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
37 papers · 1 filter
Loading Stark-decelerated molecules into electrostatic quadrupole traps
Joop J. Gilijamse, Steven Hoekstra, Nicolas Vanhaecke +2
Beams of neutral polar molecules in a low-field seeking quantum state can be slowed down using a Stark decelerator, and can subsequently be loaded and confined in electrostatic qua…
An analytic model of the stereodynamics of rotationally inelastic molecular collisions
Mikhail Lemeshko, Bretislav Friedrich
We develop an analytic model of vector correlations in rotationally inelastic atom-diatom collisions and test it against the much examined Ar--NO () system. Based on…
Deceleration of neutral molecules in macroscopic traveling traps
Andreas Osterwalder, Samuel A. Meek, Georg Hammer +2
A new type of decelerator is presented where polar neutral molecules are guided and decelerated using the principle of traveling electric potential wells, such that molecules are c…
Is there a physical meaning of the natural orbitals? Analysis of exactly solvable models
N. Helbig, I. V. Tokatly, A. Rubio
We investigate the suitability of natural orbitals as a basis for describing many-body excitations. We analyze to which extend the natural orbitals describe both bound as well as i…
Partial dissociation of water on FeO(001): adsorbate induced charge and orbital order
Narasimham Mulakaluri, Rossitza Pentcheva, Maria Wieland +2
The interaction of water with FeO(001) is studied by density functional theory (DFT) calculations including an on-site Coulomb term. For isolated molecules dissociative ads…
Signatures of nonadiabatic O2 dissociation at Al(111): First-principles fewest-switches study
Christian Carbogno, Joerg Behler, Karsten Reuter +1
Recently, spin selection rules have been invoked to explain the discrepancy between measured and calculated adsorption probabilities of molecular oxygen reacting with Al(111). In t…
The Structure of Rh in the Gas Phase
D. J. Harding, T. R. Walsh, S. M. Hamilton +6
The geometric structure of the Rh cation is investigated using a combination of far-infrared multiple photon dissociation spectroscopy and density functional theory (DFT) cal…
Preparation and photoemission investigation of bulk-like a-Mn films on W(110)
Yu. S. Dedkov, E. N. Voloshina, M. Richter
We report the successful stabilization of a thick bulk-like, distorted -Mn film with (110) orientation on a W(110) substrate. The observed overstructure for the Mn…
First-Principles Approach to Heat and Mass Transfer Effects in Model Catalyst Studies
Sebastian Matera, Karsten Reuter
We assess heat and mass transfer limitations in in situ studies of model catalysts with a first-principles based multiscale modeling approach that integrates a detailed description…
Azobenzene at Coinage Metal Surfaces: The Role of Dispersive van der Waals Interactions
Erik McNellis, Jorg Meyer, Karsten Reuter
We use different semi-empirical dispersion correction schemes to assess the role of long-range van der Waals interactions in the adsorption of the prototypical molecular switch azo…
Exact Kohn-Sham potential of strongly correlated finite systems
N. Helbig, I. V. Tokatly, A. Rubio
The dissociation of molecules, even the most simple hydrogen molecule, cannot be described accurately within density functional theory because none of the currently available funct…
Coupled cluster benchmarks of water monomers and dimers extracted from DFT liquid water: the importance of monomer deformations
Biswajit Santra, Angelos Michaelides, Matthias Scheffler
To understand the performance of popular density-functional theory (DFT) exchange-correlation (xc) functionals in simulations of liquid water, water monomers and dimers were extrac…
Oxygen adatoms at SrTiO3(001): A density-functional theory study
Hannes Guhl, Wolfram Miller, Karten Reuter
We present a density-functional theory study addressing the energetics and electronic structure properties of isolated oxygen adatoms at the SrTiO3(001) surface. Together with a su…
Induced magnetism of carbon atoms at the graphene/Ni(111) interface
M. Weser, Y. Rehder, Yu. S. Dedkov +5
We report an element-specific investigation of electronic and magnetic properties of the graphene/Ni(111) system. Using magnetic circular dichroism, the occurrence of an induced ma…
Controlling polarization at insulating surfaces: quasiparticle calculations for molecules adsorbed on insulator films
Christoph Freysoldt, Patrick Rinke, Matthias Scheffler
By means of quasiparticle-energy calculations in the G0W0 approach, we show for the prototypical insulator/semiconductor system NaCl/Ge(001) that polarization effects at the interf…
Manipulating the motion of large neutral molecules
Jochen Küpper, Frank Filsinger, Gerard Meijer
Large molecules have complex potential-energy surfaces with many local minima. They exhibit multiple stereo-isomers, even at very low temperatures. In this paper we discuss the dif…
Femtosecond laser pulse shaping for enhanced ionization
A. Castro, E. Rasanen, A. Rubio +1
We demonstrate how the shape of femtosecond laser pulses can be tailored in order to obtain maximal ionization of atoms or molecules. For that purpose, we have overlayed a direct-o…
Dynamics of biomembranes with active multiple-state inclusions
Hsuan-Yi Chen, Alexander S. Mikhailov
Nonequilibrium dynamics of biomembranes with active inclusions is considered. The inclusions represent protein molecules which perform cyclic internal conformational motions driven…
A model analysis of rotationally inelastic Ar + HO scattering in an electric field
Mikhail Lemeshko, Bretislav Friedrich
We develop an analytic model of thermal state-to-state rotationally inelastic collisions of asymmetric-top molecules with closed-shell atoms in electric fields, and apply it to the…
Overhauser's spin-density wave in exact-exchange spin density functional theory
S. Kurth, F. G. Eich
The spin density wave (SDW) state of the uniform electron gas is investigated in the exact exchange approximation of noncollinear spin density functional theory (DFT). Unlike in Ha…
Laser-induced 3D alignment and orientation of quantum-state-selected molecules
Iftach Nevo, Lotte Holmegaard, Jens H. Nielsen +5
A strong inhomogeneous static electric field is used to spatially disperse a rotationally cold supersonic beam of 2,6-difluoroiodobenzene molecules according to their rotational qu…
Slow Molecules Produced by Photodissociation
Bum Suk Zhao, So Eun Shin, Sung Tai Park +2
A simple method to control molecular translation with a chemical reaction is demonstrated. Slow NO molecules have been produced by partially canceling the molecular beam velocity o…
Rotational and rotationless states of weakly-bound molecules
Mikhail Lemeshko, Bretislav Friedrich
By making use of the quantization rule of Raab and Friedrich [P. Raab and H. Friedrich, Phys. Rev. A 78, 022707 (2008)], we derive simple and accurate formulae for the number of ro…
Probing weakly-bound molecules with nonresonant light
Mikhail Lemeshko, Bretislav Friedrich
We show that weakly-bound molecules can be probed by "shaking" in a pulsed nonresonant laser field. The field introduces a centrifugal term which expels the highest vibrational lev…