Publications before 2010

2009

H. Wang and M. Thoss
Numerically exact quantum dynamics for indistinguishable particles:
The multilayer multiconfiguration time-dependent Hartree theory in second quantization representation
J. Chem. Phys. 131, 024114 (2009) doi: 10.1063/1.3173823

C. Benesch, M.F. Rode, M. Cizek, R. Härtle, O. Rubio-Pons, M. Thoss, and A. Sobolewski
Switching the conductance of a single molecule by photoinduced hydrogen transfer
J. Phys. Chem. C. 113, 10315 (2009) doi: 10.1021/jp901453b

M.F. Gelin and M. Thoss
Thermodynamics of a subensemble of a canonical ensemble
Phys. Rev. E 79, 051121 (2009) doi: 10.1103/PhysRevE.79.051121

R. Härtle, C. Benesch, and M. Thoss
Vibrational nonequilibrium effects in the conductance of single-molecules with multiple electronic states
Phys. Rev. Lett. 102, 146801 (2009) doi: 10.1103/PhysRevLett.102.146801

2008

D. Egorova, M.F. Gelin, M. Thoss, H. Wang, and W. Domcke
Effects of intense femtosecond pumping on ultrafast electronic-vibrational dynamics in molecular systems with relaxation
J. Chem. Phys. 129, 214303 (2008) doi: 10.1063/1.3026509

H. Wang and M. Thoss
From coherent motion to localization: Dynamics of the spin-boson model at zero temperature
New Journal of Physics 10, 115005 (2008) doi:10.1088/1367-2630/10/11/115005

K.A. Velizhanin, H. Wang, and M. Thoss
Heat transport through model molecular junctions: A multilayer multiconfiguration time-dependent Hartree approach
Chem. Phys. Lett. 460, 325 (2008).

R. Härtle, C. Benesch, and M. Thoss
Multimode vibrational effects in single molecule conductance: A nonequilibrium Green's function approach
Phys. Rev. B 77, 205314 (2008)

C. Benesch, M. Cizek, J. Klimes, I. Kondov, M. Thoss, and W. Domcke
Vibronic Effects on Resonant Electron Conduction through Single Molecule Junctions: First-principles description and application to benezenealkanethiolates between gold electrodes
J. Phys. Chem. C 112, 9880 (2008)

J. Li, M. Nilsing, I. Kondov, H. Wang, P. Persson, S. Lunell, and M. Thoss
Dynamical Simulation of Photoinduced Electron Transfer Reactions in Dye-Semiconductor Systems with Different Anchor Groups
J. Phys. Chem. C 112, 12326 (2008).

I. Kondov, V. Vallet, H. Wang, and M. Thoss
Ground and excited state properties of the mixed-valence complex [(NH3)5RuIIINCRuII(CN)5]-
J. Phys. Chem. A 112, 5467 (2008).

H. Wang and M. Thoss
Nonperturbative quantum simulation of time-resolved nonlinear spectra: Methodology and application to electron transfer reactions in the condensed phase
Chem. Phys. 347, 139 (2008).

M. Thoss
Quantendynamik komplexer Systeme
Nachr. Chem. 56, 327 (2008).

2007

M. Thoss, I. Kondov, and H. Wang
Correlated electron-nuclear dynamics in ultrafast photoinduced electron-transfer reactions at dye-semiconductor interfaces
Phys. Rev. B 76, 153313 (2007).

I. Craig, M. Thoss, and H. Wang
Proton transfer reactions in model condensed-phase environments: Accurate quantum dynamics using the multilayer multiconfiguration time-dependent Hartree approach
J. Chem. Phys. 127, 133503 (2007).

H. Wang and M. Thoss
Quantum Dynamical Simulation of Electron-Transfer Reactions in an Anharmonic Environment
J. Phys. Chem. A 111, 10369 (2007).

I. Kondov, M. Cizek, C. Benesch, H. Wang, and M. Thoss
Quantum Dynamics of Photoinduced Electron-Transfer Reactions in Dye-Semiconductor Systems: First-Principles Description and Application to Coumarin 343-TiO2
J. Phys. Chem. C 111, 11970 (2007).

2006

H. Wang, D.E. Skinner, and M. Thoss
Calculation of Reactive Flux Correlation Functions for Systems in a Condensed Phase Environment: A Multilayer Multi-Configuration Time-Dependent Hartree Approach
J. Chem. Phys. 125, 174502 (2006).

C. Benesch, M. Cizek, M. Thoss, and W. Domcke
Vibronic Effects on Resonant Electron Conduction through Single Molecule Junctions
Chem. Phys. Lett. 430, 355 (2006), (arXiv:cond-mat/0606756).

