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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.

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Showing 1999 · cond-mat.mtrl-sciShow all

6 papers · 2 filters

cond-mat.mtrl-sci1999★ 72 cited

Stable and Metastable Structures of Cobalt on Cu(001): An ab initio Study

R. Pentcheva, M. Scheffler

We report results of density-functional theory calculations on the structural, magnetic, and electronic properties of (1x1)-structures of Co on Cu(001) for coverages up to two mono…

cond-mat.mtrl-sci1999★ 191 cited

Towards a first-principles theory of surface thermodynamics and kinetics

C. Stampfl, H. J. Kreuzer, S. H. Payne +2

Understanding of the complex behavior of particles at surfaces requires detailed knowledge of both macroscopic and microscopic processes that take place; also certain processes dep…

cond-mat.mtrl-sci1999★ 61 cited

Equilibrium shapes and energies of coherent strained InP islands

Q. K. K. Liu, N. Moll, M. Scheffler +1

The equilibrium shapes and energies of coherent strained InP islands grown on GaP have been investigated with a hybrid approach that has been previously applied to InAs islands on…

cond-mat.mtrl-sci1999★ 59 cited

Density-functional theory study of the catalytic oxidation of CO over transition metal surfaces

C. Stampfl, M. Scheffler

In recent years due to improvements in calculation methods and increased computer power, it has become possible to perform first-principles investigations for ``simple'' chemical r…

cond-mat.mtrl-sci1999★ 154 cited

Formation and stability of self-assembled coherent islands in highly mismatched heteroepitaxy

L. G. Wang, P. Kratzer, M. Scheffler +1

We study the energetics of island formation in Stranski-Krastanow growth within a parameter-free approach. It is shown that an optimum island size exists for a given coverage and i…

cond-mat.mtrl-sci1999★ 63 cited

Exchange and Correlation Kernels at the Resonance Frequency -- Implications for Excitation Energies in Density-Functional Theory

X. Gonze, M. Scheffler

Specific matrix elements of exchange and correlation kernels in time-dependent density-functional theory are computed. The knowledge of these matrix elements not only constraints a…