Search results for " CLUSTER"
showing 10 items of 2162 documents
Analytic evaluation of Raman intensities in coupled-cluster theory
2007
We present the first implementation for the analytic calculation of polarizability derivatives using coupled-cluster theory. These derivatives are related to the intensity of bands seen in Raman spectroscopy, and are therefore important quantities that can also be measured experimentally. The required theory of analytic third derivatives is discussed and also connected to response theory to allow the calculation of frequency-dependent quantities. This work includes the use of a string-based general coupled-cluster/configuration-interaction program which makes the calculation of Raman intensities for arbitrary coupled-cluster or configuration-interaction methods up to the full configuration-…
Molecular polarizability of Scn, Cn and endohedral Scn@Cm clusters
2002
The interacting induced dipoles polarization model implemented in the program POLAR is used for the calculation of the molecular dipole-dipole polarizability . The method is tested with Sc1-Sc7, Sc12, Sc17, Sc74, C, C12, C60, C70, C82-fullerene, Sc@C60, Sc@C82, Sc2@C82, Sc3@C82, C1-C6, C10, C13, C16, C19, C22, C24, C42, C54, C84 and C96-graphite clusters. The polarizability is an important quantity for the identification of clusters with different numbers of atoms and even for the separation of isomers. The results for the polarizability are of the same order of magnitude as reference calculations performed with another program based on the same formulation. The bulk limit for the polarizab…
Foto2Events: From Photos to Event Discovery and Linking in Online Social Networks
2014
International audience; — Online social networking has become the predominant activity in the digital world thanks to multimedia data (mainly photos) sharing (e.g., photos now represent 93% of the top posts on Facebook). Discovering events where users are involved using their own posts and those shared by their friends would be of great importance. In this paper, we address this issue by providing an original approach able to detect, enrich and also link user's events using photos shared within his online social networks. Using metadata, our approach provides a multi-dimensional gathering of similar photos using their temporal, geographical, and social facets. To validate our approach, we i…
Density-Functional Calculations of Auger and X-Ray Photoemission Shifts for Metallic Elements
1982
ΔSCF density-functional calculations are reported for Auger, and core level binding energy shifts in sp-bonded metals. The basic model, atom-in-jellium-vacancy, gives good agreement with experiment, especially in the Auger case. The chemical and relaxation contributions to the shifts are discussed. The shifts are calculated also by using the thermochemical model and the results obtained are in agreement with experimental data. The applicability of the "excited-atom" approach to the Auger energy shifts is found restricted.
Middle Triassic conodont apparatus architecture revealed by synchrotron X-ray microtomography
2018
Abstract The composition of conodont apparatuses is crucial for understanding the feeding mechanisms of these early vertebrates. However, the multielement apparatus reconstructions of most species remain equivocal because they have been inferred from loose element collections, guided by knowledge from rare articulated ‘bedding plane assemblages’ and fused clusters, often from distantly related taxa. Even these natural assemblages can be difficult to interpret because the component elements can be closely juxtaposed or embedded in matrix, making it hard to discern the morphology of each element and their relative positions within the architecture of the feeding apparatus. Here we report five…
Discovery of a new accreting millisecond X-ray pulsar in the globular cluster NGC 2808
2016
We report on the discovery of coherent pulsations at a period of 2.9 ms from the X-ray transient MAXI J0911-655 in the globular cluster NGC 2808. We observed X-ray pulsations at a frequency of $\sim339.97$ Hz in three different observations of the source performed with XMM-Newton and NuSTAR during the source outburst. This newly discovered accreting millisecond pulsar is part of an ultra-compact binary system characterised by an orbital period of $44.3$ minutes and a projected semi-major axis of $\sim17.6$ lt-ms. Based on the mass function we estimate a minimum companion mass of 0.024 M$_{\odot}$, which assumes a neutron star mass of 1.4 M$_{\odot}$ and a maximum inclination angle of $75^{\…
Acoustic vibrations of metal nanoparticles: high order radial mode detection
2004
The vibrational radial modes of silver nanospheres embedded in a glass matrix are investigated using a high sensitivity femtosecond pump-probe technique. The results yield evidence for coherent launching of the fundamental and higher order radial modes in agreement with a sphere dilation mediated excitation model. The results are consistent with low-frequency Raman scattering experiments.
Physicochemical Investigation of the Solubilization of Ytterbium Nitrate in AOT Reverse Micelles and Liquid Crystals
2006
A wide investigation of the solubilization of the water-soluble salt Yb(NO3)(3) in sodium bis(2-ethylhexyl)sulfosuccinate (AOT) reverse micelles and AOT liquid crystals has been carried out. After saturation of water/AOT/organic solvent w/o microemulsions with pure Yb(NO3)(3), the Yb(NO3)(3)/AOT composites were prepared by complete evaporation under vacuum of the volatile components (water and organic solvent) of the salt-containing microemulsions. It was observed that these composites can be totally dissolved in pure n-heptane or CCl4, allowing the solubilization of a noticeable amount of Yb(NO3)(3) in quite dry apolar media. By UV-vis-NIR, FT-IR, and H-1 NMR spectroscopies, some informati…
Electron and photon energy calibration with the ATLAS detector using 2015-2016 LHC proton-proton collision data
2019
Artículo realizado por muchos autores. Solo se referencian el que aparece en primer lugar, el nombre del grupo de colaboración y los autores que firman como pertenecientes a la UAM
Internally Contracted Multireference Coupled Cluster Calculations with a Spin-Free Dirac-Coulomb Hamiltonian: Application to the Monoxides of Titaniu…
2017
We combine internally contracted multireference coupled cluster theory with a four-component treatment of scalar-relativistic effects based on the spin-free Dirac–Coulomb Hamiltonian. This strategy allows for a rigorous treatment of static and dynamic correlation as well as scalar-relativistic effects, which makes it viable to describe molecules containing heavy transition elements. The use of a spin-free formalism limits the impact of the four-component treatment on the computational cost to the non-rate-determining steps of the calculations. We apply the newly developed method to the lowest singlet and triplet states of the monoxides of titanium, zirconium, and hafnium and show how the in…