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Rotationally induced mixing with subsequent dredge-up of nucleosynthesized material is discussed as a second parameter of the horizontal branch morphology in globular clusters. CNO abundances have been proposed as tracers of the dredge up…
By means of density functional theory we have undertaken a structural, electronic and magnetic survey of the adsorption of the Fe_xPt_y(x,y=<4) clusters on MgO (001) surface under the generalized gradient approximation. We have tested…
The pseudorapidity density distributions of charged particles and the transverse momentum spectra of identified particles in proton-proton (pp) collisions at the center-of-mass energies ranging from $\sqrt{s}=200$ GeV to 13 TeV have been…
Langmuir and Langmuir-Blodgett (LB) films of nonamphiphilic 2-(4-Biphenylyl)-5 phenyl-1,3,4- oxadiazole (abbreviated as PBD) mixed with stearic acid (SA) as well as also with the inert polymer matrix poly(methyl methacrylate) (PMMA) have…
The polymer (PBDTTT-c) p-doped with the molecular dopant (Mo(tfd-COCF3)3) exhibits a decline in transport properties at high doping concentrations, which limits the performance attainable through organic semiconductor doping. Scanning…
We present two recent applications of lattice-gas modeling techniques to electrochemical adsorption on catalytically active metal substrates: urea on Pt(100) and (bi)sulfate on Rh(111). Both involve the specific adsorption of small…
We present the first successful application of the coupled cluster approach to simulate the X-ray absorption (XA) spectrum of liquid water. The system size limitations of standard coupled cluster theory are overcome by employing a newly…
In protoplanetary disks, micron-sized dust grains coagulate to form highly porous dust aggregates. Because the optical properties of these aggregates are not completely understood, it is important to investigate how porous dust aggregates…
Generating energy functions for heterogeneous systems suitable for quantitative and predictive atomistic simulations is a challenging undertaking. The present work combines a cluster-based approach with electronic structure calculations at…
Clusters of para-hydrogen (pH2) have been predicted to exhibit superfluid behavior, but direct observation of this phenomenon has been elusive. Combining experiments and theoretical simulations, we have determined the size evolution of the…
The sample of nearby LIRGs and ULIRGs for which dense molecular gas tracers have been measured is building up, allowing for the study of the physical and chemical properties of the gas in the variety of objects in which the most intense…
A sequence of photoluminescence spectroscopy based methods are used to rigorously identify and study all the main spectral features (more than thirty emission lines) of site controlled InGaAs/AlGaAs quantum dots (QDs) grown along [111]B in…
The adsorption of carbon-conjugated molecules represents an established route to tune the electronic and optical properties of transition metal dichalcogenide (TMDC) monolayers. Here, we demonstrate from first principles that such a…
The study of the Quark-Gluon Plasma created in ultrarelativistic heavy-ion collisions at the CERN-LHC is complemented by reference measurements in proton-lead (p--Pb) and proton-proton (pp) collisions, where the effects of multiple-parton…
We present a neutron spectroscopy based method to study quantitatively the partial miscibility and phase behaviour of an organic photovoltaic active layer made of conjugated polymer:small molecule blends, presently illustrated with the…
N-heterotriangulenes (N-HTAs) represent a class of functional molecules with high potential for optoelectronic materials, for example as electron donating compounds in donor/acceptor (D/A) systems. The capability of two different N-HTAs,…
NO molecules adsorbed on a Pt(111) surface from dipping in an acidic nitrite solution are studied by near edge X-ray absorption fine structure spectroscopy (NEXAFS), X-ray photoelectron spectroscopy (XPS), low energy electron diffraction…
We employ force-field molecular dynamics simulations to investigate the kinetics of nucleation to new liquid or solid phases in a dense gas of particles, seeded with ions. We use precise atomic pair interactions, with physically correct…
It is shown that de-confinement can be achieved in high multiplicity non jet $\bar{p}$p collisions at $\sqrt{s}$= 1.8 TeV Fermi National Accelerator Laboratory(FNAL- E735) experiment. Previously the evidence for de-confinement was the…
The interaction of the strong electron-acceptor tetracyanoethylene (TCNE) with the Cu(100) surface has been studied with scanning tunneling microscopy experiments and first-principles density functional theory calculations. We compare two…