Structural, Electronic, and Vibrational Properties of Amino-adamantane and Rimantadine Isomers

We performed a first principles total energy investigation on the structural, electronic, and vibrational propel ties of adamantane molecules, functionalized with amine and ethanamine groups. We computed the vibrational signatures of amantadine and rimanadine isomers with the functional groups bonded to clinic:ill carbon sites By comparing Out results with recent infrared and Raman spectroscopic data, we discuss the possible presence of different isomers in experimental samples.

DFT study of the electronic, vibrational, and optical properties of SnO(2)

We report results on the electronic, vibrational, and optical properties of SnO(2) obtained using first-principles calculations performed within the density functional theory. All the calculated phonon frequencies, real and imaginary parts of complex dielectric function, the energy-loss spectrum, the refractive index, the extinction, and the absorption coefficients show good agreement with experimental results. Based on our calculations, the SnO(2) electron and hole effective masses were found to be strongly anisotropic. The lattice contribution to the low-frequency region of the SnO(2) dielectric function arising from optical phonons was also determined resulting the values of E > (1aSyen) (latt) (0) = 14.6 and E > (1ayen) (latt) (0) = 10.7 for directions perpendicular and parallel to the tetragonal c-axis, respectively. This is in excellent agreement with the available experimental data. After adding the electronic contribution to the lattice contribution, a total average value of E >(1)(0) = 18.2 is predicted for the static permittivity constant of SnO(2).

Electronic Structure and Spectro-Structural Correlations of Fe(III)Zn(II) Biomimetics for Purple Acid Phosphatases: Relevance to DNA Cleavage and Cytotoxic Activity

Purple acid phosphatases (PAPs) are a group of metallohydrolases that contain a dinuclear Fe(II)M(II) center (M(II) = Fe, Mn, Zn) in the active site and are able to catalyze the hydrolysis of a variety of phosphoric acid esters. The dinuclear complex [(H(2)O)Fe(III)(mu-OH)Zn(II)(L-H)](CIO(4))(2) (2) with the ligand 2-[N-bis(2-pyridylmethyl)aminomethyl]-4-methyl-6-[N-(2-pyridylmethyl)(2-hydroxybenzyl) aminomethyl]phenol (H(2)L-H) has recently been prepared and is found to closely mimic the coordination environment of the Fe(III)Zn(II) active site found in red kidney bean PAP (Neves et al. J. Am. Chem. Soc. 2007, 129, 7486). The biomimetic shows significant catalytic activity in hydrolytic reactions. By using a variety of structural, spectroscopic, and computational techniques the electronic structure of the Fe(III) center of this biomimetic complex was determined. In the solid state the electronic ground state reflects the rhombically distorted Fe(III)N(2)O(4) octahedron with a dominant tetragonal compression align ad along the mu-OH-Fe-O(phenolate) direction. To probe the role of the Fe-O(phenolate) bond, the phenolate moiety was modified to contain electron-donating or -withdrawing groups (-CH(3), -H, -Br, -NO(2)) in the 5-position. Tie effects of the substituents on the electronic properties of the biomimetic complexes were studied with a range of experimental and computational techniques. This study establishes benchmarks against accurate crystallographic struck ral information using spectroscopic techniques that are not restricted to single crystals. Kinetic studies on the hydrolysis reaction revealed that the phosphodiesterase activity increases in the order -NO(2)<- Br <- H <- CH(3) when 2,4-bis(dinitrophenyl)phosphate (2,4-bdnpp) was used as substrate, and a linear free energy relationship is found when log(k(cat)/k(0)) is plotted against the Hammett parameter a. However, nuclease activity measurements in the cleavage of double stranded DNA showed that the complexes containing the electron-withdrawing -NO(2) and electron-donating CH3 groups are the most active while the cytotoxic activity of the biomimetics on leukemia and lung tumoral cells is highest for complexes with electron-donating groups.

Lycopodiopsis derbyi Renault from the Corumbatai Formation in the state of Sao Paulo (Guadalupian of Parana Basin, Southern Brazil): New data from compressed silicified stems

Lycopodiopsis derbyi Renault was analyzed on the basis of compressed silicified stems from four Guadalupian outcrops of the Parana Basin (Corumbatai Formation) in the State of Sao Paulo, Southern Brazil. Dichotomous stems have been recorded, and three different branch regions related to apoxogenesis are described. The most proximal region has larger, clearly rhomboidal leaf cushions, with protruding upper edges; the intermediate transitional region also has rhombic leaf cushions, but they are smaller and less elongated than the lower in the same axis; finally, the most distal region reveals only incipient cushions, with inconspicuous infrafoliar bladders; interspersed microphylls were still attached. A well preserved branch representative of this most distal region was sectioned; it has a siphonostelic cylinder similar to that previously described for L derbyi. The cortex, however, shows new traits, such as a short portion of elongated cells between the periderm and the external cortex (or leaf cushion tissue). The stems were apparently silicified prior to their final burial but were probably not transported for long distances. Their final burial may have taken place during storm events, which were common during the deposition of the Corumbatai Formation. These stems are commonly deformed due to compression, mainly because the internal cortical portions rapidly decayed prior to silicification due to their thin-walled tissue, and are therefore not preserved. The common alkalinity of a shallow marine environment such as that in which the Corumbatai Formation was deposited, should mobilize the silica and favors petrifaction. Based on the new data, an emended diagnosis is proposed and a modification of the identification key published by Thomas and Meyen in 1984 for Upper Paleozoic Lycopsida is suggested. (C) 2009 Elsevier B.V. All rights reserved.

