Ultra-fast spin dynamics in the 2s2p^2 configuration of C^+ studied by time-dependent R-matrix theory

We employ time-dependent R-matrix theory to study ultra-fast dynamics in the doublet 2s2p(2) configuration of C+ for a total magnetic quantum number M = 1. In contrast to the dynamics observed for M = 0, ultra-fast dynamics for M = 1 is governed by spin dynamics in which the 2s electron acts as a flag rather than a spectator electron. Under the assumption that m(S) = 1/2, m(2s) = 1/2 allows spin dynamics involving the two 2p electrons, whereas m(2s) = -1/2 prevents spin dynamics of the two 2p electrons. For a pump-probe pulse scheme with (h) over bar omega(pump) = 10.9 eV and (h) over bar omega(probe) = 16.3 eV and both pulses six cycles long, little sign of spin dynamics is observed in the total ionization probability. Signs of spin dynamics can be observed, however, in the ejected-electron momentum distributions. We demonstrate that the ejected-electron momentum distributions can be used for unaligned targets to separate the contributions of initial M = 0 and M = 1 levels. This would, in principle, allow unaligned target ions to be used to obtain information on the different dynamics in the 2s2p(2) configuration for the M = 0 and M = 1 levels from a single experime

Theory of pixel lensing toward M31. II. The velocity anisotropy and flattening of the MACHO distribution

The POINT-AGAPE collaboration is currently searching for massive compact halo objects (MACHOs) toward the Andromeda galaxy (M31). The survey aims to exploit the high inclination of the M31 disk, which causes an asymmetry in the spatial distribution of M31 MACHOs. Here, we investigate the effects of halo velocity anisotropy and flattening on the asymmetry signal using simple halo models. For a spherically symmetric and isotropic halo, we find that the underlying pixel lensing rate in far-disk M31 MACHOs is more than 5 times the rate of near-disk events. We find that the asymmetry is further increased by about 30% if the MACHOs occupy radial orbits rather than tangential orbits, but it is substantially reduced if the MACHOs lie in a flattened halo. However, even for halos with a minor- to major-axis ratio of q = 0.3, the number of M31 MACHOs in the far side outnumber those in the near side by a factor of similar to2. There is also a distance asymmetry, in that the events on the far side are typically farther from the major axis. We show that, if this positional information is exploited in addition to number counts, then the number of candidate events required to confirm asymmetry for a range of flattened and anisotropic halo models is achievable, even with significant contamination by variable stars and foreground microlensing events. For pixel lensing surveys that probe a representative portion of the M31 disk, a sample of around 50 candidates is likely to be sufficient to detect asymmetry within spherical halos, even if half the sample is contaminated, or to detect asymmetry in halos as flat as q = 0.3, provided less than a third of the sample comprises contaminants. We also argue that, provided its mass-to-light ratio is less than 100, the recently observed stellar stream around M31 is not problematic for the detection of asymmetry.

Electronic properties of interfaces and defects from many-body perturbation theory: Recent developments and applications

We review some recent developments in many body perturbation theory (MBPT) calculations that have enabled the study of interfaces and defects. Starting from the theoretical basis of MBPT, Hedin's equations are presented, leading to the CW and CWI' approximations. We introduce the perturbative approach, that is the one most commonly used for obtaining quasiparticle (QP) energies. The practical strategy presented for dealing with the frequency dependence of the self energy operator is based on either plasmon-pole models (PPM) or the contour deformation technique, with the latter being more accurate. We also discuss the extrapolar method for reducing the number of unoccupied states which need to be included explicity in the calculations. The use of the PAW method in the framework of MBPT is also described. Finally, results which have been obtained using, MBPT for band offsets a interfaces and for defects presented, with companies on the main difficulties and cancels.

Schematic representation of the QP corrections (marked with ) to the band edges (E and E-v) and a defect level (F) for a Si/SiO2 interface (Si and O atoms are represented in blue and red, respectively, in the ball and stick model) with an oxygen vacancy leading to a Si-Si bond (the Si atoms involved in this bond are colored light blue).

Cannibale, Frigidaire, and the Multitude: Post-1977 Italian Comics through Radical Theory

A direct connection between comics and contemporary critical theory is to be found in the activity of the collective of artists who created "Cannibale" and "Frigidaire", the two most innovative Italian comics magazines of the late 1970s and early 1980s. The work of Andrea Pazienza, Filippo Scòzzari, Stefano Tamburini, Tanino Liberatore and Massimo Mattioli should be regarded as an expression of the radical movements from which Marxist Autonomist thinkers such as Antonio Negri, Franco ‘Bifo’ Berardi and Paolo Virno also emerged in the same period. As a consequence, the writings of the latter can be used to analyse the narrative and visual style, the recurring themes, and the editorial characteristics of the comics of the former. Moreover, an interesting parallel can also be drawn between the work of the most influential of these artists, Andrea Pazienza, and the thought of another prominent Italian philosopher, Giorgio Agamben, whose earliest books were published at that time too. The aim of this article is to show that the ideas of a number of the thinkers who have recently become internationally known as representatives of radical Italian theory, are useful to understand the work of this group of comics authors.

