Čížek M, Thoss M, Domcke W. Theory of vibrationally inelastic electron transport through molecular bridges Physical Review B - Condensed Matter and Materials Physics. 70: 125406-1-125406-13. DOI: 10.1103/Physrevb.70.125406  0.624
2004 Wang H, Thoss M. Nonperturbative simulation of pump–probe spectra for electron transfer reactions in the condensed phase Chemical Physics Letters. 389: 43-50. DOI: 10.1016/J.Cplett.2004.03.052  0.416
2004 Thoss M, Kondov I, Wang H. Theoretical study of ultrafast heterogeneous electron transfer reactions at dye–semiconductor interfaces Chemical Physics. 304: 169-181. DOI: 10.1016/J.Chemphys.2004.06.008  0.527
2004 Wang H, Thoss M. Semiclassical simulation of absorption spectra for a chromophore coupled to an anharmonic bath Chemical Physics. 304: 121-131. DOI: 10.1016/J.Chemphys.2004.06.007  0.378
2004 Thoss M, Domcke W, Wang H. Theoretical study of vibrational wave-packet dynamics in electron-transfer systems Chemical Physics. 296: 217-229. DOI: 10.1016/J.Chemphys.2003.08.029  0.631
2003 Balzer B, Dilthey S, Stock G, Thoss M. Quasiclassical and semiclassical wave-packet dynamics in periodic potentials The Journal of Chemical Physics. 119: 5795-5804. DOI: 10.1063/1.1601219  0.648
2003 Balzer B, Dilthey S, Hahn S, Thoss M, Stock G. Quasiperiodic orbit analysis of nonadiabaticcis–transphotoisomerization dynamics The Journal of Chemical Physics. 119: 4204-4215. DOI: 10.1063/1.1592794  0.672
2003 Egorova D, Thoss M, Domcke W, Wang H. Modeling of ultrafast electron-transfer processes: Validity of multilevel Redfield theory Journal of Chemical Physics. 119: 2761-2773. DOI: 10.1063/1.1587121  0.594
2003 Wang H, Thoss M. Multilayer formulation of the multiconfiguration time-dependent Hartree theory Journal of Chemical Physics. 119: 1289-1299. DOI: 10.1063/1.1580111  0.407
2003 Wang H, Thoss M. Theoretical Study of Ultrafast Photoinduced Electron Transfer Processes in Mixed-Valence Systems Journal of Physical Chemistry A. 107: 2126-2136. DOI: 10.1021/Jp0272668  0.468
2002 Wang H, Thoss M. Self‐consistent hybrid approach for simulating electron transfer reactions in condensed phases Israel Journal of Chemistry. 42: 167-182. DOI: 10.1560/Kj0G-Kb9C-G0Jb-Area  0.469
2002 Thoss M, Wang H. Quantum dynamical simulation of ultrafast photoinduced electron transfer processes in a mixed-valence compound Chemical Physics Letters. 358: 298-306. DOI: 10.1016/S0009-2614(02)00624-3  0.479
2001 Thoss M, Wang H, Miller WH. Self-consistent hybrid approach for complex systems: Application to the spin-boson model with Debye spectral density Journal of Chemical Physics. 115: 2991-3005. DOI: 10.1063/1.1385562  0.536
2001 Wang H, Thoss M, Miller WH. Systematic convergence in the dynamical hybrid approach for complex systems: A numerically exact methodology Journal of Chemical Physics. 115: 2979-2990. DOI: 10.1063/1.1385561  0.594
2001 Thoss M, Wang H, Miller WH. Generalized forward-backward initial value representation for the calculation of correlation functions in complex systems Journal of Chemical Physics. 114: 9220-9235. DOI: 10.1063/1.1359242  0.562
2001 Gelabert R, Giménez X, Thoss M, Wang H, Miller WH. Semiclassical description of diffraction and its quenching by the forward-backward version of the initial value representation Journal of Chemical Physics. 114: 2572-2579. DOI: 10.1063/1.1337803  0.528
2001 Wang H, Thoss M, Sorge KL, Gelabert R, Giménez X, Miller WH. Semiclassical description of quantum coherence effects and their quenching: A forward-backward initial value representation study Journal of Chemical Physics. 114: 2562-2571. DOI: 10.1063/1.1337802  0.742
2000 Thoss M, Miller WH, Stock G. Semiclassical description of nonadiabatic quantum dynamics: Application to the S1-S2 conical intersection in pyrazine Journal of Chemical Physics. 112: 10282-10292. DOI: 10.1063/1.481668  0.719
2000 Wang H, Thoss M, Miller WH. Forward-backward initial value representation for the calculation of thermal rate constants for reactions in complex molecular systems Journal of Chemical Physics. 112: 47-55. DOI: 10.1063/1.480560  0.557
2000 Gelabert R, Giménez X, Thoss M, Wang H, Miller WH. A log-derivative formulation of the prefactor for the semiclassical Herman-Kluk propagator Journal of Physical Chemistry A. 104: 10321-10327. DOI: 10.1021/Jp0012451  0.42
1999 Thoss M, Stock G. Mapping approach to the semiclassical description of nonadiabatic quantum dynamics Physical Review A. 59: 64-79. DOI: 10.1103/Physreva.59.64  0.622
1998 Plöhn H, Thoss M, Winterstetter M, Domcke W. Effect of a thermal bath on electronic resonance decay: A numerical path-integral study Physical Review a - Atomic, Molecular, and Optical Physics. 58: 1152-1161. DOI: 10.1103/Physreva.58.1152  0.527
1998 Thoss M, Domcke W. Theory of vibrational relaxation processes in resonant collisions of low-energy electrons with large molecules The Journal of Chemical Physics. 109: 6577-6595. DOI: 10.1063/1.477310  0.615
1997 Stock G, Thoss M. Semiclassical Description of Nonadiabatic Quantum Dynamics Physical Review Letters. 78: 578-581. DOI: 10.1103/Physrevlett.78.578  0.665
1997 Thoss M, Domcke W. Model study of near-threshold photoionization of large molecules: The effect of vibrational relaxation The Journal of Chemical Physics. 106: 3174-3185. DOI: 10.1063/1.473059  0.568
1996 Thoss M, Englert B. A quantum action principle for open systems Letters in Mathematical Physics. 37: 293-308. DOI: 10.1007/Bf00343193  0.414
1995 Thoss M, Domcke W. A model for the quantum dynamics of Rydberg states of large molecules Chemical Physics Letters. 245: 364-370. DOI: 10.1016/0009-2614(95)01003-R  0.608
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