2.4k citations
Counting papers with at most 25 authors, so collaboration author lists do not stand in for the people here.
- Max Planck SocietyDE178 papers
- Freie Universität BerlinDE80 papers
- Centre National de la Recherche ScientifiqueFR67 papers
- University of the Basque CountryES53 papers
- Technische Universität BerlinDE51 papers
- Goethe University FrankfurtDE42 papers
- Deutsches Elektronen-Synchrotron DESYDE39 papers
- Humboldt-Universität zu BerlinDE37 papers
- Material Physics CenterES36 papers
- Max Planck Institute for the Structure and Dynamics of MatterDE35 papers
- Technical University of MunichDE31 papers
- Lawrence Berkeley National LaboratoryUS30 papers
28 papers · 1 filter
First-principles investigation of Ag-Cu alloy surfaces in an oxidizing environment
Simone Piccinin, Catherine Stampfl, Matthias Scheffler
In this paper we investigate by means of first-principles density functional theory calculations the (111) surface of the Ag-Cu alloy under varying conditions of pressure of the su…
Cold SO_2 molecules by Stark deceleration
O. Bucicov, M. Nowak, S. Jung +3
We produce SO_2 molecules with a centre of mass velocity near zero using a Stark decelerator. Since the initial kinetic energy of the supersonic SO_2 molecular beam is high, and th…
Effect of surface nanostructure on temperature programmed reaction spectroscopy: First-principles kinetic Monte Carlo simulations of CO oxidation at RuO2(110)
Michael Rieger, Jutta Rogal, Karsten Reuter
Using the catalytic CO oxidation at RuO2(110) as a showcase, we employ first-principles kinetic Monte Carlo simulations to illustrate the intricate effects on temperature programme…
On the spectral gap in Andreev graphs
Holger Flechsig, Sven Gnutzmann
We introduce Andreev scattering (electron-hole conversion at an interface of a normal conductor to a superconductor) at the outer vertices of a quantum star graph and examine its e…
Morphology of graphene thin film growth on SiC(0001)
Taisuke Ohta, Farid El Gabaly, Aaron Bostwick +6
Epitaxial films of graphene on SiC(0001) are interesting from a basic physics as well as applications-oriented point of view. Here we study the emerging morphology of in-vacuo prep…
The radiative lifetime of metastable CO ()
Joop J. Gilijamse, Steven Hoekstra, Samuel A. Meek +4
We present a combined experimental and theoretical study on the radiative lifetime of CO in the state. CO molecules in a beam are prepared in selected rotational…
Electrostatic trapping of metastable NH molecules
Steven Hoekstra, Markus Metsala, Peter C. Zieger +4
We report on the Stark deceleration and electrostatic trapping of NH () radicals. In the trap, the molecules are excited on the spin-forbidden …
Precise dipole moment and quadrupole coupling constants of benzonitrile
Kirstin Wohlfart, Melanie Schnell, Jens-Uwe Grabow +1
We have performed Fourier transform microwave spectroscopy of benzonitrile, without and with applied electric fields. From the field-free hyperfine-resolved microwave transitions w…
Precise dipole moments and quadrupole coupling constants of the cis and trans conformers of 3-aminophenol: Determination of the absolute conformation
Frank Filsinger, Kirstin Wohlfart, Melanie Schnell +2
The rotational constants and the nitrogen nuclear quadrupole coupling constants of cis-3-aminophenol and trans-3-aminophenol are determined using Fourier-transform microwave spectr…
On how good DFT exchange-correlation functionals are for H bonds in small water clusters: Benchmarks approaching the complete basis set limit
Biswajit Santra, Angelos Michaelides, Matthias Scheffler
The ability of several density-functional theory (DFT) exchange-correlation functionals to describe hydrogen bonds in small water clusters (dimer to pentamer) in their global minim…
Ultrathin oxides: bulk-oxide-like model surfaces or unique films?
