Light-induced processes

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

Simulation of ultrafast processes, including electronic and nuclear dynamics

Light-induced charge and energy transport at interfaces with relevance for photovoltaic applications and energy conversion
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

S. Rajagopala Reddy, Pedro B. Coto and M. Thoss
Quantum dynamical simulation of intramolecular singlet fission in covalently coupled pentacene dimers
J. Chem. Phys. 151, 044307 (2019) DOI: 10.1063/1.5109897

R. Casillas, M. Adam, P. B. Coto, A. R. Waterloo, J. Zirzlmeier, S. R. Reddy, F. Hampel, R. McDonald, R. R. Tykwinski, M. Thoss, D. M. Guldi
Intermolecular Singlet Fission in Unsymmetrical Derivatives of Pentacene in Solution
Adv. Energy Mater. 9, 1802221 (2019) DOI: 10.1002/aenm.201802221

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

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

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

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

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

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

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)

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)