The short Cu2+-S(Met) bond in pseudoazurin (PAz) results in the presence of two relatively intense S-p(pi) and S-p(sigma) charge transfer (CT) transitions. This has enabled resonance Raman (rR) data to be obtained for each excited state. The rR data show very different intensity distribution patterns for the vibrations in the 300-500 cm(-1) region. Time-dependent density functional theory (TDDFT) calculations have been used to determine that the change in intensity distribution between the S-p(pi) and S-p(sigma) excited states reflects the differential enhancement of S(Cys) backbone modes with Cu-S(Cys)-C-beta out-of-plane (oop) and in-plane (ip) bend character in their respective potential energy distributions (PEDs). The rR excited state distortions have been related to ground state reorganization energies (lambda s) and predict that, in addition to M-L stretches, the Cu-S(Cys)-C-beta oop bend needs to be considered. DFT calculations predict a large distortion in the Cu-S(Cys)-C-beta oop bending coordinate upon reduction of a blue copper (BC) site; however, this distortion is not present in the X-ray crystal structures of reduced BC sites. The lack of Cu-S(Cys)-C-beta oop distortion upon reduction corresponds to a previously unconsidered constraint on the thiolate ligand orientation in the reduced state of BC proteins and can be considered as a contribution to the entatic/rack nature of BC sites. (C) 2012 Elsevier Inc. All rights reserved.

The 1s2s 3S1 ! 1s2 1S0 relativistic magnetic dipole transition in heliumlike argon, emitted by the plasma of an electron-cyclotron resonance ion source, has been measured using a double-flat crystal x-ray spectrometer. Such a spectrometer, used for the first time on a highly charged ion transition, provides absolute (reference-free) measurements in the x-ray domain. We find a transition energy of 3104.1605(77) eV (2.5 ppm accuracy). This value is the most accurate, reference-free measurement done for such a transition and is in good agreement with recent QED predictions.

The 1s2s 3S1 - 1s2 1S0 relativistic magnetic dipole transition in heliumlike argon, emitted by the plasma of an electron-cyclotron resonance ion source, has been measured using a double-flat crystal x-ray spectrometer. Such a spectrometer, used for the first time on a highly charged ion transition, provides absolute (reference-free) measurements in the x-ray domain. We find a transition energy of 3104.1605(77) eV (2.5 ppm accuracy). This value is the most accurate, reference-free measurement done for such a transition and is in good agreement with recent QED predictions.

Technology Assessment (TA) considers the knowledge on (possible ou probable) technological effects in the processes of decision making and exploring potencial technological risks with secondary effects. Besides that, it is a scientific process with the aim of contributing the public and political opinion formation relative to social aspects of science and technology. That formation is done in an interactive and communicational mode. It overtakes the legitimacy and technology conflicts problems. TA is dealing with a political process either it is related with a parliamentary level decision on the introduction or limitation of new technologies, or at the level of participative processes of entities interested in the labour sphere. In this study, it is concluded that the TA processes at the level of organization of work can aim to fulfill higher levels of productivity and performance of installed equipment, or even to increase the quality of the product or the production process. That does not mean necessarily increases in income of workers and employees. That is why the participation of these actors is also so fundamental to this process.

Uma das estratégias para tirar partido dos múltiplos processadores disponíveis nos computadores atuais passa por adaptar código legado, inicialmente concebido para ser executado num contexto meramente sequencial, para ser agora executado num contexto multithreading. Nesse processo de adaptação é necessário proteger apropriadamente os dados que são agora partilhados e acedidos por diferentes threads concorrentes. A proteção dos dados com locks usando uma granulosidade grossa inibe a concorrência e opõe-se ao objetivo inicial de explorar o paralelismo suportado por múltiplos processadores. Por outro lado, a utilização de uma granulosidade fina pode levar à ocorrência de anomalias próprias da concorrência, como deadlocks e violações de atomicidade (high-level data races). Este artigo discute o conceito de fecho de um programa e uma metodologia que, quando aplicados em conjunto, permitem adaptar código legado para o tornar thread-safe, garantindo a ausência de violações de atomicidade na versão corrente do software e antecipando algumas violações de atomicidade que poderão ocorrer em versões futuras do mesmo software.

For the last decade, interior-point methods that use barrier functions induced by some real univariate kernel functions have been studied. In these interior-point methods, the algorithm stops when a solution is found such that it is close (in the barrier function sense) to a point in the central path with the desired accuracy. However, this does not directly imply that the algorithm generates a solution with prescribed accuracy. Until now, this had not been appropriately addressed. In this paper, we analyze the accuracy of the solution produced by the aforementioned algorithm.

In this work a two-stage scenario-based modeling approach is proposed in order to simultaneously deal with the design and planning decisions in supply chain networks, where both forward and reverse flows are considered (closed-loop supply chains) subject to uncertain conditions. A mixed integer linear programming (MILP) approach is developed with the underlying objective of profit maximization. Planning takes into account raw material acquisition and processing, storage and distribution of several products flowing through the network. Uncertainty is associated to the quantity and quality of the flow of products of the reverse network, which are directly affected by customers and sorting centers, respectively. The approach considers, by means of scenarios, the simultaneous integration of two important uncertainty sources, thus presenting an important modeling advantage, i.e. that of providing a better understanding of the CLSCs. The applicability of the formulation is tested with a real sized example of a Portuguese glass company.

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