Search results for "methods"
showing 10 items of 4526 documents
Research Letter: is neuroticism a risk factor for postpartum depression?
2012
Although the relationship between personality and depressive illness is complex (Shea, 2005), there is empirical evidence that some personality features such as neuroticism, harm avoidance, introversion, dependency, self-criticism or perfectionism are related to depressive illness risk (Gunderson et al. 1999). Moreover, personality traits, especially neuroticism, may explain the increased prevalence of depression among females (Goodwin & Gotlib, 2004). Few studies have explored neuroticism, extraversion and psychoticism as risk factors for depression after an event as stressful as childbirth. Pitt (1968) was the first author to report high scores on neuroticism and low scores on extraversio…
Modelling of defects and surfaces in perovskite ferroelectrics
2003
The results of electronic structure calculations for different terminations of SrTiO 3 (100) and (110) perovskite thin films are discussed. These calculations are based on the ab initio Hartree-Fock (HF) method and Density Functional Theory (DFT). Results are compared with previous ab initio plane-wave LDA and classical Shell Model (SM) calculations. Calculated considerable increase of the Ti-O chemical bond covalency nearby the surface is confirmed by experimental data. Our quantum chemical calculations performed by means of the intermediate neglect of differential overlap (INDO) method confirm the existence of self-trapped electrons in KNbO 3 , KTaO 3 and BaTiO 3 crystals. The relevant la…
Quantum chemical modelling of point defects in KNbO3 perovskite crystals
2000
Abstract We present results of semi-empirical quantum chemical calculations for several perovskite KNb x Ta 1−x O 3 (KTN) solid solutions, as well as point intrinsic defects – F centers and hole polarons bound to K vacancy – in KNbO 3 . Method of the intermediate neglect of the differential overlap (INDO) was combined with typically 320-atom supercells and atomic geometry optimization. Analysis of the optimized atomic and electronic structure has clearly demonstrated that several nearest Nb atoms substituting for Ta in KTaO 3 – unlike Ta impurities in KNbO 3 – reveal the self-ordering effect, which probably triggers the ferroelectricity observed in KTN. We predict co-existence of one-site (…
Rovibrational structure of the Ar–CO complex based on a novel three-dimensional ab initio potential
2002
The first three-dimensional ab initio intermolecular potential energy surface of the Ar–CO van der Waals complex is calculated using the coupled cluster singles and doubles including connected triples model and the augmented correlation-consistent polarized valence quadruple zeta (aug-cc-pVQZ) basis set extended with a (3s3p2d1f1g) set of midbond functions. The three-dimensional surface is averaged over the three lowest vibrational states of CO. Rovibrational energies are calculated up to 50 cm−1 above the ground state, thus enabling comprehensive comparison between theory and available experimental data as well as providing detailed guidance for future spectroscopic investigations of highe…
Computational and experimental investigation of intermolecular states and forces in the benzene-helium van der Waals complex
2003
A study of the intermolecular potential-energy surface (IPS) and the intermolecular states of the perprotonated and perdeuterated benzene–He complex is reported. From a fit to ab initio data computed within the coupled cluster singles and doubles including connected triples model for 280 interaction geometries, an analytic IPS including two- to four-body atom–atom terms is obtained. This IPS, and two other Lennard-Jones atom–atom surfaces from the literature, are each employed in dynamically exact (within the rigid-monomer approximation) calculations of J = 0 intermolecular states of the isotopomers. Rotational constants and Raman-scattering coefficients for intermolecular vibrational trans…
Intra-specific variability and biological relevance of P3N-PIPO protein length in potyviruses
2013
Background:Pipo was recently described as a new ORF encoded within the genome of the Potyviridae family members (PNAS 105:5897-5902, 2008). It is embedded within the P3 cistron and is translated in the +2 reading frame relative to the potyviral long ORF as the P3N-PIPO fusion protein. In this work, we first collected pipo nucleotide sequences available for different isolates of 48 Potyvirus species. Second, to determine the biological implications of variation in pipo length, we measured infectivity, viral accumulation, cell-to-cell and systemic movements for two Turnip mosaic virus (TuMV) variants with pipo alleles of different length in three different susceptible host species, and tested…
Singularity formation and separation phenomena in boundary layer theory
2009
In this paper we review some results concerning the behaviour of the incompressible Navier–Stokes solutions in the zero viscosity limit. Most of the emphasis is put on the phenomena occurring in the boundary layer created when the no-slip condition is imposed. Numerical simulations are used to explore the limits of the theory. We also consider the case of 2D vortex layers, i.e. flows with internal layers in the form of a rapid variation, across a curve, of the tangential velocity.
Singularities for Prandtl's equations.
2006
We used a mixed spectral/finite-difference numerical method to investigate the possibility of a finite time blow-up of the solutions of Prandtl's equations for the case of the impulsively started cylinder. Our toll is the complex singularity tracking method. We show that a cubic root singularity seems to develop, in a time that can be made arbitrarily short, from a class of data uniformely bounded in H^1.
Conceptualising and contesting ‘fast policy’ in teacher learning: a comparative analysis of Sweden, Finland and Australia
2020
In this article, the authors refer to key national policies, and associated politics, in the Swedish, Finnish and Australian contexts, to reveal the key discourses that characterise how ongoing tea...
Predictive validity of the GOSLON Yardstick index in patients with unilateral cleft lip and palate: A systematic review
2017
Among the various indices developed for measuring the results of treatment in patients born with unilateral cleft lip and palate (UCLP), the GOSLON Yardstick index is the most widely used to assess the efficacy of treatment and treatment outcomes, which in UCLP cases are closely linked to jaw growth. The aim of this study was to conduct a systematic review to validate the predictability of growth using the GOSLON Yardstick in patients born with UCLP. A systematic literature review was conducted in four Internet databases: Medline, Cochrane Library, Scopus and Embase, complemented by a manual search and a further search in the databases of the leading journals that focus on this topic. An el…