M. Thoss, I. Kondov, and H. Wang
Quantum Dynamics of Ultrafast Molecular Processes in a Condensed Phase Environment
in "Quantum Dynamics of Complex Molecular Systems"
edited by D.A. Micha and I. Burghardt (Springer, Berlin, 2006).

I. Kondov, H. Wang, and M. Thoss
Computational Study of Ti (IV) Complexes with Organic Chromophores
Int. J. Quant. Chem. 106, 1291 (2006).

M. Thoss and H. Wang
Quantum Dynamical Simulation of Ultrafast Molecular Processes in the Condensed Phase
Chem. Phys. 322, 210 (2006).

H. Wang and M. Thoss
Quantum Mechanical Evaluation of the Boltzmann Operator in Correlation Functions for Large Molecular Systems: A Multilayer Multi-Configuration Time-Dependent Hartree Approach
J. Chem. Phys. 124, 034114 (2006).

I. Kondov, M. Thoss, and H. Wang
Theoretical Study of Ultrafast Heterogeneous Electron-Transfer Processes at Dye-Semiconductor Interfaces: Coumarin 343 at Titanium Oxide
J. Phys. Chem. A 110, 1364 (2006).

2005

G. Stock and M. Thoss
Classical Description of Nonadiabatic Quantum Dynamics
Adv. Chem. Phys. 131, 243 (2005).

M. Cizek, M. Thoss, and W. Domcke
Charge Transport Through a Flexible Molecular Junction
Czech. J. Phys. 55, 189 (2005), arXiv:cond-mat/0411064.

2004

I. Kondov, M. Thoss, and H. Wang
Theoretical Studies of Ultrafast Electron Transfer Reactions in Condensed Phases
in "High Performance Computing in Science and Engineering"
edited by S. Wagner, W. Hanke, A. Bode, and F. Dust (Springer, Berlin, 2004).

H. Wang and M. Thoss
Nonperturbative Simulation of Pump-Probe Spectra for Electron Transfer Reactions in the Condensed Phase
Chem. Phys. Lett. 389, 43 (2004).

H. Wang and M. Thoss
Semiclassical Simulation of Absorption Spectra for a Chromophore Coupled to an Anharmonic Bath
Chem. Phys. 304, 121 (2004).

M. Thoss, I. Kondov, and H. Wang
Theoretical Study of Ultrafast Heterogeneous Electron-Transfer Processes at Dye-Semiconductor Interfaces
Chem. Phys. 304, 169 (2004).

M. Cizek, M. Thoss, and W. Domcke
Theory of Vibrationally Inelastic Electron Transport Through Molecular Bridges
Phys. Rev. B 70, 125406 (2004).

G. Stock and M. Thoss
Mixed Quantum-Classical Description of the Dynamics at Conical Intersections
in: "Conical Intersections: Electronic Structure, Dynamics and Spectroscopy",
edited by W. Domcke, D.R. Yarkony, and H. Köppel (World Scientific, Singapore, 2004).

H. Wang and M. Thoss
Self-Consistent Hybrid Method: Theory and Applications to Ultrafast Electron Transfer Reactions in Condensed Phases
Electronic Encyclopedia of Computational Chemistry.

M. Thoss and H. Wang
Semiclassical Description of Molecular Dynamics Based on Initial-Value Representation Methods
Ann. Rev. Phys. Chem. 55 , 299 (2004).

M. Thoss, W. Domcke, and H. Wang
Theoretical Study of Vibrational Wave-Packet Dynamics in Electron-Transfer Systems
Chem. Phys. 296, 217 (2004).

2003

B. Balzer, S. Dilthey, G. Stock, and M. Thoss
Quasiclassical and Semiclassical Dynamics in Periodic Potentials
J. Chem. Phys. 119, 5795 (2003).

B. Balzer, S. Dilthey, S. Hahn, M. Thoss, and G. Stock
Quasiperiodic Orbit Analysis of Nonadiabatic cis-trans Photoisomerization Dynamics
J. Chem. Phys. 119, 4204 (2003).

D. Egorova, M. Thoss, W. Domcke, and H. Wang
Modeling of Ultrafast Electron-Transfer Processes: Validity of Multi-Level Redfield Theory
J. Chem. Phys. 119, 2761 (2003).

H. Wang and M. Thoss
Multi-Layer Formulation of the Multi-Configuration Time-Dependent Hartree Theory
J. Chem. Phys. 119, 1289 (2003).

