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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 1997 · cond-matShow all

5 papers · 2 filters

cond-mat1997★ 46 cited

Ab initio calculation of the potential energy surface for the dissociation of H_2 on the sulfur covered Pd(100) surface

C. M. Wei, A. Gross, M. Scheffler

The presence of sulfur atoms on the Pd(100) surface is known to hinder the dissociative adsorption of hydrogen. Using density-functional theory and the full-potential linear augmen…

cond-mat1997★ 71 cited

Oxygen adsorption on the Ru (10 bar 1 0) surface: Anomalous coverage dependence

S. Schwegmann, A. P. Seitsonen, V. De Renzi +7

Oxygen adsorption onto Ru (10 bar 1 0) results in the formation of two ordered overlayers, i.e. a c(2 times 4)-2O and a (2 times 1)pg-2O phase, which were analyzed by low-energy el…

cond-mat1997★ 666 cited

Density-functional theory calculations for poly-atomic systems: Electronic structure, static and elastic properties and ab initio molecular dynamics

Michel Bockstedte, Alexander Kley, Joerg Neugebauer +1

The package "fhi96md" is an efficient code to perform density-functional theory total-energy calculations for materials ranging from insulators to transition metals. The package em…

cond-mat1997★ 103 cited

Clean and As-covered zinc-blende GaN (001) surfaces: Novel surface structures and surfactant behavior

Joerg Neugebauer, Tosja Zywietz, Matthias Scheffler +2

We have investigated clean and As-covered zinc-blende GaN (001) surfaces, employing first-principles total-energy calculations. For clean GaN surfaces our results reveal a novel su…

cond-mat1997

Steering and ro-vibrational effects in the dissociative adsorption and associative desorption of H_2/Pd(100)

Axel Gross, Matthias Scheffler

The interaction of hydrogen with many transition metal surfaces is characterized by a coexistence of activated with non-activated paths to adsorption with a broad distribution of b…