Can mass dissociation patterns of transition-metal complexes be predicted from electrochemical data?

The Cooks kinetic method has been very convenient to correlate the relative dissociation rates obtained by collision-induced fragmentation experiments with the energies of two related bonds in molecules and complexes in the gas phase. Reliable bond energy data are, however, not always available, particularly for polynuclear transition-metal complexes, such as the triruthenium acetate clusters of the general formula [Ru(3) (mu(3)-O)(mu-CH(3)COO)(6)(py)(2)(L)](+), where L = ring substituted N-heterocyclic ligands. Accordingly, their gas-phase collision-induced tandem mass spectrometry (CID MS/MS) dissociation patterns have been analyzed pursuing a relationship with the more easily accessible redox potentials (E(1/2)) and Lever`s E(L) parameters. In fact, excellent linear correlations of In(1/2A(L)/A(py)), where A(py) and A(L) are the abundance of the fragments retaining the pyridine (py) and L ligand, respectively, with E(1/2) and E(L) were found. This result shows that those electrochemical parameters are correlated with bond energies and can be used in the analysis of the dissociation data. Such modified Cooks method can be used, for example, to determine the electronic effects of substituents on the metal-ligand bonds for a series of transition-metal complexes. Copyright (C) 2008 John Wiley & Sons, Ltd.

Alphanumeric LCD infrared control via computer’s parallel port

The present work will explain a method to achieve a remote controlled (via IR LED) alphanumeric Liquid Crystal Display. In modern times, the remote access of different devices has become quite popular, therefore, the aim of this project is to provide a useful tool that will integrate common and easy to access devices. The system includes a C language based user interface, an assembly language code for the AT89C51ED2 microcontroller instructions and some digital electronic circuits needed for the driving and control of both the LCD and the infrared communication, as well as the PC with a parallel port. The interaction of all the devices provides a whole system that can be helpful in different applications, or it can be separated into each one of its different stages to take the best advantage as possible.

Clustering Lab value working with medical data

Data mining is a relatively new field of research that its objective is to acquire knowledge from large amounts of data. In medical and health care areas, due to regulations and due to the availability of computers, a large amount of data is becoming available [27]. On the one hand, practitioners are expected to use all this data in their work but, at the same time, such a large amount of data cannot be processed by humans in a short time to make diagnosis, prognosis and treatment schedules. A major objective of this thesis is to evaluate data mining tools in medical and health care applications to develop a tool that can help make rather accurate decisions. In this thesis, the goal is finding a pattern among patients who got pneumonia by clustering of lab data values which have been recorded every day. By this pattern we can generalize it to the patients who did not have been diagnosed by this disease whose lab values shows the same trend as pneumonia patients does. There are 10 tables which have been extracted from a big data base of a hospital in Jena for my work .In ICU (intensive care unit), COPRA system which is a patient management system has been used. All the tables and data stored in German Language database.

Road network and GPS tracking with data processing and quality assessment

GPS technology has been embedded into portable, low-cost electronic devices nowadays to track the movements of mobile objects. This implication has greatly impacted the transportation field by creating a novel and rich source of traffic data on the road network. Although the promise offered by GPS devices to overcome problems like underreporting, respondent fatigue, inaccuracies and other human errors in data collection is significant; the technology is still relatively new that it raises many issues for potential users. These issues tend to revolve around the following areas: reliability, data processing and the related application. This thesis aims to study the GPS tracking form the methodological, technical and practical aspects. It first evaluates the reliability of GPS based traffic data based on data from an experiment containing three different traffic modes (car, bike and bus) traveling along the road network. It then outline the general procedure for processing GPS tracking data and discuss related issues that are uncovered by using real-world GPS tracking data of 316 cars. Thirdly, it investigates the influence of road network density in finding optimal location for enhancing travel efficiency and decreasing travel cost. The results show that the geographical positioning is reliable. Velocity is slightly underestimated, whereas altitude measurements are unreliable.Post processing techniques with auxiliary information is found necessary and important when solving the inaccuracy of GPS data. The densities of the road network influence the finding of optimal locations. The influence will stabilize at a certain level and do not deteriorate when the node density is higher.

