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most citedFast and Accurate Modeling of Molecular Atomization Energies with Machine Learning

2.4k citations

Showing 2010Show all

48 papers · 1 filter

cond-mat.mes-hall2010★ 97 cited

Assessment of Dressed Time-Dependent Density-Functional Theory for the Low-Lying Valence States of 28 Organic Chromophores

Miquel Huix-Rotllant, Andrei Ipatov, Angel Rubio +1

Almost all time-dependent density-functional theory (TDDFT) calculations of excited states make use of the adiabatic approximation, which implies a frequency-independent exchange-c…

physics.optics2010★ 142 cited

Magneto-electric point scattering theory for metamaterial scatterers

I. Sersic, C. Tuambilangana, T. Kampfrath +1

We present a new, fully analytical point scattering model which can be applied to arbitrary anisotropic magneto-electric dipole scatterers, including split ring resonators (SRRs),…

cond-mat.mtrl-sci2010★ 187 cited

To wet or not to wet? Dispersion forces tip the balance for water-ice on metals

Javier Carrasco, Biswajit Santra, Jiří Klimeš +1

Despite widespread discussion, the role of van der Waals dispersion forces in wetting remains unclear. Here we show that non-local correlations contribute substantially to the wate…

cond-mat.mtrl-sci2010★ 126 cited

Magnetism in C or N-doped MgO and ZnO: density-functional study of impurity pairs

Hua Wu, Alessandro Stroppa, Sung Sakong +3

It is shown that substitution of C or N for O recently proposed as a way to create ferromagnetism in otherwise nonmagnetic oxide insulators is curtailed by formation of impurity pa…

physics.atom-ph2010★ 15 cited

Driving rotational transitions in molecules on a chip

Gabriele Santambrogio, Samuel A. Meek, Mark J. Abel +2

Polar molecules in selected quantum states can be guided, decelerated, and trapped using electric fields created by microstructured electrodes on a chip. Here we explore how transi…

cond-mat.str-el2010★ 246 cited

Ultrafast changes in lattice symmetry probed by coherent phonons

Simon Wall, Daniel Wegkamp, Laura Foglia +4

The electronic and structural properties of a material are strongly determined by its symmetry. Changing the symmetry via a photoinduced phase transition offers new ways to manipul…

cond-mat.supr-con2010★ 122 cited

Momentum-Resolved Ultrafast Electron Dynamics in Superconducting Bi2Sr2CaCu2O8+delta

R. Cortes, L. Rettig, Y. Yoshida +3

The non-equilibrium state of the high-Tc superconductor Bi2Sr2CaCu2O8+delta and its ultrafast dynamics have been investigated by femtosecond time- and angle-resolved photoemission…

cond-mat.other2010★ 229 cited

Beyond the Random Phase Approximation for the Electron Correlation Energy: The Importance of Single Excitations

Xinguo Ren, Patrick Rinke, Alexandre Tkatchenko +1

The random phase approximation (RPA) for the electron correlation energy, combined with the exact-exchange energy, represents the state-of-the-art exchange-correlation functional w…

physics.chem-ph2010★ 39 cited

Multiple packets of neutral molecules revolving for over a mile

Peter C. Zieger, Sebastiaan Y. T. van de Meerakker, Cynthia E. Heiner +3

The level of control that one has over neutral molecules in beams dictates their possible applications. Here we experimentally demonstrate that state-selected, neutral molecules ca…

cond-mat.mtrl-sci2010★ 3 cited

Spatial corrugation and bonding of single layer graphene on Rh(111)

M. Fonin, M. Sicot, O. Zander +6

Topographic scanning tunneling microscopy (STM) images of epitaxial single layer graphene on the Rh(111) surface reveal that extended single crystalline graphene domains are produc…

physics.atm-clus2010★ 81 cited

Catching proteins in liquid helium droplets

Frauke Bierau, Peter Kupser, Gerard Meijer +1

An experimental approach is presented that allows for the incorporation of large mass/charge selected ions in liquid helium droplets. It is demonstrated that droplets can be effici…

physics.chem-ph2010★ 80 cited

State- and conformer-selected beams of aligned and oriented molecules for ultrafast diffraction studies

