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 1998 · cond-matShow all

8 papers · 2 filters

cond-mat1998★ 74 cited

Density-functional theory calculations of hopping rates of surface diffusion

C. Ratsch, M. Scheffler

Using density-functional theory we compute the energy barriers and attempt frequencies for surface diffusion of Ag on Ag(111) with different lattice constants, and on an Ag adsorba…

cond-mat1998★ 100 cited

Highly site-specific H2 adsorption on vicinal Si(001) surfaces

P. Kratzer, E. Pehlke, M. Scheffler +2

Experimental and theoretical results for the dissociative adsorption of H_2 on vicinal Si(001) surfaces are presented. Using optical second-harmonic generation, sticking probabilit…

cond-mat1998★ 210 cited

Theory of Doping and Defects in III-V Nitrides

Chris G. van de Walle, Catherine Stampfl, Joerg Neugebauer

Doping problems in GaN and in AlGaN alloys are addressed on the basis of state-of-the-art first-principles calculations. For n-type doping we find that nitrogen vacancies are too h…

cond-mat1998★ 462 cited

Adatom Diffusion at GaN (0001) and (000bar1) Surfaces

T. Zywietz, J. Neugebauer, M. Scheffler

The diffusion of Ga and N adatoms has been studied for the technologically relevant wurtzite (000bar1) and (0001) surfaces employing density-functional theory. Our calculations rev…

cond-mat1998★ 45 cited

Poisoning of Hydrogen Dissociation at Pd (100) by Adsorbed Sulfur Studied by ab initio Quantum Dynamics and ab initio Molecular Dynamics

Axel Gross, Ching-Ming Wei, Matthias Scheffler

We report calculations of the dissociative adsorption of H_2 at Pd (100) covered with 1/4 monolayer of sulfur using quantum dynamics as well as molecular dynamics and taking all si…

cond-mat1998

Reactions at surfaces studied by ab initio dynamics calculations

Axel Gross

Due to the development of efficient algorithms and the improvement of computer power it is now possible to map out potential energy surfaces (PES) of reactions at surfaces in great…

cond-mat1998★ 36 cited

Density-functional study of hydrogen chemisorption on vicinal Si(001) surfaces

E. Pehlke, P. Kratzer

Relaxed atomic geometries and chemisorption energies have been calculated for the dissociative adsorption of molecular hydrogen on vicinal Si(001) surfaces. We employ density-funct…

cond-mat1998★ 61 cited

Temperature dependent surface relaxations of Ag(111)

Jianjun Xie, Stefano de Gironcoli, Stefano Baroni +1

The temperature dependent surface relaxation of Ag(111) is calculated by density-functional theory. At a given temperature, the equilibrium geometry is determined by minimizing the…