Modulating the electronic structure of amino acids: interaction of model lewis acids with anthranilic acid

On the basis of theoretical B3LYP calculations, Yáñez and co-workers (J. Chem. Theory Comput. 2012, 8, 2293) illustrated that beryllium ions are capable of significantly modulating (changing) the electronic structures of imidazole. In this computational organic chemistry study, the interaction of this β-amino acid and five model Lewis acids (BeF1+, Be2+, AlF2(1+), AlF2+, and Al3+) were investigated. Several aspects were addressed: natural bond orbitals, including second order perturbation analysis of intra-molecular charge delocalization and the natural population analysis atomic charges; molecular geometries; selected infrared stretching frequencies (C-N, C-O, and N-H), and selected ¹H-NMR chemical shifts. The data illustrate that this interaction can weaken the H-O bond and goes beyond strengthening the intra-molecular hydrogen bond (N...H-O) to cause a spontaneous transfer of the proton to the nitrogen atom in five cases generating zwitterion structures. Many new features are observed. Most importantly, the zwitterion structures include a stabilizing hydrogen bond (N-H...O) that varies in relative strength according to the Lewis acid. These findings explain the experimental observations of α-amino acids (for example: J. Am. Chem. Soc. 2001, 123, 3577) and are the first reported fundamental electronic structure characterization of β-amino acids in zwitterion form.

Sähköinen jakokirja

Varhaisjakelu ja lehdenjakajan työ on muuttumassa yhä monipuolisemmaksi ja vaikeammin hallittavaksi. Uusien haasteiden myötä vanha paperinen jakokirja kaipaa päivitystä. Sähköisen jakokirjan sekä uudenlaisen jakelun osapuolten välisen viestinvälitysjärjestelmän käyttöönotto helpottaisi, ja nopeuttaisi jakajan jokaöistä työtä. Sähköisen jakokirjan kehityksen jarruna on ollut kannettavien päätelaitteiden kehittymättömyys sekä niiden käytön ongelmat. Sanomalehdenjakajan fyysisesti raskas työ ja kuluttava työympäristö asettavat tiukat vaatimukset käytettävälle sähköisen jakokirjan kannettavalle päätelaitteelle. Tässä diplomityössä toteutetaan automaattisesti päivittyvä sekä helposti muokattavissa oleva sähköinen jakokirja. Sen yhteyteen toteutetaan jakajalle ja jakelupäivystäjälle työympäristöt sekä viestinvälitysjärjestelmä. Lisäksi tutkitaan varhaisjakelua ja sen järjestelmiä, lehdenjakajan työtä sekä erilaisia olemassa olevia jakokirjoja. Diplomityön lopussa kartoitetaan kehitetyn sähköisen jakokirjan jatkokehitystä sekä pohditaan vaihtoehtoja tulevaisuuden sähköiseksi jakokirjaksi. Työn tuloksena on kehitetty jakelujärjestelmä, jota sanomalehdenjakaja ja jakelupäivystäjä käyttävät matkapuhelimella, ja tietokoneella Internetin kautta. Tämän jakelujärjestelmän osana toimivan sähköisen jakokirjan testauksen tulokset olivat jatkokehitystä, ja käyttöönottoa ajatellen erittäin positiiviset.

Basicities of primary arylamines and calculated amine nitrogen electronic charges

Mülliken charges on nitrogen atoms were calculated for several arylamines, utilizing the AM1 Quantum Chemistry method, relating their values to experimental amine pKa . Direct relation between pKa and nitrogen charges was found. The amines energies of protonation, calculated by the same method, also correlate directly with these charges.

Software Licensing: Implementing Electronic Licensing in Medical Technology Company

The purpose of this thesis is to examine software licensing, how a software developer can benefit from it and to define specifications for licensing system of software based medical technology product. The thesis has been divided into theoretical and empirical parts. In the theoretical part the concept of software licensing and different aspects that are connected to it are examined with a help of research material. On the ground of this research, in the empirical part, a licensing system for a medical software product called iCentral is designed. The empirical part is based on interviews, questionnaire and on authors own experience gained while working for the case-company.The thesis has great practical importance for the case-company by proposing both an ideal, and more importantly, practical implementation for a licensing system of a product. Thesis shows that electronic licensing is a viable option to sell medical technology products without a need to revise existing procedures or the enterprise resource system in the case company.