Frank Filsinger, Gerard Meijer, Henrik Stapelfeldt +2

The manipulation of the motion of neutral molecules with electric or magnetic fields has seen tremendous progress over the last decade. Recently, these techniques have been extende…

cond-mat.mtrl-sci2010★ 202 cited

Electronic and magnetic properties of the graphene-ferromagnet interface

Yu. S. Dedkov, M. Fonin

The article presents the work on the investigation of the surface structure as well as electronic and magnetic properties of graphene layer on a lattice matched surface of a ferrom…

cond-mat.mes-hall2010★ 645 cited

Giant Faraday rotation in single- and multilayer graphene

Iris Crassee, Julien Levallois, Andrew L. Walter +6

Optical Faraday rotation is one of the most direct and practically important manifestations of magnetically broken time-reversal symmetry. The rotation angle is proportional to the…

physics.chem-ph2010★ 81 cited

Ionization of oriented carbonyl-sulfide molecules by intense circularly polarized laser pulses

Darko Dimitrovski, Mahmoud Abu-samha, Lars Bojer Madsen +7

We present combined experimental and theoretical results on strong-field ionization of oriented carbonyl-sulphide molecules by circularly-polarized laser pulses. The obtained molec…

physics.chem-ph2010★ 70 cited

Ionization of 1D and 3D oriented asymmetric top molecules by intense circularly polarized femtosecond laser pulses

Jonas L. Hansen, Lotte Holmegaard, Line Kalhøj +9

We present a combined experimental and theoretical study on strong-field ionization of a three-dimensionally oriented asymmetric top molecule, benzonitrile (CHN), by circul…

physics.chem-ph2010★ 25 cited

Microwave Lens for Polar Molecules

Hitoshi Odashima, Simon Merz, Katsunari Enomoto +2

We here report on the implementation of a microwave lens for neutral polar molecules suitable to focus molecules both in low-field-seeking and in high-field-seeking states. By usin…

physics.atm-clus2010★ 38 cited

Single photon double ionization of the helium dimer

T. Havermeier, T. Jahnke, K. Kreidi +16

We show that a single photon can ionize the two helium atoms of the helium dimer in a distance up to 10 °A. The energy sharing among the electrons, the angular distributions of the…

physics.atm-clus2010★ 121 cited

Interatomic Coulombic Decay following Photoionization of the Helium Dimer: Observation of Vibrational Structure

T. Havermeier, T. Jahnke, K. Kreidi +15

Using synchrotron radiation we simultaneously ionize and excite one helium atom of a helium dimer (He_2) in a shakeup process. The populated states of the dimer ion (i.e. He^[*+](n…

cond-mat.mes-hall2010★ 39 cited

Plasmon excitations on a single-wall carbon nanotube by external charges: two-dimensional, two-fluid hydrodynamic model

D. J. Mowbray, S. Segui, J. Gervasoni +2

We present a quantization of the hydrodynamic model to describe the excitation of plasmons in a single-walled carbon nanotube by a fast point charge moving near its surface at an a…

q-bio.BM2010★ 38 cited

Nonlinearity of Mechanochemical Motions in Motor Proteins

Yuichi Togashi, Toshio Yanagida, Alexander S. Mikhailov

The assumption of linear response of protein molecules to thermal noise or structural perturbations, such as ligand binding or detachment, is broadly used in the studies of protein…

physics.atom-ph2010★ 51 cited

Low-energy inelastic collisions of OH radicals with He atoms and D molecules

Moritz Kirste, Ludwig Scharfenberg, Jacek Kłos +4

We present an experimental study on the rotational inelastic scattering of OH () radicals with He and D at collision energies between 100 and 500 cm$^{-1}…

physics.atom-ph2010★ 35 cited

Coherent reflection of He atom beams from rough surfaces at near-grazing incidence

Bum Suk Zhao, H. Christian Schewe, Gerard Meijer +1

We here report coherent reflection of thermal He atom beams from various microscopically rough surfaces at grazing incidence. For a sufficiently small normal component of the…

physics.atom-ph2010★ 15 cited

Emerging beam resonances in atom diffraction from a reflection grating

Bum Suk Zhao, Gerard Meijer, Wieland Schöllkopf

We report on the observation of emerging beam resonances, well known as Rayleigh-Wood anomalies and threshold resonances in photon and electron diffraction, respectively, in an ato…