output
19922026
most citedFast and Accurate Modeling of Molecular Atomization Energies with Machine Learning

2.4k citations

researchers with a paper here

Counting papers with at most 25 authors, so collaboration author lists do not stand in for the people here.

collaborating institutions
Showing 1994Show all

4 papers · 1 filter

mtrl-th1994★ 3 cited

Ab-initio Calculations of Energies and Self-Diffusion on Flat and Stepped Surfaces of Al and their Implications on Crystal Growth

Roland Stumpf, Matthias Scheffler

Using density-functional theory we investigate several properties of Al(111), Al(100), Al(110), and stepped Al(111) surfaces. We report results of formation energies of surfaces, s…

mtrl-th1994★ 95 cited

Theory of adsorption and desorption of H_2/Si(001)

E. Pehlke, M. Scheffler

While the small sticking coefficient for molecular hydrogen on the Si(001) surface apparently requires a large energy barrier of adsorption, no such barrier is observed in desorpti…

mtrl-th1994★ 149 cited

High-dimensional quantum dynamics of adsorption and desorption of H at Cu(111)

A. Gross, B. Hammer, M. Scheffler +1

We performed high-dimensional quantum dynamical calculations of the dissociative adsorption and associative desorption of hydrogen on Cu(111). The potential energy surface (PES) is…

mtrl-th1994★ 72 cited

Frustrated H-Induced Instability of Mo(110)

B. Kohler, P. Ruggerone, S. Wilke +1

Using helium atom scattering Hulpke and L"udecke recently observed a giant phonon anomaly for the hydrogen covered W(110) and Mo(110) surfaces. An explanation which is able to acco…