Search results for "iTED"
showing 10 items of 2408 documents
Full configuration interaction calculation of singlet excited states of Be3
2004
The full configuration interaction (FCI) study of the singlets vertical spectrum of the neutral beryllium trimer has been performed using atomic natural orbitals [3s2p1d] basis set. The FCI triangular equilibrium structure of the ground state has been used to calculate the FCI vertical excitation energies up to 4.8 eV. The FCI vertical ionization potential for the same geometry and basis set amounts to 7.6292 eV. The FCI dipole and quadrupole transition moments from the ground state are reported as well. The FCI electric quadrupole moment of the X (3)A(1) (') ground state has been also calculated with the same basis set (Theta(zz)=-2.6461 a.u., Theta(xx)=Theta(yy)=-1/2Theta(zz)). Twelve of …
A Theoretical Study of the Low-Lying Excited States of trans- and cis-Urocanic Acid
1999
A multiconfigurational second-order perturbation theory (CASPT2) study of the lowest lying states in the gas-phase electronic spectra of trans- and cis-urocanic acid is presented. Geometries of both isomers have been optimized at the MP2/6-31G(d) and π-CASSCF/ANO-L(4s3p1d,2s) levels of theory. The geometries are found to differ considerably between the two levels. The vertical and 0−0 excitation spectra were calculated for each isomer. Both singlet and triplet states are described for each, including the lowest lying ππ* excitations and the nOπ* excitations. Remarkably, in the trans spectrum, it is found that the nOπ* state has a higher vertical excitation energy than the lowest ππ* (5.12 v…
Ab initio study of the C60+Na system
2004
Abstract In this work we present the first CAS-CI calculation of the potential-electronic curves for the lowest states of the C 60 +Na system using a set of local orbitals. These orbitals permit to select a small active space describing the ionic interaction between the C 60 and the Na atom. A binding energy of about 3 eV has been found, a value substantially larger than previous theoretical results.
Imaging of LED-excited autofluorescence photobleaching rates for skin diagnostics
2019
The aim of this study is to develop a novel non-invasive approach for skin cancer (melanoma, basal cell and squamous cell carcinomas) diagnostics by mapping the AF intensity decrease (photo-bleaching) rates under continuous 405 nm LED excitation. For parametric mapping of skin AF intensity decrease rates a sequence of filtered AF imaging under 405 nm LED excitation for 20 seconds at a power density of ~7 mW/cm2 with a frame rate 0.5 fps was recorded and analyzed by cloud-based prototype device. Several clinical cases and potential future applications of the proposed autofluorescence photobleaching rate imaging technique are discussed.
Observation of an Excited $B^{\pm}_c$ Meson State with the ATLAS Detector
2014
A search for excited states of the B±c meson is performed using 4.9 fb-1 of 7 TeV and 19.2 fb-1 of 8 TeV pp collision data collected by the ATLAS experiment at the LHC. A new state is observed through its hadronic transition to the ground state, with the latter detected in the decay B±c→J/ψπ±. The state appears in the m(Bc±π+π-)-m(Bc±)-2m(π±) mass difference distribution with a significance of 5.2 standard deviations. The mass of the observed state is 6842±4±5 MeV, where the first error is statistical and the second is systematic. The mass and decay of this state are consistent with expectations for the second S-wave state of the B±c meson, B±c(2S).
Ex-ante and ex-post measurement of equality of opportunity in health: a normative decomposition.
2011
This paper proposes and discusses two different approaches to the definition of inequality in health: the ex-ante and the ex-post approach. It proposes strategies for measuring inequality of opportunity in health based on the path-independent Atkinson equality index. The proposed methodology is illustrated using data from the British Household Panel Survey; the results suggest that in the period 2000–2005, at least one-third of the observed health equalities in the UK were equalities of opportunity.
Obesity and Outcomes in COVID-19: When an Epidemic and Pandemic Collide.
2020
Obesity has reached epidemic proportions in the United States and in much of the westernized world, contributing to considerable morbidity. Several of these obesity-related morbidities are associated with greater risk for death with coronavirus disease 2019 (COVID-19). Severe acute respiratory syndrome coronavirus 2 penetrates human cells through direct binding with angiotensin-converting enzyme 2 receptors on the cell surface. Angiotensin-converting enzyme 2 expression in adipose tissue is higher than that in lung tissue, which means that adipose tissue may be vulnerable to COVID-19 infection. Obese patients also have worse outcomes with COVID-19 infection, including respiratory failure, n…
Lowest triplet excited states of a novel heteroleptic iridium(III) complex and their role in the emission colour
2009
Abstract The [Ir(ppy-F 2 ) 2 Me 4 phen] +1 complex, where ppy-F 2 is 2-(2′,4′-fluorophenyl)pyridine and Me 4 phen is 3,4,7,8-tetramethyl-1,10-phenanthroline, has been theoretically investigated by means of DFT calculations. The molecular and electronic properties calculated for [Ir(ppy-F 2 ) 2 Me 4 phen] +1 are compared with those obtained for the simpler [Ir(ppy)(bpy)] +1 complex. The introduction of fluorine substituents in the ppy ligands and the use of phenanthroline instead of 2,2′-bipyridine as the diimine ligand increase the HOMO–LUMO energy gap and blue-shift the emission colour. The phenanthroline ligand causes the appearance of two nearly-degenerate LUMO orbitals of different symm…
Spectral Structures in Econometrics: Modern Techniques in Wavelet Analysis and Band Limited Estimation
2007
This thesis presents a number of innovative techniques that can be used in the analysis of econometric data sequences in which the underlying components can be identified by their spectral signatures. To present these techniques intelligibly requires the preparatory expositions of Fourier analysis and of the theory of linear filtering that are presented in Chapters 2 and 3. Amongst the techniques for extracting components from short non stationary sequences that are described in Chapter 3 is a variant of the Hodrick--Prescott filter with a smoothing parameter that varies locally. This enables us to extract from the data trends that incorporate a number of structural breaks. The inadequacy o…
Non-Dyadic Wavelet Analysis
2006
The conventional dyadic multiresolution analysis constructs a succession of frequency intervals in the form of $(\pi/2^j, \pi/2^{j-1});j = 1, 2, \ldots, n$ of which the bandwidths are halved repeatedly in the descent from high frequencies to low frequencies. Whereas this scheme provides an excellent framework for encoding and transmitting signals with a high degree of data compression, it is less appropriate to the purposes of statistical data analysis. This paper describes a non-dyadic mixed-radix wavelet analysis which allows the wave bands to be defined more flexibly than in the case of a conventional dyadic analysis. The wavelets that form the basis vectors for the wave bands are derive…