Automatic generation of active coordinates for quantum dynamics calculations: application to the dynamics of benzene photochemistry

A new practical method to generate a subspace of active coordinates for quantum dynamics calculations is presented. These reduced coordinates are obtained as the normal modes of an analytical quadratic representation of the energy difference between excited and ground states within the complete active space self-consistent field method. At the Franck-Condon point, the largest negative eigenvalues of this Hessian correspond to the photoactive modes: those that reduce the energy difference and lead to the conical intersection; eigenvalues close to 0 correspond to bath modes, while modes with large positive eigenvalues are photoinactive vibrations, which increase the energy difference. The efficacy of quantum dynamics run in the subspace of the photoactive modes is illustrated with the photochemistry of benzene, where theoretical simulations are designed to assist optimal control experiments

Le musee local de la nouvelle generation au Portugal, un pas en avant dans la gestion communautaire qualitative : essai d'interprétation épistémologique

Le musée local, au Portugal, tel qu’il apparaît dans la perspective de la révolution socio-cultureile de 74, puis projeté à l’avant-scène de la muséologie portugaise renaissante, lors du IIe Atelier international de Nouvelle muséologie (Lisbonne/Seixal/Monte Redondo — Musées locaux/Nouvelle musólogie, novembre 85), se perpétue jusqu’à nos jours, tout au moins dans le discours de ses promoteurs, préoccupé par le rapport aux pouvoirs et aux populations. Fortement enraciné dans la structure municipale et associative, utilisé à ses débuts, à des degrés divers, comme un outil de militance communautaire, le musée local présente un modèle muséographique de type ethnographique diffusé à travers le pays. Celui-ci est fondé sur la participation de donateurs d’objets utiles de la vie courante, mis à contribution dans le programme, de même que sur l’apport des savoir-faire populaires et artisanaux, évitant de tomber dans le folklorisme par une réflexion alimentée par les universitaires. Ce mouvement naissant correspond à la mode de l’écomusée dont il épouse certains contours, tout en demeurant enraciné dans la tradition ethnographique du pays.

The impact of monsoon intraseasonal variability on renewable power generation in India

India is increasingly investing in renewable technology to meet rising energy demands, with hydropower and other renewables comprising one-third of current installed capacity. Installed wind-power is projected to increase 5-fold by 2035 (to nearly 100GW) under the International Energy Agency’s New Policies scenario. However, renewable electricity generation is dependent upon the prevailing meteorology, which is strongly influenced by monsoon variability. Prosperity and widespread electrification are increasing the demand for air conditioning, especially during the warm summer. This study uses multi-decadal observations and meteorological reanalysis data to assess the impact of intraseasonal monsoon variability on the balance of electricity supply from wind-power and temperature-related demand in India. Active monsoon phases are characterised by vigorous convection and heavy rainfall over central India. This results in lower temperatures giving lower cooling energy demand, while strong westerly winds yield high wind-power output. In contrast, monsoon breaks are characterised by suppressed precipitation, with higher temperatures and hence greater demand for cooling, and lower wind-power output across much of India. The opposing relationship between wind-power supply and cooling demand during active phases (low demand, high supply) and breaks (high demand, low supply) suggests that monsoon variability will tend to exacerbate fluctuations in the so-called demand-net-wind (i.e., electrical demand that must be supplied from non-wind sources). This study may have important implications for the design of power systems and for investment decisions in conventional schedulable generation facilities (such as coal and gas) that are used to maintain the supply/demand balance. In particular, if it is assumed (as is common) that the generated wind-power operates as a price-taker (i.e., wind farm operators always wish to sell their power, irrespective of price) then investors in conventional facilities will face additional weather-volatility through the monsoonal impact on the length and frequency of production periods (i.e. their load-duration curves).

Tapping into your people: successfully managing idea generation in organisations

Over the past few years, innovation has increasingly garnered the headlines as one of the core competencies every sustainable organisation must have. Yet, it is the idea which is the foundation of any innovation. This paper draws together knowledge about idea generation, and its management, and how the process of encouraging ideas, creativity and then managing them effectively will enhance the opportunities of successfully finding and implementing innovations which will add value to the organisation and its stakeholders. Extensive review of literature in the field of idea and innovation management, as well as a study of Souza Cruz¿s recently conceptualised and implemented Idea Management programme has brought together the many facets involved in successfully harnessing and implementing ideas.

