966 resultados para Transition moments, Coupled-Cluster theory, excited states, triplet, excimer
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In this work we compare the results of the Gross-Pitaevskii and modified Gross-Pitaevskii equations with ab initio variational Monte Carlo calculations for Bose-Einstein condensates of atoms in axially symmetric traps. We examine both the ground state and excited states having a vortex line along the z axis at high values of the gas parameter and demonstrate an excellent agreement between the modified Gross-Pitaevskii and ab initio Monte Carlo methods, both for the ground and vortex states.
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Background: Hox and ParaHox gene clusters are thought to have resulted from the duplication of a ProtoHox gene cluster early in metazoan evolution. However, the origin and evolution of the other genes belonging to the extended Hox group of homeobox-containing genes, that is, Mox and Evx, remains obscure. We constructed phylogenetic trees with mouse, amphioxus and Drosophila extended Hox and other related Antennapedia-type homeobox gene sequences and analyzed the linkage data available for such genes.Results: We claim that neither Mox nor Evx is a Hox or ParaHox gene. We propose a scenariothat reconciles phylogeny with linkage data, in which an Evx/Mox ancestor gene linked to aProtoHox cluster was involved in a segmental tandem duplication event that generated an arrayof all Hox-like genes, referred to as the `coupled¿ cluster. A chromosomal breakage within thiscluster explains the current composition of the extended Hox cluster (with Evx, Hox and Moxgenes) and the ParaHox cluster.Conclusions: Most studies dealing with the origin and evolution of Hox and ParaHox clustershave not included the Hox-related genes Mox and Evx. Our phylogenetic analyses and theavailable linkage data in mammalian genomes support an evolutionary scenario in which anancestor of Evx and Mox was linked to the ProtoHox cluster, and that a tandem duplication of alarge genomic region early in metazoan evolution generated the Hox and ParaHox clusters, plusthe cluster-neighbors Evx and Mox. The large `coupled¿ Hox-like cluster EvxHox/MoxParaHox wassubsequently broken, thus grouping the Mox and Evx genes to the Hox clusters, and isolating theParaHox cluster.
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X-ray photoemission electron microscopy combined with x-ray magnetic circular dichroism is used to study the magnetic properties of individual iron nanoparticles with sizes ranging from 20 down to 8 nm. While the magnetocrystalline anisotropy of bulk iron suggests superparamagnetic behavior in this size range, ferromagnetically blocked particles are also found at all sizes. Spontaneous transitions from the blocked state to the superparamagnetic state are observed in single particles and suggest that the enhanced magnetic energy barriers in the ferromagnetic particles are due to metastable, structurally excited states with unexpected life times
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X-ray photoemission electron microscopy combined with x-ray magnetic circular dichroism is used to study the magnetic properties of individual iron nanoparticles with sizes ranging from 20 down to 8 nm. While the magnetocrystalline anisotropy of bulk iron suggests superparamagnetic behavior in this size range, ferromagnetically blocked particles are also found at all sizes. Spontaneous transitions from the blocked state to the superparamagnetic state are observed in single particles and suggest that the enhanced magnetic energy barriers in the ferromagnetic particles are due to metastable, structurally excited states with unexpected life times
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We investigate how correlations between the diversity of the connectivity of networks and the dynamics at their nodes affect the macroscopic behavior. In particular, we study the synchronization transition of coupled stochastic phase oscillators that represent the node dynamics. Crucially in our work, the variability in the number of connections of the nodes is correlated with the width of the frequency distribution of the oscillators. By numerical simulations on Erdös-Rényi networks, where the frequencies of the oscillators are Gaussian distributed, we make the counterintuitive observation that an increase in the strength of the correlation is accompanied by an increase in the critical coupling strength for the onset of synchronization. We further observe that the critical coupling can solely depend on the average number of connections or even completely lose its dependence on the network connectivity. Only beyond this state, a weighted mean-field approximation breaks down. If noise is present, the correlations have to be stronger to yield similar observations.
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Stochastic learning processes for a specific feature detector are studied. This technique is applied to nonsmooth multilayer neural networks requested to perform a discrimination task of order 3 based on the ssT-block¿ssC-block problem. Our system proves to be capable of achieving perfect generalization, after presenting finite numbers of examples, by undergoing a phase transition. The corresponding annealed theory, which involves the Ising model under external field, shows good agreement with Monte Carlo simulations.