Analysis of the structural and electronic properties of 1-(5-Hydroxymethyl - 4 -[ 5 - (5-oxo-5-piperidin-1-yl-penta-1,3dienyl)-benzo[1,3]dioxol-2-yl] -tetrahydro-furan-2-yl)-5-methyl-1H-pyrimidine-2,4dione molecule

The structural and electronic properties of 1-(5-Hydroxymethyl - 4 -[ 5 - (5-oxo-5-piperidin- 1 -yl-penta- 1,3 -dienyl)-benzo [1,3] dioxol- 2 -yl]-tetrahydro -furan-2 -yl)-5-methy l-1Hpyrimidine-2,4dione (AHE) molecule have been investigated theoretically by performing density functional theory (DFT), and semi empirical molecular orbital calculations. The geometry of the molecule is optimized at the level of Austin Model 1 (AM1), and the electronic properties and relative energies of the molecules have been calculated by density functional theory in the ground state. The resultant dipole moment of the AHE molecule is about 2.6 and 2.3 Debyes by AM1 and DFT methods respectively, This property of AHE makes it an active molecule with its environment, that is AHE molecule may interacts with its environment strongly in solution.

Estimation of standard enthalpy of formation of alkanes in gaseous state by calculating size, structural and electronic parameters in the molecules

A quantitative analysis is made on the correlation ship of thermodynamic property, i.e., standard enthalpy of formation (ΔH fº) with Kier's molecular connectivity index(¹Xv),vander waal's volume (Vw) electrotopological state index (E) and refractotopological state index (R) in gaseous state of alkanes. The regression analysis reveals a significant linear correlation of standard enthalpy of formation (ΔH fº) with ¹Xv, Vw, E and R. The equations obtained by regression analysis may be used to estimate standard enthalpy of formation (ΔH fº) of alkanes in gaseous state.

Supermatrix-hankkeen vahvuudet, heikkoudet, mahdollisuudet ja uhat

Supermatrix on Finnet-liitto ry:n jäsenyritysten hanke, joka tuo nopeiden valokuituyhteyksien avulla erilaisia sähköisiä palveluita kuluttajien koteihin ja yritysten toimipisteisiin. Näitä palveluita ovat mm. virtualisoidut henkilö-kohtaiset tietokoneet, tiedon tallennuspalvelut ja multimediasisältö, kuten teräväpiirtotelevisio. Tässä diplomityössä arvioidaan Supermatrixin palveluiden toteutumis-mahdollisuuksia sekä teknologian, että markkinoiden kannalta. Työn tarkoituksena oli myös laskea virtualisoitujen tietokoneiden avulla tuotetun työpöytäpalvelun tuotantokustannus. Kustannuslaskentaa varten testattiin useiden valmistajien teknologioita, ja parhaimmista vaihtoehdoista laskettiin tuotantokustannukset. Tulevia Supermatrix-operaattoreita varten kehitettiin työkalu, jolla työpöytäpalvelun vaatimien investointien kannattavuus saadaan nopeasti selville. Tuotantohintojen laskelmat osoittavat, että työpöytäpalvelua on taloudelli-sesti mahdollista tuottaa luomaan lisäarvoa nopeille laajakaistayhteyksille. Yrityksissä työpöytien virtualisointi on jo tämän päivän teknologiaa, mutta kuluttaja-asiakkaiden innostuminen palvelusta vaatii uuden markkinan luomisen. Uhkana on, että kuluttajien ostokäyttäytymisen muuttaminen ei onnistu, koska Supermatrix ei tuota fyysisen tuotteen ostamisen tarjoamaa mielihyvää.

Licensing of eResources - views from Denmark's Electronic Research Library (DEFF)

Bo Öhrströmin esitys Kirjastoverkkopäivillä 27.10.2011 Helsingissä.

Development of an automated bench top electronic penetrometer

The aim of this study was to develop a an automated bench top electronic penetrometer (ABEP) that allows performing tests with high rate of data acquisition (up to 19,600 Hz) and with variation of the displacement velocity and of the base area of cone penetration. The mechanical components of the ABEP are: a supporting structure, stepper motor, velocity reducer, double nut ball screw and six penetration probes. The electronic components of ABEP are: a "driver" to control rotation and displacement, power supply, three load cells, two software programs for running and storing data, and a data acquisition module. This penetrometer presented in compact size, portable and in 32 validation tests it proved easy to operate, and showed high resolution, high velocity in reliability in data collection. During the validation tests the equipment met the objectives, because the test results showed that the ABEP could use different sizes of cones, allowed work at different velocities, showed for velocity and displacement, were only 1.3% and 0.7%, respectively, at the highest velocity (30 mm s-1) and 1% and 0.9%, respectively for the lowest velocity (0.1 mm s-1).

