Basis set convergence in Hartree-Fock calculations of some diatomic molecules containing first and second-row atoms

Investiga-se a convergência de conjuntos de bases em direção ao limite numérico da energia Hartree-Fock (HF) total para as seqüências hierárquicas dos conjuntos de bases XZP e ccpVXZ. Para as duas hierarquias, melhoramentos significativos são obtidos com cada incremento em X. Para estimar o limite do conjunto de base completo, uma forma exponencial foi usada. Entre as várias aproximações consideradas aqui, uma extrapolação exponencial de três parâmetros aplicada aos resultados TZP, QZP e 5ZP deu os limites do conjunto de bases mais precisos. Em adição, energias HF dos orbitais moleculares ocupados mais altos de algumas moléculas diatômicas foram calculadas com o conjunto 5ZP e comparadas com as correspondentes obtidas com o conjunto cc-pV5Z e com um método numérico HF.

Concepções de alfabetização, leitura e escrita que ancoram o Projeto Trilhas

Este trabalho tem como objeto de estudo os impressos do Projeto Trilhas, material pedagógico produzido em parceria entre o Instituto Natura, a Comunidade Educativa CEDAC e o Ministério da Educação. Trata-se de uma análise documental com as quais se procurou envolver as noções de enunciado, texto, gênero e suporte que possibilitaram fundamentar a proposta metodológica, pautada pelo diálogo, que teve como escopo problematizar como esse conjunto de materiais pode contribuir no processo do ensino e da aprendizagem das crianças matriculadas nas turmas do primeiro ano do Ensino Fundamental, com foco na análise das concepções de alfabetização, leitura e escrita, engendradas nos materiais. Para isso, o referencial teórico que balizou as reflexões se fundamentou nas contribuições da perspectiva bakhtiniana de linguagem e lançou ancoragens no conceito de alfabetização proposto criticamente por Gontijo (2008). As análises se constituíram como uma arena, isto é, um palco de alteridade. Logo, buscaram compreender como o conceito e as concepções se materializaram nas atividades produzidas pelos sujeitos-autores e problematizaram como os impressos do Projeto Trilhas podem contribuir para a melhoria do ensino e da aprendizagem das crianças matriculadas no primeiro ano do Ensino Fundamental. Com as análises, sustenta-se que o conceito que solidifica a constituição dos impressos deste projeto se aproxima das contribuições de Ferreiro e Teberosky (1999), isto é, a alfabetização é o processo pelo qual as crianças assimilam o código escrito e compreende os usos que são dados a ele nas culturas do escrito. A leitura se configurou como decodificação dos signos linguísticos e compreensão de significados, e a escrita como codificação.

GUI Inspection from Source Code Analysis

Graphical user interfaces (GUIs) are critical components of todays software. Given their increased relevance, correctness and usability of GUIs are becoming essential. This paper describes the latest results in the development of our tool to reverse engineer the GUI layer of interactive computing systems. We use static analysis techniques to generate models of the user interface behaviour from source code. Models help in graphical user interface inspection by allowing designers to concentrate on its more important aspects. One particularly type of model that the tool is able to generate is state machines. The paper shows how graph theory can be useful when applied to these models. A number of metrics and algorithms are used in the analysis of aspects of the user interface's quality. The ultimate goal of the tool is to enable analysis of interactive system through GUIs source code inspection.

GUI Behavior from Source Code Analysis

When developing interactive applications, considering the correctness of graphical user interfaces (GUIs) code is essential. GUIs are critical components of today's software, and contemporary software tools do not provide enough support for ensuring GUIs' code quality. GUIsurfer, a GUI reverse engineering tool, enables evaluation of behavioral properties of user interfaces. It performs static analysis of GUI code, generating state machines that can help in the evaluation of interactive applications. This paper describes the design, software architecture, and the use of GUIsurfer through an example. The tool is easily re-targetable, and support is available to Java/Swing, and WxHaskell. The paper sets the ground for a generalization effort to consider rich internet applications. It explores the GWT web applications' user interface programming toolkit.