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Angle-resolved electron energy-loss spectra have been measured for the methyl methacrylate (MMA) and styrene molecules in the 0 - 50 eV energy range. The spectra have been obtained at 1 keV incident energy, with an energy resolution of 0.8 eV and covering an angular range of 2.0 to 7.0 degrees. Within our knowledge, this is the first gas-phase excitation spectrum for MMA and styrene in this energy range. The spectra of MMA at small scattering angles are dominated by an intense peak at 6.7 eV followed by a broad band centered at about 16 eV. In the case of styrene, six bands can be observed in the spectra. Based on the angular behaviour of the excitation spectra of these molecules, the low-lying peaks observed are considered to be associated predominantly with dipole-allowed processes. In both cases, new bands can be observed for excitation energies greater than 20 eV. This could be associated with dipole-forbidden transitions to shake-up and doubly-excited states.
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Työn tavoitteena oli selvittää Transpoint Cargon kuljetussuunnittelun nykytila ja kuljetussuunnittelijoiden välisten vastuiden jakaantuminen. Työn tavoitteena oli lisäksi rakentaa kuljetussuunnittelulle alueellinen toimintamalli yrityksen asettamien rajoitteiden mukaisesti. Kuljetussuunnittelun tilaa tutkittiin haastatteluiden, visuaalisen analysoinnin, oman työkokemuksen ja tuotevirta-analyysin avulla. Kuljetussuunnittelun suurimmat kehitystarpeet löytyivät vastuiden loogisemmasta jakamisesta ja suunnittelijoiden tavasta ohjata autoja. Kehitysehdotuksena nykytilanteen parantamiseksi työssä esitetään kuljetussuunnittelijoiden työtehtävien jakaminen klusteri mallin mukaisesti. Klusteri malliin perustuen työssä esitetään kolme eri vaihtoehtoa kuljetussuunnittelun alueellisen toimintamallin toteuttamiseksi.
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The production of visible light by chemical reactions constitutes interesting and fascinating phenomena and several reaction mechanisms are discussed to rationalize excited state formation. Most efficient chemiluminescence reactions are thought to involve one or more electron transfer steps and chemiexcitation is believed to occur by radical annihilation. A brief introduction to the general principles of light production and the main known chemiexcitation mechanisms will be given here. Subsequently, recent results on the mechanistic elucidation of efficient chemiluminescence systems, as the peroxyoxalate reaction, the induced decomposition of phenoxy-substituted 1,2-dioxetanes and the catalyzed decomposition of new a-peroxylactones will be discussed.
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A software based in the Monte Carlo method has been developed aiming the teaching of the Perrin´s model for static luminescence quenching. This software allows the student to easily simulate the luminescence decays of emissive molecules in the presence of quenching ones. The software named PERRIN was written for FreeBASIC compiler and it can be applied for systems where the molecules remain static during its excited state lifetime. The good agreement found between the simulations and the expected theoretical results shows that it can be used for the luminescence and excited states decay kinetic teaching.
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Potential parameters sensitivity analysis for helium unlike molecules, HeNe, HeAr, HeKr and HeXe is the subject of this work. Number of bound states these rare gas dimers can support, for different angular momentum, will be presented and discussed. The variable phase method, together with the Levinson's theorem, is used to explore the quantum scattering process at very low collision energy using the Tang and Toennies potential. These diatomic dimers can support a bound state even for relative angular momentum equal to five, as in HeXe. Vibrational excited states, with zero angular momentum, are also possible for HeKr and HeXe. Results from sensitive analysis will give acceptable order of magnitude on potentials parameters.
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A combination of the variational principle, expectation value and Quantum Monte Carlo method is used to solve the Schrödinger equation for some simple systems. The results are accurate and the simplicity of this version of the Variational Quantum Monte Carlo method provides a powerful tool to teach alternative procedures and fundamental concepts in quantum chemistry courses. Some numerical procedures are described in order to control accuracy and computational efficiency. The method was applied to the ground state energies and a first attempt to obtain excited states is described.
