Publications
No. of Publications: 69
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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.
Bistability Loss as a Key Feature in Azobenzene (Non-)Switching on Metal Surfaces
Bistability Loss as a Key Feature in Azobenzene (Non-)Switching on Metal Surfaces
R. J. Maurer, K. Reuter, Angew. Chem. Int. Ed. 51, 12009-12011(2012)