Automatic layout generation of static CMOS circuits targeting delay and power

The evolution of integrated circuits technologies demands the development of new CAD tools. The traditional development of digital circuits at physical level is based in library of cells. These libraries of cells offer certain predictability of the electrical behavior of the design due to the previous characterization of the cells. Besides, different versions of each cell are required in such a way that delay and power consumption characteristics are taken into account, increasing the number of cells in a library. The automatic full custom layout generation is an alternative each time more important to cell based generation approaches. This strategy implements transistors and connections according patterns defined by algorithms. So, it is possible to implement any logic function avoiding the limitations of the library of cells. Tools of analysis and estimate must offer the predictability in automatic full custom layouts. These tools must be able to work with layout estimates and to generate information related to delay, power consumption and area occupation. This work includes the research of new methods of physical synthesis and the implementation of an automatic layout generation in which the cells are generated at the moment of the layout synthesis. The research investigates different strategies of elements disposition (transistors, contacts and connections) in a layout and their effects in the area occupation and circuit delay. The presented layout strategy applies delay optimization by the integration with a gate sizing technique. This is performed in such a way the folding method allows individual discrete sizing to transistors. The main characteristics of the proposed strategy are: power supply lines between rows, over the layout routing (channel routing is not used), circuit routing performed before layout generation and layout generation targeting delay reduction by the application of the sizing technique. The possibility to implement any logic function, without restrictions imposed by a library of cells, allows the circuit synthesis with optimization in the number of the transistors. This reduction in the number of transistors decreases the delay and power consumption, mainly the static power consumption in submicrometer circuits. Comparisons between the proposed strategy and other well-known methods are presented in such a way the proposed method is validated.

Exploring different social media users from the millennials’ generation: a cross-cultural behavioral analysis of brazilian users of Facebook and chinese users of RenRen

With the increasing importance of digital communication and its distinct characteristics, marketing tools and strategies adopted by companies have changed dramatically. Among the many digital marketing tools and new media channels available for marketers, the phenomenon known as social media is one of the most complex and enigmatic. It has a range that still is quite unexplored and deeply transforms the present view on the promotion mix (Mangold & Faulds, 2009). Conversations among users on social media directly affect their perceptions on products, services and brands. But more than that, a wide range of other subjects can also become topics of conversations on social media. Hit songs, sporting events, celebrity news and even natural disasters and politics are topics that often become viral on the web. Thus, companies must grasp that, and in order to become more interesting and relevant, they must take part in these conversations inserting their brands in these online dynamic dialogues. This paper focuses on how these social interactions are manifested in the web in to two distinct cultures, Brazil and China. By understanding the similarities and differences of these cultures, this study helps firms to better adjust its marketing efforts across regions, targeting and positioning themselves, not only geographically and culturally, but also across different web platforms (Facebook and RenRen). By examining how companies should focus their efforts according to each segment in social media, firms can also maximize its results in communication and mitigate risks. The findings suggest that differences in cultural dimensions in these two countries directly affect their virtual social networking behavior in many dimensions (Identity, Presence, Relationships, Reputation, Groups, Conversations and Sharing). Accordingly, marketing efforts must be tailored to each comportment and expectations.

Organizational modeling with a semantic wiki: formalization of content and automatic diagram generation

A key to maintain Enterprises competitiveness is the ability to describe, standardize, and adapt the way it reacts to certain types of business events, and how it interacts with suppliers, partners, competitors, and customers. In this context the field of organization modeling has emerged with the aim to create models that help to create a state of self-awareness in the organization. This project's context is the use of Semantic Web in the Organizational modeling area. The Semantic Web technology advantages can be used to improve the way of modeling organizations. This was accomplished using a Semantic wiki to model organizations. Our research and implementation had two main purposes: formalization of textual content in semantic wiki pages; and automatic generation of diagrams from organization data stored in the semantic wiki pages.

DEMO models based automatic workflow process generation

Nowadays, more than half of the computer development projects fail to meet the final users' expectations. One of the main causes is insufficient knowledge about the organization of the enterprise to be supported by the respective information system. The DEMO methodology (Design and Engineering Methodology for Organizations) has been proved as a well-defined method to specify, through models and diagrams, the essence of any organization at a high level of abstraction. However, this methodology is platform implementation independent, lacking the possibility of saving and propagating possible changes from the organization models to the implemented software, in a runtime environment. The Universal Enterprise Adaptive Object Model (UEAOM) is a conceptual schema being used as a basis for a wiki system, to allow the modeling of any organization, independent of its implementation, as well as the previously mentioned change propagation in a runtime environment. Based on DEMO and UEAOM, this project aims to develop efficient and standardized methods, to enable an automatic conversion of DEMO Ontological Models, based on UEAOM specification into BPMN (Business Process Model and Notation) models of processes, using clear semantics, without ambiguities, in order to facilitate the creation of processes, almost ready for being executed on workflow systems that support BPMN.

