Search results for " method"
showing 10 items of 10455 documents
High-spin → low-spin relaxation in the two-step spincrossover compound [Fe(pic)3]Cl2EtOH (pic = 2-picolylamine)
1998
Abstract The spin-crossover compound [Fe(pic) 3 ]Cl 2 EtOH (pic = 2-picolylamine) shows an unusual two-step spin transition. This is thought to be caused by specific nearest-neighbour interactions and short-range correlations and requires a theoretical treatment of the elastic interactions between the spin-changing molecules beyond the mean-field approximation. Such short-range correlations also influence the high-spin → low-spin relaxation following the light-induced population of the high-spin state at cryogenic temperatures, leading to characteristic deviations from the predictions of a mean-field treatment. These deviations are directly observable by comparison of the full and unperturb…
Solving a model for the evolution of smoking habit in Spain with homotopy analysis method
2013
We obtain an approximated analytical solution for a dynamic model for the prevalence of the smoking habit in a constant population but with equal and different from zero birth and death rates. This model has been successfully used to explain the evolution of the smoking habit in Spain. By means of the Homotopy Analysis Method, we obtain an analytic expression in powers of time t which reproduces the correct solution for a certain range of time. To enlarge the domain of convergence we have applied the so-called optimal convergence-control parameter technique and the homotopy-Padé technique. We present and discuss graphical results for our solutions. ©
Hartree - Fock simulation of the Ag/MgO interface structure
1996
The atomic and electronic structure of the Ag/MgO interface are calculated using an ab initio Hartree - Fock computer code and a supercell model of a silver monolayer atop three layers of MgO substrate. The band structure, electronic density distribution and densities of states are analysed in detail for isolated and interacting slabs of a metal and MgO. The energetically most favoured adsorption position for Ag atoms is found to be above the O atoms, with the binding energy of 0.20 eV and the equilibrium Ag - O distance of 2.64 A. Neither appreciable charge transfer in the interfacial region, nor considerable population of bonds between the silver monolayer and the insulating substrate tak…
The spatial distribution of population exposure to outdoor air pollution in Valencia (Spain) and its association with a privation index
2013
Objetivo: Evaluar la variación espacial de la exposición a dióxido de nitrógeno (NO2) en la ciudad de Valencia y su relación con la privación socioeconómica y la edad. Métodos: La población por sección censal (SC) procede del Instituto Nacional de Estadística. Los niveles de NO2 se midieron en 100 puntos del área de estudio, mediante captadores pasivos, en tres campañas entre 2002 y 2004. Se utilizó regresión por usos del suelo (LUR) para obtener el mapa de los niveles de NO2. Las predicciones del LUR se compararon con las proporcionadas por: a) el captador más cercano de la red de vigilancia, b) el captador pasivo más cercano, c) el conjunto de captadores en un entorno y d) kriging. Se asi…
Structural organic chemistry in ecotoxicology
1993
Abstract Role of the methods of structural chemistry in assessment of the ecotoxic effects of organic compounds is described as examples of fate modeling based on structural properties, screening analyses of the affected population, use of model substances and various structure-specific determination methods. Case examples from literature are given and, in addition, structure screening and verification for a contaminant in herring is described.
The use of Markovian metapopulation models: Reducing the dimensionality of transition matrices by self-organizing Kohonen networks
2006
Abstract Markovian population models are used in conservation biology to find an accurate estimate of a population's extinction probability. Such models require handling of large transition matrices and calculations are thus extremely time-consuming when large populations have to be studied. To accomplish these problems, some authors have suggested to group together several states/sizes of the population. Unfortunately, this so-called binning frequently results in errors in estimates obtained. The main problem with binning is that it assumes that grouped states behave nearly identical with respect to the underlying stochastic population process and that so far binning methods implicitly vio…
The Use of Latent Semantic Analysis in the Positive Psychology: A Comparison with Twitter Posts
2017
In the last decade, the positive psychology and specifically the 'Positive Youth Development' (PYD) give efforts to positive aspect and strength that performance as protective factors of adjustment problems and psycho-social well-being, such as courage. To better understand the definition of courage in Italian context, 1199 participants were involved in the present study and we asked them to answer to the following question "Courage is...". The participant's definitions of courage were analyzed with the Latent Semantic Analysis (LSA), in order to study the "fundamental concepts" arising from the population. An analogous comparison with Twitter posts has been also carried out.
Ab initio calculations of CaZrO3 (011) surfaces: systematic trends in polar (011) surface calculations of ABO3 perovskites
2019
Financial support via Latvian-Ukrainian Joint Research Project No. LV-UA/2018/2 for A. I. Popov, Latvian Council of Science Project No. 2018/2-0083 “Theoretical prediction of hybrid nanostructured photocatalytic materials for efficient water splitting” for R. I. Eglitis and J. Kleperis as well as ERAF project No. 1.1.1.1/18/A/073 for R. I. Eglitis and J. Purans is greatly acknowledged.
Electronic and magnetic structure ofLa0.875Sr0.125MnO3calculated by means of hybrid density-functional theory
2007
We present the results of ab initio calculations on magnetic and electronic structures of La1�xSrxMnO3 at low doping, x =1/8. Using the B3LYP hybrid exchange-correlation functional within the framework of densityfunctional theory, we predict a ferromagnetic ground state for La0.875Sr0.125MnO3 in both the low-temperature orthorhombic and the high-temperature pseudocubic phases. This is in contrast to its parent compound LaMnO3, for which we find in agreement with experiment the layered antiferromagnetic state to be the most stable one. The calculated density of states and bond population analysis suggest a tendency of formation of half-metallic spin states in the band gap of both structures.
Ab initio calculations of Nb doped SrTiO3
2010
We present and discuss the results of the large scale Hartree–Fock calculations of Nb impurities substituting for Ti ions in SrTiO3 using ab initio computer code CRYSTAL and several supercells containing up to 135 atoms. The local structure optimisation, the electronic charge redistribution, chemical bond covalence and the band-structure changes induced by the defect are analysed. According to the results of our calculations, Nb is a shallow donor; six nearest O ions are slightly displaced outwards from the Nb ion. The calculated bond population between nearest Ti and O ions (64 me) is much larger than that between Nb and O ions (8 me), since Nb impurity is more ionic than the host Ti.