# Publications

No. of Publications: 52

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## Broken Symmetry of an Adsorbed Molecular Switch Determined by Scanning Tunneling Spectroscopy

### Broken Symmetry of an Adsorbed Molecular Switch Determined by Scanning Tunneling Spectroscopy

T. G. Gopakumar, T. Davran-Candan, J. Bahrenburg, R. J. Maurer, F. Temps, K. Reuter, R. Berndt, **Angew. Chem. Int. Ed. **52, 11007-11010 (2013)

#### Using STM and DFT we investigate the reasons for electronic state splitting for an adsorbed molecular switch

## Quantification of finite-temperature effects on adsorption geometries of π-conjugated molecules: Azobenzene/Ag(111)

### Quantification of finite-temperature effects on adsorption geometries of π-conjugated molecules: Azobenzene/Ag(111)

G. Mercurio, R. J. Maurer, W. Liu, S. Hagen, F. Leyssner, P. Tegeder, J. Meyer, A. Tkatchenko, S. Soubatch, K. Reuter, F. S. Tautz, **Phys. Rev. B** 88, 035421 (2013)

#### We obtain the adsorption structure of Azobenzene on Ag(111) with simulation and experiment by accounting for anharmonic temperature effects

## Excited-state potential-energy surfaces of metal-adsorbed organic molecules from linear expansion Δ-self-consistent field density-functional theory (ΔSCF-DFT)

### Excited-state potential-energy surfaces of metal-adsorbed organic molecules from linear expansion Δ-self-consistent field density-functional theory (ΔSCF-DFT)

R. J. Maurer, K. Reuter, **J. Chem. Phys.** 139, 014708 (2013)

#### We implement and test a method to efficiently calculate excited states of organic molecules on metal surfaces.

## Assessing computationally efficient isomerization dynamics: ΔSCF density-functional theory study of azobenzene molecular switching

### Assessing computationally efficient isomerization dynamics: ΔSCF density-functional theory study of azobenzene molecular switching

R. J. Maurer, K. Reuter, **J. Chem. Phys. **135, 224303 (2011)