Quantified Analysis of the Leakage of Confidential Data

Basic information theory is used to analyse the amount of confidential information which may be leaked by programs written in a very simple imperative language. In particular, a detailed analysis is given of the possible leakage due to equality tests and if statements. The analysis is presented as a set of syntax-directed inference rules and can readily be automated.

Designing a Remote Navigation System

This project involves the design and implementation of a global electronic tracking system intended for use by trans-oceanic vessels, using the technology of the U.S. Government's Global Positioning System (GPS) and a wireless connection to a networked computer. Traditional navigation skills are being replaced with highly accurate electronics. GPS receivers, computers, and mobile communication are becoming common among both recreational and commercial boaters. With computers and advanced communication available throughout the maritime world, information can be shared instantaneously around the globe. This ability to monitor one's whereabouts from afar can provide an increased level of safety and efficiency. Current navigation software seldom includes the capability of providing upto-the-minute navigation information for remote display. Remote access to this data will allow boat owners to track the progress of their boats, land-based organizations to monitor weather patterns and suggest course changes, and school groups to track the progress of a vessel and learn about navigation and science. The software developed in this project allows navigation information from a vessel to be remotely transmitted to a land-based server, for interpretation and deployment to remote users over the Internet. This differs from current software in that it allows the tracking of one vessel by multiple users and provides a means for two-way text messaging between users and the vesseI. Beyond the coastal coverage provided by cellular telephones, mobile communication is advancing rapidly. Current tools such as satellite telephones and single-sideband radio enable worldwide communications, including the ability to connect to the Internet. If current trends continue, portable global communication will be available at a reasonable price and Internet connections on boats will become more common.

PDA, Circulation, and Over-Budget Requests: Harnessing Data to Inform Library Strategies

This article presents the data-rich findings of an experiment with enlisting patron-driven/demand-driven acquisitions (DDA) of ebooks in two ways. The first experiment entailed comparison of DDA eBook usage against newly ordered hardcopy materials’ circulation, both overall and ebook vs. print usage within the same subject areas. Secondly, this study experimented with DDA ebooks as a backup plan for unfunded requests left over at the end of the fiscal year.

PDA, Circulation, and Over-Budget Requests: Harnessing Data to Inform Library Strategies

This article presents the data-rich findings of an experiment with enlisting patron-driven/demand-driven acquisitions (DDA) of ebooks in two ways. The first experiment entailed comparison of DDA eBook usage against newly ordered hardcopy materials’ circulation, both overall and ebook vs. print usage within the same subject areas. Secondly, this study experimented with DDA ebooks as a backup plan for unfunded requests left over at the end of the fiscal year.

The market of academic journals : empirical evidence from data on French libraries

This paper analyzes the demand and cost structure of the French market of academic journals, taking into account its intermediary role between researchers, who are both producers and consumers of knowledge. This two sidedness feature will echoes similar problems already observed in electronic markets – payment card systems, video game console etc - such as the chicken and egg problem, where readers won’t buy a journal if they do not expect its articles to be academically relevant and researchers, that live under the mantra “Publish or Perish”, will not submit to a journal with either limited public reach or weak reputation. After the merging of several databases, we estimate the aggregated nested logit demand system combined simultaneously with a cost function. We identify the structural parameters of this market and find that price elasticities of demand are quite large and margins relatively low, indicating that this industry experiences competitive constraints.

Mudança dos processos de negócios e adequação da TI nas empresas em decorrência da implantação do sistema público de escrituração digital SPED: um estudo de casos múltiplos

Companies have always been organized by processes, often imperceptible to its employees. With the advancement of technology, organizational processes currently run an organization through computers, and thus generate immediate information that is available to each sector. With the objective of seeking business information in real time, the government created the SPED - Public System of Digital, which involves three subsystems, which are the Electronic Invoice, Digital Accounting Bookkeeping and Digital Tax Bookkeeping. This system is revolutionizing the business structures when gathering, in an innovative way, all information and interlinked business processes. For the implementation of SPED, a revision in the organizational processes is required, since the information is generated and is sent online to the government, without mistakes. Thus the study aimed to analyze the change brought about by the implementation of the Public System of Digital SPED in the main business processes. In order to do so, we have performed a multiple case study involving three companies in the state of Para, two operate in wholesale and one explores agribusiness. The Data collection was performed by accounting professionals, IT and managers. According to the results obtained, it was found that in two companies, the IT infrastructure was capable of deploying the new system without major problems, while one company had more difficulties to cope with the new system. However, all companies had to examine its processes to make the customizations needed to fit. It was also observed that there is no IT Governance in two companies. Therefore, we recommend the use of an appropriate model, not only for the implementation of SPED, but as a way to manage and extract better results from investment in information technology

Nanostructured hybrid films containing nanophosphor: Fabrication and electronic spectral properties

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