The GUISurfer tool: towards a language independent approach to reverse engineering GUI code

Graphical user interfaces (GUIs) are critical components of today's software. Developers are dedicating a larger portion of code to implementing them. Given their increased importance, correctness of GUIs code is becoming essential. This paper describes the latest results in the development of GUISurfer, a tool to reverse engineer the GUI layer of interactive computing systems. The ultimate goal of the tool is to enable analysis of interactive system from source code.

COORDINSPECTOR: a tool for extracting coordination data from legacy code

More and more current software systems rely on non trivial coordination logic for combining autonomous services typically running on different platforms and often owned by different organizations. Often, however, coordination data is deeply entangled in the code and, therefore, difficult to isolate and analyse separately. COORDINSPECTOR is a software tool which combines slicing and program analysis techniques to isolate all coordination elements from the source code of an existing application. Such a reverse engineering process provides a clear view of the actually invoked services as well as of the orchestration patterns which bind them together. The tool analyses Common Intermediate Language (CIL) code, the native language of Microsoft .Net Framework. Therefore, the scope of application of COORDINSPECTOR is quite large: potentially any piece of code developed in any of the programming languages which compiles to the .Net Framework. The tool generates graphical representations of the coordination layer together and identifies the underlying business process orchestrations, rendering them as Orc specifications

Extracting and verifying coordination models from source code

Current software development relies increasingly on non-trivial coordination logic for com- bining autonomous services often running on di erent platforms. As a rule, however, in typical non-trivial software systems, such a coordination layer is strongly weaved within the application at source code level. Therefore, its precise identi cation becomes a major methodological (and technical) problem which cannot be overestimated along any program understanding or refactoring process. Open access to source code, as granted in OSS certi cation, provides an opportunity for the devel- opment of methods and technologies to extract, from source code, the relevant coordination information. This paper is a step in this direction, combining a number of program analysis techniques to automatically recover coordination information from legacy code. Such information is then expressed as a model in Orc, a general purpose orchestration language

Towards a Catalog of Usability Smells

This paper presents a catalog of smells in the context of interactive applications. These so-called usability smells are indicators of poor design on an application’s user interface, with the potential to hinder not only its usability but also its maintenance and evolution. To eliminate such usability smells we discuss a set of program/usability refactorings. In order to validate the presented usability smells catalog, and the associated refactorings, we present a preliminary empirical study with software developers in the context of a real open source hospital management application. Moreover, a tool that computes graphical user interface behavior models, giving the applications’ source code, is used to automatically detect usability smells at the model level.

Appraisal of urban rehabilitation literature and projects, including a glossary of terms and a preliminary set of indicators characterising LUDA

LUDA is a research project of Key Action 4 "City of Tomorrow & Cultural Heritage" of the programme "Energy, Environment and Sustainable Development" within the Fifth Framework Programme of the European Commission

Improving Remote Voting Security with Code Voting

One of the major problems that prevents the spread of elections with the possibility of remote voting over electronic networks, also called Internet Voting, is the use of unreliable client platforms, such as the voter's computer and the Internet infrastructure connecting it to the election server. A computer connected to the Internet is exposed to viruses, worms, Trojans, spyware, malware and other threats that can compromise the election's integrity. For instance, it is possible to write a virus that changes the voter's vote to a predetermined vote on election's day. Another possible attack is the creation of a fake election web site where the voter uses a malicious vote program on the web site that manipulates the voter's vote (phishing/pharming attack). Such attacks may not disturb the election protocol, therefore can remain undetected in the eyes of the election auditors. We propose the use of Code Voting to overcome insecurity of the client platform. Code Voting consists in creating a secure communication channel to communicate the voter's vote between the voter and a trusted component attached to the voter's computer. Consequently, no one controlling the voter's computer can change the his/her's vote. The trusted component can then process the vote according to a cryptographic voting protocol to enable cryptographic verification at the server's side.

