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.

Resources and capabilities approach to online strategy – Multiple-case study of Finnish magazines' online services

Most Finnish periodical magazines have a website, often an online service. The objective of this thesis is to understand the magazines’ resources and capabilities and match them with online strategies’ goals and objectives. The thesis’ theoretical part focuses on explaining and classifying resources, capabilities, goals and objectives, and applying everything into Finnish magazine publishing context. In the empirical part, there is a comparative case study of four magazines. The findings indicate that with cooperating, advertising and community hosting capabilities magazines may utilize their human, brand, content and customer base resources. The resources can be further addressed to reach profitability, customer-centricity and brand congruency goals.

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.

Rahatalous

Suomen Pankin kirjaston rahatalouden kokoelma on maan kattavin ja monipuolisin rahatalouteen ja rahoitusmarkkinoihin painottunut kokoelma. Kokoelmaan kuuluu merkittävä määrä nimekkeitä, joita ei ole hankittu muihin suomalaisiin kirjastoihin. Rahatalouden kokoelma koostuu monografioista, painetuista kausijulkaisuista ja elektronisista lehtitietokannoista. Kokoelma on painottunut tieteelliseen kirjallisuuteen, joka tukee pankissa tehtävää tutkimusta. Lisäksi aineistossa on huomattava määrä yleistajuista kirjallisuutta rahatalouden eri aihealueilta. Rahatalouden kokoelmaan kuuluu monografioita n. 9000 nimekettä (joulukuu 2010). Kokoelma käsittää nimekkeitä useilta eri aihealueilta, kuten rahapolitiikka ja rahateoria (n. 900), valuutat, valuuttajärjestelmät ja valuuttakurssit (n. 1100), pankkitoiminta ja keskuspankit (n. 1300), rahoitusmarkkinat (n. 1700), yleinen talousteoria ja oppihistoria (n. 1300), talouspolitiikka ja -historia (n. 450), hyöty- ja hintateoriat (n. 300), taloudellinen kasvu ja kansantulo (n. 700), suhdanteet (n. 250), julkinen talous ja verotus (n. 400) ja ekonometria (n. 600). Lehtiä kokoelmaan kuuluu n. 300 nimekettä, joista edelleen tilataan 200 nimekettä. Osa lehdistä löytyy painettuna ja osa on käytettävissä kirjastoon hankittujen elektronisten lehtitietokantojen kautta. Kokoelma karttuu pääosin ostojen kautta ja uutta aineistoa hankitaan jatkuvasti. Kokoelmaa on kartutettu systemaattisesti 1950-luvulta lähtien, minkä vuoksi siihen kuuluu merkittävästi vanhempaa aineistoa. Kokoelmaan kuuluvista kirjoista n. 26 % on julkaistu 2000-luvulla ja n. 21 % 1990-luvulla. Varsin suuri osa kirjoista, n. 29 %, on julkaistu 1970- ja 1980-luvulla. Ennen vuotta 1950 julkaistua aineistoa on n. 10 % kokoelmasta. Aineisto on valtaosin englanninkielistä, mutta kokoelmaan kuuluu myös suomen-, ruotsin- ja saksankielisiä nimekkeitä. Monografiat on luokiteltu Suomen Pankin kirjaston oman luokitusjärjestelmän mukaan. Kokoelmaa säilytetään Suomen Pankin kirjaston tiloissa jaettuna avokokoelmaan ja varastokokoelmaan. Aineiston ensisijaisia käyttäjiä ovat pankin oma henkilökunta, mutta kirjasto on avoinna myös kaikille ulkoisille asiakkaille. Kokoelma on lainattavissa muutamia poikkeuksia lukuun ottamatta.

Suomen Pankin julkaisut

Kokoelmaan kuuluu Suomen Pankin julkaisemaa aineistoa 1870-luvulta lähtien. Kokoelma sisältää vuosikertomuksia, vuosikirjoja, tieteellisiä julkaisuja kuten keskustelualoitteita, työpapereita ja muita tutkimusjulkaisuja, Suomen Pankin ennusteita, selvityksiä, raportteja ja lehtiä. Kokoelmaan kuuluu lisäksi taloudellista kehitystä kuvaavia pitkiä tilastosarjoja, joista osa on erillisiä julkaisuja ja osa on ilmestynyt Suomen Pankin muissa julkaisuissa, kuten vuosikirjoissa tai lehdissä. Tilastoihin kuuluvat mm. maksutase-, valuuttakurssi-, rahoitusmarkkina-, arvopaperi- ja korkotilastot sekä hintatasoa kuvaavat ja rahan määrän kehitystä seuraavat tilastot. Kokoelmaan kuuluu myös Suomen Pankista tehdyt historiikit, joista vanhin on vuodelta 1914. Suomen Pankin julkaisuja löytyy sekä painettuna että elektronisena. Lähes kaikki 1990-luvun puolivälin jälkeen ilmestyneet julkaisut on saatavilla elektronisena Suomen Pankin verkkosivujen kautta. Vanhemmat julkaisut on osittain digitoitu, ja tällä hetkellä elektronisena on saatavilla uudempien julkaisujen lisäksi mm. Suomen Pankin keskustelualoitteet, Bank of Finland (Montly) Bulletin ja Suomen Pankin vuosikirjat. Kokoelmassa on yhteensä n. 4000 nimekettä, ja kokoelma karttuu jatkuvasti. Kokoelman muodostavista julkaisuista n. 13 % on ilmestynyt ennen 1950 lukua ja n. 36 % vuosina 1950–1989. Yli 50 % julkaisuista on 1990- ja 2000-luvuilta. Aineisto on valtaosin suomen- ja englanninkielistä, mutta kokoelmaan kuuluu myös ruotsinkielisiä julkaisuja. Kokoelman painettua osaa säilytetään Suomen Pankin kirjaston tiloissa avokokoelmassa. Kirjasto on avoinna ulkoisille asiakkaille, ja Suomen Pankin julkaisut ovat lainattavissa joitakin poikkeuksia, kuten käsikirjoja, lukuun ottamatta. Julkaisuista voi ottaa kopioita maksutta.

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.