Related papers: Spectroscopy of PTCDA attached to rare gas samples…
We present a new numerical scheme to study systems of non-convex, irregular, and punctured particles in an efficient manner. We employ this method to analyze regular packings of odd-shaped bodies, not only from a nanoparticle but also both…
The addition of small impurities, such as a single proton charge carrier, in noble gas clusters has recently been shown to have considerable effects on their geometries and stabilities. Here we report on a mass spectrometric study of…
This study examines the Raman scattering and charge transfer properties of molecules adsorbed on the surface of a tetrahedral Au$_{120}$ nanoparticle based on the time-dependent density functional tight-binding (TD-DFTB) method. We study…
We study the adsorption geometry of 3,4,9,10-perylene-tetracarboxylic-dianhydride (PTCDA) on Ag(111) and Cu(111) using X-ray standing waves. The element-specific analysis shows that the carbon core of the molecule adsorbs in a planar…
We report on self-assembly, clustering, and conformational phases of peptides on inorganic semiconductor surfaces. The peptide-covered surface fraction can differ by a factor of 25, depending mainly on surface and peptide polarity. Low…
Calculations are carried out for the scattering of heavy rare gas atoms with surfaces using a recently developed classical theory that can track particles trapped in the physisorption potential well and follow them until ultimate…
We discuss microscopic mechanisms of the violent dynamics following strong laser excitation of a metal cluster embedded in a rare gas matrix, taking as test case Na$_8$@Ar$_434$. This covers at least two aspects : first, it represents the…
The dihadron spectra in high energy $AA$ collisions are studied within the NLO pQCD parton model with jet quenching taken into account. The high $p_T$ dihadron spectra are found to be contributed not only by jet pairs close and tangential…
The dynamics of scattering on light nuclei is numerically expensive using standard methods. Fortunately, recent developments allow one to factor the relevant quantities for a given probe into a convolution of an $n$-body Transition Density…
We show that high-resolution laser spectroscopy can probe surface interactions of gas confined in nano-cavities of porous materials. We report on strong line broadening and unfamiliar lineshapes due to tight confinement, as well as signal…
Hydrogen segregation to vacancies in the surface and subsurface layers of (111) and (100) surfaces of Pd is studied in the density functional theory (DFT) approach. Adsorption energies and configurations of various clusters of H atoms at…
Lead-halide perovskite nanocrystals (PNCs) exhibit unique optoelectronic properties, many of which originate from a purported bright-triplet exciton fine-structure. A major impediment to measuring this fine-structure is inhomogeneous…
The broad use of organic semiconductors for optoelectronic applications relies on quantitative understanding and control of their spectroscopic properties. Of paramount importance are the transport gap - the difference between ionization…
Optical spectroscopy of atoms and molecules is a field where one usually operates very far from thermal equilibrium conditions. A prominent example is spectroscopy of thin vapors, where the pump irradiation leads to a non equilibrium…
The adsorption of iron phthalocyanine (FePc) on the passivated H/Si(111) surface is explored from first principles. We find that the organic molecule is predominantly physisorbed with a distance to the surface of $2.6 \pm 0.1$ Angstrom, but…
Back-to-back dihadron spectra in high-energy heavy-ion collisions are studied within the next-to-leading order (NLO) perturbative QCD parton model with jet quenching incorporated via modified jet fragmentation functions due to radiative…
We outline a method to measure the detailed chemical composition of extragalactic (unresolved) globular clusters (GCs) from echelle spectra of their integrated light. Our goal is to use this method to measure abundance patterns of GCs in…
The interaction of short laser pulses with small rare gas clusters is investigated by using a microscopic, semi-classical model with an explicit treatment of the inner-atomic dynamics. Field and collisional ionisation as well as…
We studied by means of computer simulations the low temperature properties of two-dimensional parahydrogen clusters comprising between 7 and 30 molecules. Computed energetics is in quantitative agreement with that reported in the only…
Low-energy deposition of neutral Pd_N clusters (N=2-7 and 13) on a MgO(001) surface F-center (FC) was studied by spin-density-functional molecular dynamics simulations. The incident clusters are steered by an attractive "funnel" created by…