Structural, electronic and optical properties of molecules, solids, surfaces and nanostructures


  • Electronic structure of ground and excited states using DFT and wave function methods 
  • Simulation of optical spectra





Selected Publications:

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 

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 

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 

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 

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 

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 

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

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

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