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A software that includes both Stochastic and Molecular Dynamics procedures has been developed with the aim of visualizing the Stern-Volmer kinetic mechanism of dynamic luminescence quenching. The software allows the student to easily simulate and graphically visualize the molecular collisions, the molecular speed distributions, the luminescence decay curves, and the Stern-Volmer graphs. The software named "SternVolmer" is written for the FreeBASIC compiler and can be applied to dynamic systems where luminescent molecules, during their excited state lifetimes, are able to collide with quenching molecules (collisional quenching). The good agreement found between the simulations and the expected results shows that this software can be used as an effective teaching aid for the study of luminescence and kinetic decay of excited states.
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Suomen peliteollisuus on ollut erittäin puhuttu aihe mediassa viime vuosien ajan. Työmme pyrkii selvittämään Suomen peliteollisuuden kasvun ja kansainvälistymisprosessin taustalla olleita tekijöitä sekä niiden suhteita toisiinsa. Työssä keskitytään analysoimaan jo tapahtunutta kasvua ja kansainvälistymistä, joiden tarkastelussa käytetään hyväksi Porterin jalostamaa Klusteri -teoriaa sekä kasvuyritysten uutta kansainvälistymisilmiötä, Born Global -teoriaa. Suomen peliteollisuuden klusterista esitetään hahmotelma pelialan kattavan kokonaiskuvan rakentamiseksi. Lopuksi kootaan havaintoja ja johtopäätöksiä Suomen peliteollisuusalan kasvuprosessista eri aikakausilta sekä analysoidaan kansainvälistymisprosessin kulkua ja metodologiaa. Myös näkemyksiä Suomen peliteollisuuden tulevaisuudesta esitetään. Suomen peliteollisuuden kasvua arvioidessa voidaan havaita, että sen kasvunopeus on lisääntynyt huomattavasti viimeisen muutaman vuoden aikana. Alan yritysten kasvu painottuu erittäin vahvasti globaaleille markkinoille. Peliteollisuus on kuitenkin edelleen erittäin pieni teollisuudenala Suomessa. Tulevaisuudessa sen koko ja merkitys tulevat kasvamaan, ja varsinkin Suomen mobiilipeliteollisuuden tulevaisuus näyttää valoisalta.
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Globalization and the developments of supply chain have made inexpensive labor and the low production costs of developing countries available to businesses worldwide. Unfortunately, these developments have also led to the exploitation of human and natural resources. The increasing supply of cheap and fashionable clothing has created a contradiction between consumers’ concerns for sustainability and their purchase behavior in the fashion industry. Since the uncovering of several sweatshop scandals in the 1980’s and 1990’s ethical fashion brands have started to emerge. Ethical fashion has sparked the interest of consumers and studies have shown promising positive attitudes towards it. However, these attitudes have failed to translate into action and purchase behavior of ethical fashion has not reached the expectations. In order to translate the positive attitudes into buying companies must understand consumer’s motivations and reasons behind the purchase decision. The objective of this study is to understand the antecedents behind young consumer’s purchase intention of ethical fashion. The study is based on the theory of planned behavior which has been widely used to study consumer behavior and purchase decisions. The theory has also been used in ethical decision-making and fashion context before. According to the theory, in order to understand purchase intentions consumer’s attitudes toward buying ethical fashion were studied. The theory also states that attitudes are formed from beliefs, thus, consumer’s beliefs about the fashion industry were studied. To contribute to existing research, the effect of sweatshop issues and environmental issues were compared. The data was collected from university students (n=617) with an online survey. The results were analyzed by statistical methods and they revealed that young Finnish consumers hold positive attitudes towards buying ethical fashion as well as positive purchase intentions of ethical fashion. A strong relationship was found between positive attitudes and positive purchase intentions. Also, the more negative consumers’ beliefs of the fashion industry were the more positive their attitudes toward buying ethical fashion were. In contradiction to previous research this study revealed that environmental issues had greater effect on attitudes than sweatshop issues. Interesting differences between consumers were found depending on their field of education. Students from humanities and social sciences held the most negative beliefs as well as most positive attitudes and purchase intentions of ethical fashion.