Is the number of species on earth increasing or decreasing? Time, chaos and the origin of species

Darwin's On the Origin of Species has led to a theory of evolution with a mass of empirical detail on population genetics below species level, together with heated debate on the details of macroevolutionary patterns above species level. Most of the main principles are clear and generally accepted, notably that life originated once and has evolved over time by descent with modification. Here, I review the fossil and molecular phylogenetic records of the response of life on Earth to Quaternary climatic changes. I suggest that the record can be best understood in terms of the nonlinear dynamics of the relationship between genotype and phenotype, and between climate and environments. 'The origin of species' is essentially unpredictable, but is nevertheless an inevitable consequence of the way that organisms reproduce through time. The process is 'chaotic', but not 'random'. I suggest that biodiversity is best considered as continuously branching systems of lineages, where 'species' are the branch tips. The Earth's biodiversity should thus (1) be in a state of continuous increase and (2) show continuous discrepancies between genetic and morphological data in time and space. © The Palaeontological Association.

Green Political Theory

Ecologism or green political theory is the most recent of schools of political thinking. On the one hand, it focuses on issues that are extremely old in politics and philosophical inquiry – such as the relationship between the human and nonhuman worlds, the moral status of animals, what is the ‘good life’, and the ethical and political regulation of technological innovation. Yet on the other, it is also characterised as dealing with some specifically contemporary issues such as the economic and political implications of climate change, peak oil, overconsumption, resource competition and conflicts, and rising levels of global and national inequalities. It is also an extremely broad school of political thought covering a wide variety of concerns, contains a number of distinct sub-schools of green thought (here sharing a similarity with other political ideologies) and combines normative and empirical scientific elements in a unique manner making it distinctive from other political ideologies.

Dynamical symmetry breaking with optimal control: Reducing the number of pieces

We analyze the production of defects during the dynamical crossing of a mean-field phase transition with a real order parameter. When the parameter that brings the system across the critical point changes in time according to a power-law schedule, we recover the predictions dictated by the well-known Kibble-Zurek theory. For a fixed duration of the evolution, we show that the average number of defects can be drastically reduced for a very large but finite system, by optimizing the time dependence of the driving using optimal control techniques. Furthermore, the optimized protocol is robust against small fluctuations.

Influence of surface structures, subsurface carbon and hydrogen, and surface alloying on the activity and selectivity of acetylene hydrogenation on Pd surfaces: A density functional theory study

The selective hydrogenation of acetylene to ethylene on several Pd surfaces (Pd(111), Pd(100), Pd(211), and Pd(211)-defect) and Pd surfaces with subsurface species (carbon and hydrogen) as well as a number of Pd-based alloys (Pd-M/Pd(111) and Pd-M/Pd(211) (M = Cu, Ag and Au)) are investigated using density functional theory calculations to understand both the acetylene hydrogenation activity and the selectivity of ethylene formation. All the hydrogenation barriers are calculated, and the reaction rates on these surfaces are obtained using a two-step model. Pd(211) is found to have the highest activity for acetylene hydrogenation while Pd(100) gives rise to the lowest activity. In addition, more open surfaces result in over-hydrogenation to form ethane, while the close-packed surface (Pd(111)) is the most selective. However, we also find that the presence of subsurface carbon and hydrogen significantly changes the reactivity and selectivity of acetylene toward hydrogenation on Pd surfaces. On forming surface alloys of Pd with Cu, Ag and Au, the selectivity for ethylene is also found to be changed. A new energy decomposition method is used to quantitatively analyze the factors in determining the changes in selectivity. These surface modifiers are found to block low coordination unselective sites, leading to a decreased ethane production. (C) 2013 The Authors. Published by Elsevier Inc. All rights reserved.

Video Event Recognition by Dempster-Shafer Theory

This paper presents an event recognition framework, based on Dempster-Shafer theory, that combines evidence of events from low-level computer vision analytics. The proposed method employing evidential network modelling of composite events, is able to represent uncertainty of event output from low level video analysis and infer high level events with semantic meaning along with degrees of belief. The method has been evaluated on videos taken of subjects entering and leaving a seated area. This has relevance to a number of transport scenarios, such as onboard buses and trains, and also in train stations and airports. Recognition results of 78% and 100% for four composite events are encouraging.

Identifying the distinct features of geometric structures for hole trapping to generate radicals on rutile TiO2(110) in photooxidation using density functional theory calculations with hybrid functional

Using density functional theory calculations with HSE 06 functional, we obtained the structures of spin-polarized radicals on rutile TiO2(110), which is crucial to understand the photooxidation at the atomic level, and further calculate the thermodynamic stabilities of these radicals. By analyzing the results, we identify the structural features for hole trapping in the system, and reveal the mutual effects among the geometric structures, the energy levels of trapped hole states and their hole trapping capacities. Furthermore, the results from HSE 06 functional are compared to those from DFT + U and the stability trend of radicals against the number of slabs is tested. The effect of trapped holes on two important steps of the oxygen evolution reaction, i.e. water dissociation and the oxygen removal, is investigated and discussed.

