Light-induced processes


Theory and simulation of light-induced and light-driven processes in molecules, nanostructures, at surfaces and interfaces

  • Light-induced charge and energy transport at molecule-semiconductor interfaces with relevance for photovoltaic applications
  • Light-induced electron dynamics at molecule-metal interfaces
  • Light-driven transport in graphene nanostructures
  • Modeling of multi-exciton processes in novel organic materials for applications in solar cells (singlet fission)
  • Theory and simulation of time-resolved nonlinear spectroscopy


Selected Publications:

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 

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. 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

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)

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)

D. Egorova, M. Gelin, M. Thoss, H. Wang and W. Domcke 
Effects of intense femtosecond pumping on multilevel ultrafast dynamics with relaxation 
J. Chem. Phys. 129, 214303 (2008)

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. 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 112, 12326 (2007)

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