Low generation triazine-based dendrimers-synthesis, characterzation and in vitro biological activity

In the present study, two low generation triazine-based dendrimers, G1.0(Cl)4 dendrimer and G1.5(OH)8 dendrimer, were synthesized and their cytotoxicity were tested by using the NIH 3T3 and the A2780 cell lines. In the synthesis process of the G1.0(Cl)4 dendrimer, cyanuric chloride (CAC) which has high reactivity chlorine atom was connected to the terminal of triethylene glycol (TEG) via nucleophilic substitution by controlling temperature. The prepared G1.0(Cl)4 dendrimer was purified by silica gel column chromatography. Then the four chlorine atoms in the G1.0(Cl)4 dendrimer were substituted by diethanolamine (DEA) to give dendrimer with the hydroxyl terminal group G1.5(OH)8. The starting materials, CAC, G1.0(Cl)4 dendrimer and G1.5(OH)8 dendrimer were analyzed by one-dimensional NMR, FTIR and MS techniques. The two dendrimers, G1.0(Cl)4 and G1.5(OH)8, showed perfect stability in the air environment at room temperature. However, G1.0(Cl)4 is not soluble in water while the G1.5(OH)8 dendrimer is a water soluble compound. Furthermore, cell biological evaluation at the studied concentrations showed that the CAC, as well as the prepared G1.0(Cl)4 and G1.5(OH)8 dendrimers, have no cytotoxicity towards the NIH 3T3 and A2780 cell lines.

Hydroalumination of Thioacetylenes: A Versatile Generation and Reactions of -Aluminate Sulfides Intermediates

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Hydroalumination of seleno acetylenes: a versatile generation and reactions of alpha-aluminate vinyl selenide intermediates in the highly regio and stereoselective synthesis of telluro(seleno)ketene acetals

The hydroalumination of butylseleno acetylenes with DIBAL-H followed by addition of n-butyllithium generated in situ the (Z)-butylseleno vinyl alanates intermediates which were captured with C(4)H(9)TeBr furnishing the (E)-telluro(seleno)ketene acetals exclusively. The isomers with opposite stereochemistry (Z)-telluro(seleno)ketene acetals were obtained by the reduction of phenylseleno acetylenes with lithium di-(isobutyl)-n-butyl aluminate hydride (Zweifel's reagent) followed by reaction of (E)-phenylseleno vinyl alanates intermediates with C(4)H(9)TeBr. (c) 2008 Elsevier Ltd. All rights reserved.

Second generation European corn borer injury and Irish potato physiology, yield, and quality

European corn borer (ECB) [Ostrinia nubilalis (Hubner)] (Lepidoptera: Crambidae) is known to infest Irish potato (Solanum tuberosum L.) but only causes economic damage during the first generation in East Coast potato producing areas. However, in Nebraska, second generation ECB infest potato plants during the bulking period and may reduce yield and/or potato quality. Experiments were conducted in 2001, 2002, and 2003 to examine physiological and yield effects of second generation ECB injury to potato in Nebraska. Pike, Atlantic, and three Frito Lay proprietary varieties (FL1867, FL1879, and FL1833) were used. Experimental plots were infested with four ECB egg masses per plant to simulate ECB infestation by second-generation larvae; controls received no egg masses. Photosynthetic rates, tuber weights, tuber size grades, solids, and fry quality were measured. Potato plants with ECB infestation had significantly reduced photosynthetic rates on ECB-infested stems and on uninfested stems on the same plant when larvae were in the fifth instar. When insects were in the fourth instar, photosynthetic rates were reduced only on ECB-infested stems. In 2001, ECB infestation reduced the average mass of large tubers and increased the amount of small tubers in FL1867 and FL1879. In 2002, significant yield reductions were not observed. Across both years, ECB-infested plots produced fewer large (65- to 100-mm diam.) tubers than control plots. Other tuber properties and chip qualities were unaffected. This study indicates that second generation ECB infestation of approximately 30% infested plants results in economic loss for some chipping varieties and affects tuber bulking. In contrast to east coast growers, Midwest potato farmers must be concerned with second generation ECB.

Performance of advanced generation from a hybrid Japanese cucumber

A endogamia reduz o vigor em plantas pela diminuição da proporção de loci heterozigotos. Entretanto, a influência da endogamia é diferente entre as espécies. O objetivo deste trabalho foi avaliar a depressão causada por endogamia em uma população de pepino do tipo japonês. A partir do intercruzamento entre plantas do híbrido Natsu suzumi foi obtida a geração F2, considerada como população S0. Obtiveram-se progênies S1, S2, S3, S4 e S5, através de autofecundações sucessivas pelo método do SSD ('Single Seed Descent'). Foram sete tratamentos (híbrido Natsu suzumi, populações S0 a S5) e o delineamento experimental foi em blocos ao acaso, com seis repetições e cinco plantas por parcela cultivadas em ambiente protegido de 21/08/2002 à 29/11/2002. Foram avaliados o número de folhas, semanalmente, o número e a massa de frutos, total e comercial, número de nós e porcentagem de nós com brotações laterais. Na comparação entre as populações S0 a S5 não foram observadas diferenças para todas as características avaliadas demonstrando não haver perda de vigor por endogamia nesta população.

Pyrolysis and auto-gasification of black liquor in presence of ZnO: An integrated process for Zn/ZnO nanostructure production and bioenergy generation

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Effect of simvastatin on the generation of autoantibodies against oxidized LDL and progression of atherosclerosis in rabbits

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)