Search results for " Correlation"
showing 10 items of 1380 documents
A theoretical study of the electronic spectrum of thiophene
1993
Abstract The electronic spectrum of thiophene has been studied using multiconfiguration second-order perturbation theory and extended ANO basis sets. The calculations comprise four singlet valence excited states and the 3s3p3rd Rydberg series. The lowest triplet states were included and some n-π* and n-σ* states. The results have been used to assign the experimental spectrum below 8.0 eV, with a maximum deviation of about 0.1 eV for vertical transition energies. The calculations place the 2 1A1 valence state at 5.33 eV, below the 1 1B2 valence state at 5.72 eV, and the most intense valence transitions at 6.69 eV (3 1A1) and 7.32 eV (4 1B2) with oscillator strengths 0.19 and 0.39, respective…
Evaluation of the effect of chance correlations on variable selection using Partial Least Squares -Discriminant Analysis
2013
Variable subset selection is often mandatory in high throughput metabolomics and proteomics. However, depending on the variable to sample ratio there is a significant susceptibility of variable selection towards chance correlations. The evaluation of the predictive capabilities of PLSDA models estimated by cross-validation after feature selection provides overly optimistic results if the selection is performed on the entire set and no external validation set is available. In this work, a simulation of the statistical null hypothesis is proposed to test whether the discrimination capability of a PLSDA model after variable selection estimated by cross-validation is statistically higher than t…
The European sovereign debt market: from integration to segmentation
2013
This paper investigates the impact of European Monetary Union (EMU) and of the recent financial and fiscal crisis on the integration of the European sovereign debt market using annual data 1992–2010. The panel regression dependent variable is time-varying market linkages computed from daily realised correlations between sovereign bond returns for 13 European economies and Germany. The results indicate that the elimination of currency risk following the implementation of EMU led to a fundamental and significant one-off increase in integration. The net impact of fiscal fundamentals was negligible up until 2009 as the markets seemed to be pricing in a potential bailout for member states in cri…
Influence of nerve of origin and tumor size of vestibular schwannoma on dynamic posturography findings.
2006
Condition 5-score (C5S) and vestibular ratio (VER) correlate, but condition-6-score (C6S) and mean overall balance score (MOBS) do not, with the size of an inferior vestibular nerve (IVN) vestibular schwannoma (VS). In IVN VS patients the visual system plays a major role in the maintenance of postural stability.To test whether the size of a superior vestibular nerve (SVN) or IVN VS, as measured on MRI scans, correlates with computerized dynamic platform posturography (CDPP) findings and whether CDPP findings could preoperatively predict the nerve of origin of the VS.This was a retrospective study. Seventy-five consecutive VS patients were evaluated. C5S, C6S, VER, and MOBS were evaluated. S…
Correlations between Reading Disabilities and Learning Disabilities
2015
The article is devoted to reveal correlations between reading disabilities and learning disabilities. These problems need to be explained and teachers need to have reasonable solutions. Number of school-children with learning disabilities is increasing and teacher is not able to find the best and most precise ways of diagnostics and treatment/intervention. Causes of learning disabilities are different: brain damage or distorted functioning of it; auditory or visual perception and operating problems; language acquisition or processing problems etc. Symptoms are mostly noticed in the main areas – reading, writing and mathematics. Reading disabilities are one of the most obvious and serious pr…
IMAGE PROCESSING IN POLLUTION VULNERABILITY ASSESSMENT OF SICILY AQUIFERS
2009
It is generally acknowledged that vulnerability mapping represents an essential tool for territory management. Intrinsic vulnerability can be generally described as “the susceptibility of the aquifer systems, in their different components and in different geometric and hydrodynamics situations, to swallow and diffuse, also mitigating the effects, a fluid or water-transported pollutant, in such a way to produce impact on the groundwater quality, in space and time”. Assessment procedures of vulnerability consider a number of parameters, the estimation of which is usually difficult and very often insufficient to correctly represent aquifer’s features. As aquifers are closely influenced by nume…
WWOX-related encephalopathies: delineation of the phenotypical spectrum and emerging genotype-phenotype correlation
2014
International audience; BACKGROUND:Homozygous mutations in WWOX were reported in eight individuals of two families with autosomal recessive spinocerebellar ataxia type 12 and in two siblings with infantile epileptic encephalopathy (IEE), including one who deceased prior to DNA sampling.METHODS:By combining array comparative genomic hybridisation, targeted Sanger sequencing and next generation sequencing, we identified five further patients from four families with IEE due to biallelic alterations of WWOX.RESULTS:We identified eight deleterious WWOX alleles consisting in four deletions, a four base-pair frameshifting deletion, one missense and two nonsense mutations. Genotype-phenotype correl…
Correction: “On-the-fly” coupled cluster path-integral molecular dynamics: impact of nuclear quantum effects on the protonated water dimer
2015
We present an accelerated ab initio path-integral molecular dynamics technique, where the interatomic forces are calculated “on-the-fly” by accurate coupled cluster electronic structure calculations. In this way not only dynamic electron correlation, but also the harmonic and anharmonic zero-point energy, as well as tunneling effects are explicitly taken into account. This method thus allows for very precise finite temperature quantum molecular dynamics simulations. The predictive power of this novel approach is illustrated on the example of the protonated water dimer, where the impact of nuclear quantum effects on its structure and the 1H magnetic shielding tensor are discussed in detail.
Towards bioarrays of cellular-like compartments for monitoring few molecular binding events
2016
The aim of this work is to artificially reproduce scalable cellular-like compartments on a chip, thus realizing specialized small volume systems to study the behaviour of interacting biomolecules by few binding events. In particular, we show an unprecedented solution-based protein-binding assay based on arrays of oil-confined water droplets containing protein targets, labelled ligands and other compounds.
OpenMolcas: From Source Code to Insight
2019
In this article we describe the OpenMolcas environment and invite the computational chemistry community to collaborate. The open-source project already includes a large number of new developments realized during the transition from the commercial MOLCAS product to the open-source platform. The paper initially describes the technical details of the new software development platform. This is followed by brief presentations of many new methods, implementations, and features of the OpenMolcas program suite. These developments include novel wave function methods such as stochastic complete active space self-consistent field, density matrix renormalization group (DMRG) methods, and hybrid multico…