Automatic assignment of absolute configuration from 1D NMR data

Opposite enantiomers exhibit different NMR properties in the presence of an external common chiral element, and a chiral molecule exhibits different NMR properties in the presence of external enantiomeric chiral elements. Automatic prediction of such differences, and comparison with experimental values, leads to the assignment of the absolute configuration. Here two cases are reported, one using a dataset of 80 chiral secondary alcohols esterified with (R)-MTPA and the corresponding 1H NMR chemical shifts and the other with 94 13C NMR chemical shifts of chiral secondary alcohols in two enantiomeric chiral solvents. For the first application, counterpropagation neural networks were trained to predict the sign of the difference between chemical shifts of opposite stereoisomers. The neural networks were trained to process the chirality code of the alcohol as the input, and to give the NMR property as the output. In the second application, similar neural networks were employed, but the property to predict was the difference of chemical shifts in the two enantiomeric solvents. For independent test sets of 20 objects, 100% correct predictions were obtained in both applications concerning the sign of the chemical shifts differences. Additionally, with the second dataset, the difference of chemical shifts in the two enantiomeric solvents was quantitatively predicted, yielding r2 0.936 for the test set between the predicted and experimental values.

Projecto timecloud: software de gestão de tempo laboral numa plataforma cloud

O presente projecto tem como objectivo a disponibilização de uma plataforma de serviços para gestão e contabilização de tempo remunerável, através da marcação de horas de trabalho, férias e faltas (com ou sem justificação). Pretende-se a disponibilização de relatórios com base nesta informação e a possibilidade de análise automática dos dados, como por exemplo excesso de faltas e férias sobrepostas de trabalhadores. A ênfase do projecto está na disponibilização de uma arquitectura que facilite a inclusão destas funcionalidades. O projecto está implementado sobre a plataforma Google App Engine (i.e. GAE), de forma a disponibilizar uma solução sob o paradigma de Software as a Service, com garantia de disponibilidade e replicação de dados. A plataforma foi escolhida a partir da análise das principais plataformas cloud existentes: Google App Engine, Windows Azure e Amazon Web Services. Foram analisadas as características de cada plataforma, nomeadamente os modelos de programação, os modelos de dados disponibilizados, os serviços existentes e respectivos custos. A escolha da plataforma foi realizada com base nas suas características à data de iniciação do presente projecto. A solução está estruturada em camadas, com as seguintes componentes: interface da plataforma, lógica de negócio e lógica de acesso a dados. A interface disponibilizada está concebida com observação dos princípios arquitecturais REST, suportando dados nos formatos JSON e XML. A esta arquitectura base foi acrescentada uma componente de autorização, suportada em Spring-Security, sendo a autenticação delegada para os serviços Google Acounts. De forma a permitir o desacoplamento entre as várias camadas foi utilizado o padrão Dependency Injection. A utilização deste padrão reduz a dependência das tecnologias utilizadas nas diversas camadas. Foi implementado um protótipo, para a demonstração do trabalho realizado, que permite interagir com as funcionalidades do serviço implementadas, via pedidos AJAX. Neste protótipo tirou-se partido de várias bibliotecas javascript e padrões que simplificaram a sua realização, tal como o model-view-viewmodel através de data binding. Para dar suporte ao desenvolvimento do projecto foi adoptada uma abordagem de desenvolvimento ágil, baseada em Scrum, de forma a implementar os requisitos do sistema, expressos em user stories. De forma a garantir a qualidade da implementação do serviço foram realizados testes unitários, sendo também feita previamente a análise da funcionalidade e posteriormente produzida a documentação recorrendo a diagramas UML.

Relações económicas entre Portugal e Argélia: tradução do code des marchés publics

Orientador: Mestre Alberto Couto