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

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

 

 

 

 

 

 

 

 

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

D. Weckbecker, P.B. Coto, and M. Thoss
Controlling the Conductance of a Graphene−Molecule Nanojunction by Proton Transfer
Nano Lett. 17, 3341 (2017) DOI: 10.1021/acs.nanolett.6b04813

S. Leitherer, P. B. Coto, K. Ullmann, H. B. Weber, and M. Thoss
Charge Transport in C60-based Single-Molecule Junctions with Graphene Electrodes
Nanoscale 9, 7217 (2017) DOI: 10.1039/C7NR00170C

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

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