Search results for "Spectra"
showing 10 items of 3542 documents
Inner-shell excitation spectroscopy of closo-carboranes
1997
Oscillator strength spectra in the region of B 1s and C 1s excitation of three isomeric carborane cage compounds [closo-1,2-orthocarborane, closo-1,7-metacarborane, closo-1,12-paracarborane (C2B10H...
Computational study of linear carbon chains on gold and silver surfaces
2012
Abstract Density-functional-theory calculations were carried out for hydrogen capped linear carbon chains, polyynes and cumulenes, adsorbed dissociatively on the (1 1 1) and (2 1 1) surfaces of gold and silver. In the studied adsorption reactions, carbon–hydrogen bonds are broken and covalent carbon–metal bonds are created. The adsorption of cumulenes is highly endothermic, whereas the adsorption of polyynes is near thermoneutral. Also, the hydrogenation of adsorbed polyynyl radicals (·C n H) into adsorbed cumulene carbenes (:C n H 2 ) was investigated, which was found to be exothermic on both metals. Vibrational calculations were conducted on the adsorption systems, and the results were co…
Fuzzy portfolio optimization under downside risk measures
2007
This paper presents two fuzzy portfolio selection models where the objective is to minimize the downside risk constrained by a given expected return. We assume that the rates of returns on securities are approximated as LR-fuzzy numbers of the same shape, and that the expected return and risk are evaluated by interval-valued means. We establish the relationship between those mean-interval definitions for a given fuzzy portfolio by using suitable ordering relations. Finally, we formulate the portfolio selection problem as a linear program when the returns on the assets are of trapezoidal form.
Optical design improvement for noncontact skin cancer diagnostic device
2018
Multispectral diffuse reflectance imaging and autofluorescence photo-bleaching imaging are methods that have been investigated for use in skin disorder diagnostics. In response to the ever-increasing incidence of skin cancer in light skinned populations a new device has been designed incorporating both of these methods. The aim of the study was to create a device that is most efficient in terms of hardware and software parameters for the screening of malignant and benign skin lesions. A set of 525 nm, 630 nm and 980 nm LEDs were used to illuminate the skin area at three wavelengths [1] and a set of 405 nm LEDs were used to induce the skin autofluorescence [2]. For a more homogenous illumina…
Light-component spectrum of the primary cosmic rays in the multi-TeV region measured by the ARGO-YBJ experiment
2012
The ARGO-YBJ experiment detects extensive air showers in a wide energy range by means of a full-coverage detector which is in stable data taking in its full configuration since November 2007 at the YBJ International Cosmic Ray Observatory (4300 m a.s.l., Tibet, People's Republic of China). In this paper the measurement of the light-component spectrum of primary cosmic rays in the energy region $(5\textdiv{}200)\text{ }\text{ }\mathrm{TeV}$ is reported. The method exploited to analyze the experimental data is based on a Bayesian procedure. The measured intensities of the light component are consistent with the recent CREAM results and higher than that obtained adding the proton and helium sp…
Quantum mechanics-molecular dynamics approach to the interpretation of x-ray absorption spectra.
2009
The quantum mechanics-molecular dynamics approach to the simulation of configuration-averaged EXAFS spectra is proposed, and its application is discussed for the example of the Ti K-edge EXAFS spectrum in cubic perovskite SrTiO(3). Proper use of ab initio quantum mechanics allows a number of empirical parameters, used in the molecular dynamics simulation, to be reduced, whereas the molecular dynamics allows us to account for temperature effects. All together, the approach provides a way of accounting for static and dynamic disorder in EXAFS signals from the coordination shells above the first one, where many-atom (multiple-scattering) effects are often important.
Interpretation of the Co K-edge EXAFS in LaCoO3 using molecular dynamics simulations
2011
Abstract Temperature dependent (180–400 K) Co K-edge EXAFS spectra from perovskite-type rhombohedral ( R 3 ¯ c ) LaCoO 3 have been successfully interpreted using a combination of classical NVT molecular dynamics (MD) and ab initio multiple-scattering (MS) theory. The method allowed us to account entirely for thermal disorder and to interpret reliably the contribution from the coordination shells beyond the first one into the total EXAFS spectrum taking into account many-body effects. The best agreement between experimental and configuration-averaged EXAFS spectra was obtained for pure ionic La 3+ and partially ionic Co 1.35+ and O 1.45− charges indicating the mixed ionic-covalent character …
Transient and near‐edge absorption in YVO 4 crystals
2007
The process of near-edge absorption annealing in air was studied up to 1500C in YVO4. In this annealing process, two stages with activation energies of 0.16 eV and 0.38 eV were obtained. (Should combine to make this one paragraph)In addition to the annealing study, the transient absorption induced by pulsed electron beam excitation (270 keV, 8 ns) was completed on a set of YVO4 samples with different near-edge absorption levels in the spectral region 3.2-3.5 eV. The spectral range from ∼1.25 eV up to 3.0 eV is covered by strong transient absorption. Transient absorption spectra show at least three broad overlapping bands (∼1.3 eV, ∼2.0 eV and ∼3.0 eV). The 3 eV peak position is close to the…
Extrapolation of water and formaldehyde harmonic and anharmonic frequencies to the B3LYP/CBS limit using polarization consistent basis sets
2010
The harmonic and anharmonic frequencies of fundamental vibrations in formaldehyde and water were successfully estimated using the B3LYP Kohn-Sham limit. The results obtained with polarization- and correlation-consistent basis sets were fitted with a two-parameter formula. Anharmonic corrections were obtained by a second order perturbation treatment (PT2). We compared the performance of the PT2 scheme on the two title molecules using SCF, MP2 and DFT (BLYP, B3LYP, PBE and B3PW91 functionals) methods combined with polarization consistent pc-n (n = 0, 1, 2, 3, 4) basis sets, Dunning’s basis sets (aug)-cc-pVXZ where X = D, T, Q, 5, 6 and Pople’s basis sets up to 6-311++G(3df,2pd). The influence…
Analysis of Vibrational Circular Dichroism Spectra of Peptides
2020
Vibrational circular dichroism (VCD) is one of the major spectroscopic tools to study peptides. Nevertheless, a full understanding of what determines the signs and intensities of VCD bands of these compounds in the amide I and amide II spectral regions is still far from complete. In the present work, we study the origin of these VCD signals using the general coupled oscillator (GCO) analysis, a novel approach that has recently been developed. We apply this approach to the ForValNHMe model peptide in both α-helix and β-sheet configurations. We show that the intense VCD signals observed in the amide I and amide II spectral regions essentially have the same underlying mechanism, namely, the th…