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Publications

No. of Publications: 56

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Adsorption of Glucose, Cellobiose, and Cellotetraose onto Cellulose Model Surfaces

Adsorption of Glucose, Cellobiose, and Cellotetraose onto Cellulose Model Surfaces

J. Hoja, R. J. Maurer, A. F. Sax, J. Phys. Chem. B 118, 9017-9027(2014)

We analyse the interplay of dispersion and hydrogen bonding interactions of small carbohydrates on cellulose surfaces


X-ray standing wave simulations based on Fourier vector analysis as a method to retrieve complex molecular adsorption geometries

X-ray standing wave simulations based on Fourier vector analysis as a method to retrieve complex molecular adsorption geometries

G. Mercurio, R. J. Maurer, S. Hagen, F. Leyssner, J. Meyer, P. Tegeder, S. Soubatch, K. Reuter, F. S. Tautz, Front. Phys 2, 2 (2014)

An analysis method of x-ray standing wave data that enables the detailed adsorption geometry of large, complex adsorbates to be retrieved


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)

Proving the ability of the ΔSCF method to describe azobenzene cis-trans switching


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