119 citations · 312 across the 13 of their papers we have counts for
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Site-specific reactivity of ethylene at distorted dangling bond configurations on Si(001)
Josua Pecher, Gerson Mette, Michael Dürr +1
We report differences in adsorption and reaction energetics for ethylene on Si(001) with respect to different dangling bond configurations induced by hydrogen precoverage as obtain…
Comparison of the periodic slab approach with the finite cluster ansatz for metal-organic interfaces at the example of PTCDA on Ag(110)
Jaita Banerjee, Stefan Behnle, Martin C. E. Galbraith +5
We present a comparative study of metal-organic interface properties obtained from dispersion corrected density functional theory calculations based on two different approaches: th…
Extent of hydrogen coverage of Si(001) under chemical vapor deposition conditions from ab initio approaches
Phil Rosenow, Ralf Tonner
The extent of hydrogen coverage of the Si(001)c(4x2) surface in the presence of hydrogen gas has been studied with dispersion corrected density functional theory. Electronic energy…
Electron-Vibron Coupling at Metal-Organic Interfaces from Theory and Experiment
Phil Rosenow, Peter Jakob, Ralf Tonner
We study the significance and characteristics of interfacial dynamical charge transfer at metal-organic interfaces for the organic semiconductor model system 1,4,5,8-naphthalene-te…
A periodic Energy Decomposition Analysis (pEDA) method for the Investigation of Chemical Bonding in Extended Systems
Marc Raupach, Ralf Tonner
The development and first applications of a new periodic energy decomposition analysis (pEDA) scheme for extended systems based on the Kohn-Sham approach to density functional theo…