- 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) 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
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