H. Wang and M. Thoss
Theoretical Study of Ultrafast Photoinduced Electron Transfer Processes in Mixed-Valence Systems
J. Phys. Chem. A 107, 2126 (2003).

2002

H. Wang and M. Thoss
Self-Consistent Hybrid Approach for Simulating Electron Transfer Reactions in Condensed Phases
Isreal J. Chem. 42, 167 (2002).

M. Thoss and H. Wang
Quantum Dynamical Simulation of Ultrafast Photoinduced Electron Transfer Processes in a Mixed-Valence Compound
Chem. Phys. Lett. 358, 298 (2002).

F. Thoss, B. Bartsch, B. Fritzsche, D. Tellschaft, and M. Thoss
The Light Sensitivity of the Human Visual System Depends on the Direction of View
J. Comp. Physiol. A 188, 235 (2002).

2001

M. Thoss, H. Wang, and W. H. Miller
Self-Consistent Hybrid Approach for Complex Systems: Application to the Spin-Boson Model with Debye Spectral Density
J. Chem. Phys. 115, 2991 (2001).

H. Wang, M. Thoss, and W. H. Miller
Systematic Convergence in the Dynamical Hybrid Approach for Complex Systems: A Numerically Exact Methodology
J. Chem. Phys. 115, 2979 (2001).

M. Thoss, H. Wang, and W.H. Miller
Generalized Forward-Backward Initial Value Representation for the Calculation of Correlation Functions in Complex Systems
J. Chem. Phys. 114, 9220 (2001).

H. Wang, M. Thoss, K. Sorge, R. Gelabert, X. Gimenez, and W.H. Miller
Semiclassical Description of Quantum Coherence Effects and Their Quenching: A Forward-Backward Initial Value Representation Study
J. Chem. Phys. 114, 2562 (2001).

R. Gelabert, X. Gimenez, M. Thoss, H. Wang, and W.H. Miller
Semiclassical Description of Diffraction and Its Quenching by the Forward-Backward Version of the Initial Value Representation
J. Chem. Phys. 114, 2572 (2001).

2000

F. Thoss, B. Bartsch, B. Fritzsche, D. Tellschaft, and M. Thoss
The Magnetic Field Sensitivity of the Human Visual System Shows Resonance and Compass Characteristic
J. Comp. Physiol. A 186, 1007 (2000).

R. Gelabert, X. Gimenez, M. Thoss, H. Wang, and W.H. Miller
A Log-Derivative Formulation of the Prefactor for the Semiclassical Herman-Kluk Propagator
J. Phys. Chem. A 104, 10321 (2000).

M. Thoss, W.H. Miller, and G. Stock
Semiclassical Description of Nonadiabatic Quantum Dynamics: Application to the S1-S2 Conical Intersection in Pyrazine
J. Chem. Phys. 112, 10282 (2000).

H. Wang, M. Thoss, and W.H. Miller
Forward-Backward Initial Value Representation for the Calculation of Thermal Rate Constants for Reactions in Complex Molecular Systems
J. Chem. Phys. 112, 47 (2000).

1999

M. Thoss and G. Stock
Mapping Approach to the Semiclassical Description of Nonadiabatic Quantum Dynamics
Phys. Rev. A 59, 64 (1999).

F. Thoss, B. Bartsch, D. Tellschaft, and M. Thoss
Periodic Inversion of the Vertical Component of the Earth's Magnetic Field Influences Fluctuations of Visual Sensitivity in Humans
Bioelectromagnetics 20, 459 (1999).

1998

M. Thoss and W. Domcke
Theory of Vibrational Relaxation Processes in Resonant Collision of Low-Energy Electrons with Large Molecules
J. Chem. Phys. 109, 6577 (1998).

H. Plöhn, M. Thoss, M. Winterstetter, and W. Domcke
Effect of a Thermal Bath on Electronic Resonance Decay: A Numerical Path-Integral Study
Phys. Rev. A, 58, 1152 (1998).

1997

G. Stock and M. Thoss
Semiclassical Description of Nonadiabatic Quantum Dynamics
Phys. Rev. Lett. 78, 578 (1997).

M. Thoss and W. Domcke
Model Study of Near-Threshold Photoionization of Large Molecules:
The Effect of Vibrational Relaxation
J. Chem. Phys. 106, 3174 (1997).

1995

M. Thoss and W. Domcke
A Model for the Quantum Dynamics of Rydberg States of Large Molecules
Chem. Phys. Lett. 245, 364 (1995).

M. Thoss and B.-G. Englert
A Quantum Action Principle for Open Systems
Lett. Math. Phys. 37, 293 (1995).