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.

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Showing 2002 · cond-mat.mtrl-sciShow all

10 papers · 2 filters

cond-mat.mtrl-sci2002★ 185 cited

Adsorption of Xe atoms on metal surfaces: New insights from first-principles calculations

Juarez L. F. Da Silva, Catherine Stampfl, Matthias Scheffler

The adsorption of rare gases on metal surfaces serve as the paradigm of weak adsorption where it is typically assumed that the adsorbate occupies maximally coordinated hollow sites…

cond-mat.mtrl-sci2002★ 466 cited

First-principles, atomistic thermodynamics for oxidation catalysis

Karsten Reuter, Matthias Scheffler

Present knowledge of the function of materials is largely based on studies (experimental and theoretical) that are performed at low temperatures and ultra-low pressures. However, t…

cond-mat.mtrl-sci2002★ 10 cited

Quasiparticle Calculations for Point Defects on Semiconductor Surfaces

Magnus Hedstrom, Arno Schindlmayr, Matthias Scheffler

We discuss the implementation of quasiparticle calculations for point defects on semiconductor surfaces and, as a specific example, present an ab initio study of the electronic str…

cond-mat.mtrl-sci2002

Temperature Dependence of Electron to Lattice Energy-Transfer in Single-Wall Carbon Nanotube Bundles

G. Moos, R. Fasel, T. Hertel

The electron-phonon coupling strength in single-wall carbon nanotube (SWNT) bundles has been studied directly in the time-domain by femtosecond time-resolved photoelectron spectros…

cond-mat.mtrl-sci2002★ 2 cited

Self-consistency and vertex corrections beyond the GW approximation

Arno Schindlmayr

The good performance of the GW approximation for band-structure calculations in solids was long taken as a sign that the sum of self-energy diagrams is converged and that all omitt…

cond-mat.mtrl-sci2002★ 56 cited

Stability of sub-surface oxygen at Rh(111)

M. Veronica Ganduglia-Pirovano, Karsten Reuter, Matthias Scheffler

Using density-functional theory (DFT) we investigate the incorporation of oxygen directly below the Rh(111) surface. We show that oxygen incorporation will only commence after near…

cond-mat.mtrl-sci2002★ 88 cited

Quantum Monte Carlo calculations of H dissociation on Si(001)

Claudia Filippi, Sorcha B. Healy, P. Kratzer +2

We present quantum Monte Carlo calculations for various reaction pathways of H with Si(001), using large model clusters of the surface. We obtain reaction energies and energy b…

cond-mat.mtrl-sci2002★ 203 cited

Physisorption of molecular oxygen on single-wall carbon nanotube bundles and graphite

Hendrik Ulbricht, Gunnar Moos, Tobias Hertel

We present a study on the kinetics of oxygen adsorption and desorption from single-wall carbon nanotube (SWNT) and highly oriented pyrolytic graphite (HOPG) samples. Thermal desorp…

cond-mat.mtrl-sci2002★ 89 cited

Charge-carrier dynamics in single-wall carbon nanotube bundles: A time-domain study

Tobias Hertel, Roman Fasel, Gunnar Moos

We present a real-time investigation of ultrafast carrier dynamics in single-wall carbon nanotube bundles using femtosecond time-resolved photoelectron spectroscopy. The experiment…

cond-mat.mtrl-sci2002★ 73 cited

First-principles study of nucleation, growth, and interface structure of Fe/GaAs

Steven C. Erwin, Sung-Hoon Lee, Matthias Scheffler

We use density-functional theory to describe the initial stages of Fe film growth on GaAs(001), focusing on the interplay between chemistry and magnetism at the interface. Four fea…