Density functional theory study on the activation of molecular oxygen on a stepped gold surface in an aqueous environment: a new approach for simulating reactions in solution

The activation of oxygen molecules is an important issue in the gold-catalyzed partial oxidation of alcohols in aqueous solution. The complexity of the solution arising from a large number of solvent molecules makes it difficult to study the reaction in the system. In this work, O-2 activation on an Au catalyst is investigated using an effective approach to estimate the reaction barriers in the presence of solvent. Our calculations show that O-2 can be activated, undergoing OOH* in the presence of water molecules. The OOH* can readily be formed on Au(211) via four possible pathways with almost equivalent free energy barriers at the aqueous-solid interface: the direct or indirect activation of O-2 by surface hydrogen or the hydrolysis of O-2 following a Langmuir-Hinshelwood mechanism or an Eley-Rideal mechanism. Among them, the Eley-Rideal mechanism may be slightly more favorable due to the restriction of the low coverage of surface H on Au(211) in the other mechanisms. The results shed light on the importance of water molecules on the activation of oxygen in gold-catalyzed systems. Solvent is found to facilitate the oxygen activation process mainly by offering extra electrons and stabilizing the transition states. A correlation between the energy barrier and the negative charge of the reaction center is found. The activation barrier is substantially reduced by the aqueous environment, in which the first solvation shell plays the most important role in the barrier reduction. Our approach may be useful for estimating the reaction barriers in aqueous systems.

An investigation into the factors influencing tooth brushing behaviour amongst school children living in Northern Ireland: An application of the Theory of Planned Behaviour.

Background: Northern Ireland has the worst oral health in the UK and its children have among the highest levels of tooth decay in Europe (DHSSPS, 2007).
Aim: The aim of this study is to investigate the factors influencing tooth brushing behaviour among Year 6 primary schoolchildren using the Theory of Planned Behaviour (TPB).
Method: Seven semi-structured focus groups involving 56 children were conducted during which children were asked questions about the factors that influence whether or not they brush their teeth. Thematic analysis was used with the purpose of eliciting the belief-based measures for all the TPB constructs.
Results: The findings suggest that children are knowledgeable about their teeth and are aware of the importance of maintaining good oral health; although a number of barriers to consistent tooth brushing exist.
Discussion: The findings will be used to inform stage 2 of the research project; questionnaire development to identify the factors influencing young people’s motivations to improve their tooth brushing behaviour and to assess their relative importance.

Understanding informal kinship care: a critical narrative review of theory and research

Many children are cared for on a full-time basis by relatives or adult friends, rather than their biological parents, and often in response to family crises. These kinship care arrangements have received increasing attention from the social science academy and social care professions. However, more information is needed on informal kinship care that is undertaken without official ratification by welfare agencies and often unsupported by the state. This article presents a comprehensive, narrative review of international, research literature on informal, kinship care to address this gap. Using systematic search and review protocols, it synthesises findings regarding: (i) the way that informal kinship care is defined and conceptualised; (ii) the needs of the carers and children; and (iii) ways of supporting this type of care. A number of prominent themes are highlighted including the lack of definitional clarity; the various adversities experienced by the families; and the requirement to understand the interface between formal and informal supports. Key messages are finally identified to inform the development of family friendly policies, interventions, and future research.

Secrecy Capacity Analysis Over κ–μ Fading Channels: Theory and Applications

In this paper, we consider the transmission of confidential information over a κ-μ fading channel in the presence of an eavesdropper who also experiences κ-μ fading. In particular, we obtain novel analytical solutions for the probability of strictly positive secrecy capacity (SPSC) and a lower bound of secure outage probability (SOPL) for independent and non-identically distributed channel coefficients without parameter constraints. We also provide a closed-form expression for the probability of SPSC when the μ parameter is assumed to take positive integer values. Monte-Carlo simulations are performed to verify the derived results. The versatility of the κ-μ fading model means that the results presented in this paper can be used to determine the probability of SPSC and SOPL for a large number of other fading scenarios, such as Rayleigh, Rice (Nakagamin), Nakagami-m, One-Sided Gaussian, and mixtures of these common fading models. In addition, due to the duality of the analysis of secrecy capacity and co-channel interference (CCI), the results presented here will have immediate applicability in the analysis of outage probability in wireless systems affected by CCI and background noise (BN). To demonstrate the efficacy of the novel formulations proposed here, we use the derived equations to provide a useful insight into the probability of SPSC and SOPL for a range of emerging wireless applications, such as cellular device-to-device, peer-to-peer, vehicle-to-vehicle, and body centric communications using data obtained from real channel measurements.