Usable Privacy Preservation in Mobile Electronic Personality

Personalised ubiquitous services have rapidly proliferated due technological advancements in sensing, ubiquitous and mobile computing. Evolving societal trends, business and the economic potential of Personal Information (PI) have overlapped the service niches. At the same time, the societal thirst for more personalised services has increased and are met by soliciting deeper and more privacy invasive PI from customers. Consequentially, reinforcing traditional privacy challenges and unearthed new risks that render classical safeguards ine ective. The absence of solutions to criticise personalised ubiquitous services from privacy perspectives, aggravates the situation. This thesis presents a solution permitting users' PI, stored in their mobile terminals to be disclosed to services in privacy preserving manner for personalisation needs. The approach termed, Mobile Electronic Personality Version 2 (ME2.0), is compared to alternative mechanisms. Within ME2.0, PI handling vulnerabilities of ubiquitous services are identi ed and sensitised on their practices and privacy implications. Vulnerability where PI may leak through covert solicits, excessive acquisitions and legitimate data re-purposing to erode users privacy are also considered. In this thesis, the design, components, internal structures, architectures, scenarios and evaluations of ME2.0 are detailed. The design addresses implications and challenges leveraged by mobile terminals. ME2.0 components and internal structures discusses the functions related to how PI pieces are stored and handled by terminals and services. The architecture focusses on di erent components and their exchanges with services. Scenarios where ME2.0 is used are presented from di erent environment views, before evaluating for performance, privacy and usability.

From electronic spare part catalog to eBusiness: Finding the best practices

Companies and organizations business activities rely on information. IT systems that manage master data must provide the highest level of service, world-class scalability and reliable information. This study discusses product information and how it can support the creation of a spare part catalog and the launching of eBusiness. The study consists of a theoretical and empirical part. The theoretical part contains a literature review and a framework for the analysis. For the empirical study two companies were selected and their information management processes were studied and analyzed based on the framework. The empirical results indicate that the challenges the companies face reflect the ones that can be found in the literature study. The results of the empirical study also show that the companies had recognized the issues which need to be developed and had recognized trends in eBusiness and product information management.

A high frequency electronic transducer for multiphase flow measurements

This paper describes an electronic transducer for multiphase flow measurement. Its high sensitivity, good signal to noise ratio and accuracy are achieved through an electrical impedance sensor with a special guard technique. The transducer consists of a wide bandwidth and high slew rate differentiator where the lead inductance and stray capacitance effects are compensated. The sensor edge effect is eliminated by using a guard electrode based on the virtual ground potential of the operational amplifier. A theoretical modeling and a calibration method are also presented. The results obtained seem to confirm the validity of the proposed technique.

Integration of Electronic Commerce and Enterprise Systems

The necessity of EC (Electronic Commerce) and enterprise systems integration is perceived from the integrated nature of enterprise systems. The proven benefits of EC to provide competitive advantages to the organizations force enterprises to adopt and integrate EC with their enterprise systems. Integration is a complex task to facilitate seamless flow of information and data between different systems within and across enterprises. Different systems have different platforms, thus to integrate systems with different platforms and infrastructures, integration technologies, such as middleware, SOA (Service-Oriented Architecture), ESB (Enterprise Service Bus), JCA (J2EE Connector Architecture), and B2B (Business-to-Business) integration standards are required. Huge software vendors, such as Oracle, IBM, Microsoft, and SAP suggest various solutions to address EC and enterprise systems integration problems. There are limited numbers of literature about the integration of EC and enterprise systems in detail. Most of the studies in this area have focused on the factors which influence the adoption of EC by enterprise or other studies provide limited information about a specific platform or integration methodology in general. Therefore, this thesis is conducted to cover the technical details of EC and enterprise systems integration and covers both the adoption factors and integration solutions. In this study, many literature was reviewed and different solutions were investigated. Different enterprise integration approaches as well as most popular integration technologies were investigated. Moreover, various methodologies of integrating EC and enterprise systems were studied in detail and different solutions were examined. In this study, the influential factors to adopt EC in enterprises were studied based on previous literature and categorized to technical, social, managerial, financial, and human resource factors. Moreover, integration technologies were categorized based on three levels of integration, which are data, application, and process. In addition, different integration approaches were identified and categorized based on their communication and platform. Also, different EC integration solutions were investigated and categorized based on the identified integration approaches. By considering different aspects of integration, this study is a great asset to the architectures, developers, and system integrators in order to integrate and adopt EC with enterprise systems.