Christoph Freysoldt, Patrick Rinke, Matthias Scheffler
To better understand the electronic and chemical properties of wide-gap oxide surfaces at the atomic scale, experimental work has focused on epitaxial films on metal substrates. Re…
Scanning tunneling spectroscopy of inhomogeneous electronic structure in monolayer and bilayer graphene on SiC
Victor W. Brar, Yuanbo Zhang, Yossi Yayon +6
We present a scanning tunneling spectroscopy (STS) study of the local electronic structure of single and bilayer graphene grown epitaxially on a SiC(0001) surface. Low voltage topo…
Symmetry Breaking in Few Layer Graphene Films
Aaron Bostwick, Taisuke Ohta, Jessica L. McChesney +4
Recently, it was demonstrated that the quasiparticle dynamics, the layer-dependent charge and potential, and the c-axis screening coefficient could be extracted from measurements o…
Polarized emission lines from A- and B-type excitonic complexes in single InGaN/GaN quantum dots
M. Winkelnkemper, R. Seguin, S. Rodt +5
Cathodoluminescence measurements on single InGaN/GaN quantum dots (QDs) are reported. Complex spectra with up to five emission lines per QD are observed. The lines are polarized al…
Nonlinear Relaxation Dynamics in Elastic Networks and Design Principles of Molecular Machines
Yuichi Togashi, Alexander S. Mikhailov
Analyzing nonlinear conformational relaxation dynamics in elastic networks corresponding to two classical motor proteins, we find that they respond by well-defined internal mechani…
Towards an exact treatment of exchange and correlation in materials: Application to the "CO adsorption puzzle" and other systems
Qing-Miao Hu, Karsten Reuter, Matthias Scheffler
It is shown that the errors of present-day exchange-correlation (xc) functionals are rather short ranged. For extended systems the correction can therefore be evaluated by analyzin…
Non-adiabatic Effects in the Dissociation of Oxygen Molecules at the Al(111) Surface
Jorg Behler, Karten Reuter, Matthias Scheffler
The measured low initial sticking probability of oxygen molecules at the Al(111) surface that had puzzled the field for many years was recently explained in a non-adiabatic picture…
Orbital currents in the Colle-Salvetti correlation energy functional and the degeneracy problem
S. Pittalis, S. Kurth, S. Sharma +1
Popular density functionals for the exchange-correlation energy typically fail to reproduce the degeneracy of different ground states of open-shell atoms. As a remedy, functionals…
Comparison of exact-exchange calculations for solids in current-spin-density- and spin-density-functional theory
S. Sharma, S. Pittalis, S. Kurth +3
The relative merits of current-spin-density- and spin-density-functional theory are investigated for solids treated within the exact-exchange-only approximation. Spin-orbit splitti…
Molecular Synchronization Waves in Arrays of Allosterically Regulated Enzymes
Vanessa Casagrande, Yuichi Togashi, Alexander S. Mikhailov
Spatiotemporal pattern formation in a product-activated enzymic reaction at high enzyme concentrations is investigated. Stochastic simulations show that catalytic turnover cycles o…
Role of the electric field in surface electron dynamics above the vacuum level
J. I. Pascual, C. Corriol, G. Ceballos +6
Scanning tunneling spectroscopy (STS) is used to study the dynamics of hot electrons trapped on a Cu(100) surface in field emission resonances (FER) above the vacuum level. Differe…
Representing molecule-surface interactions with symmetry-adapted neural networks
Jorg Behler, Sonke Lorenz, Karsten Reuter
The accurate description of molecule-surface interactions requires a detailed knowledge of the underlying potential-energy surface (PES). Recently, neural networks (NNs) have been…
Density-functional theory study of half-metallic heterostructures: interstitial Mn in Si
Hua Wu, Peter Kratzer, Matthias Scheffler
Using density-functional theory within the generalized gradient approximation, we show that Si-based heterostructures with 1/4 layer -doping of {\em interstitial} Mn (Mn$_{\math…
Trapping of Rb atoms by ac electric fields
Sophie Schlunk, Adela Marian, Peter Geng +3
We demonstrate trapping of an ultracold gas of neutral atoms in a macroscopic ac electric trap. Three-dimensional confinement is obtained by switching between two saddle-point conf…