bluuebunny/crossref_metadata_2025_split huggingface dataset:
The Molecular and Electronic Structure of Tetrasulphur-dinitride; a Study by ab initio Molecular Orbital Methods and Photoelectron Spectroscopy
Authors: Palmer Michael H. , Lau Woon Ming , Westwood Nicholas P. C. 
Published: February 2015

Abstract
The He (I) photoelectron spectrum of gaseous S4N2 is reported, and an assignment is made on the basis of the correlation with ab initio molecular orbital calculations. The latter, based upon the recently optimised geometry of Cѕ symmetry, used both a large basis set of greater than double zeta quality, together with configuration for both the ground state and the ionised states. The Koopmans’ Theorem order gives a reasonable prediction of the order of states for most of the low energy ionised states; beyond IP5 additional states involving excitation processes in conjunction with ionisation were computed. The numerical agreement between the observed IP’s and the CI value is reasonable.
Differential Orbital Expansion in Tetragonal d3 Systems
Authors: Hoggard Patrick E. 
Published: February 2015

Abstract
Matrix elements for interelectronic repulsion, including differential orbital expansion, have been calculated for d3 complexes with tetragonal symmetry. The expansion parameter e influences the overall positions of the five components of the 2Eg and 2T1g states and the separation between 2Eg and 2T1g, but is relatively unimportant with respect to the splittings within those states.
Atomic Structure of Amorphous Metallic Ni81B19
Authors: Lamparter P. , Sperl W. , Steeb S. 
Published: February 2015

The three partial Faber Ziman structure factors as well as the Bhatia Thornton structure factors of the metallic glass Ni81B19 were evaluated by neutron diffraction experiments using the isotopic substitution method. In one of the investigated specimens the isotopic composition of the components was adjusted in such a way as to make it possible to measure directly with one diffraction experiment the correlation between the metalloid atoms. From the three partial pair correlation functions the atomic distances and the partial coordination numbers are determined. The results demonstrate the strong chemical ordering in amorphous Ni81B19. Particularly the distance correlation between the boron atoms turned out to be very pronounced.
The experimental results agree with the main features of a geometrical packing model of soft spheres.
Semiempirical MNDO and UV Absorption Studies on Tautomerism of 2-Quinolones
Authors: Mirek Julian , Syguła Andrzej 
Published: February 2015

Semiempirical MNDO calculations with geometry optimization were carried out for seven 4-X-2-quinolone tautomers (X = H, CH3, Cl, OCH3, N(CH3)2, COOH, COOCH3). The results show that 2-hydroxyquinolines are less stabilized compared to 2-quinoIones than 2-hydroxypyridines vs. 2-pyridones. The earlier estimated correction applied to these MNDO results suggests that 4-X-2-quinolones have lower chemical binding energies than the corresponding 4-X-2- hydroxyquinolines by ca. 2.1-3.3 kcal/mol. It is additionally shown that the substituent in position 4 does not influence significantly the relative stabilities of the tautomers. The results of the calculations are verified by UV absorption studies of diluted decane solutions of 2-quinolones at ca. 120°.
CNDO/S-Cl-1 calculations based on the optimal MNDO geometries were carried out for 4-X-2- quinolone tautomers. The results generally agree well with the experimental data. A disagreement of the data for 4-COOR-2-quinolones is rationalized.
The Determination of Molecular Quantities from Measurements on Macroscopic Systems. I
Authors: Liptay Wolfgang , Wehning Detlev , Becker Jürgen , Rehm Torsten 
Published: February 2015

Abstract
For many molecules the determination of molecular quantities, as electric dipole moments or molar absorption coefficients, has to be based on measurements on solutions or other dense phases. The evaluation of such data is rather involved due to the interactions between neighboring molecules, and taking this into account, a general method is presented. Some quantities appropriate for the description of a macroscopic system (bulk quantities) are defined and their properties are discussed, especially partial molar quantities (PMQ's),which are well known from thermodynamics. To any PMQ some corresponding model molar quantities (MMQ's) can be introduced, each MMQ based on a particular molecular model. The MMQ's are related to the interesting molecular quantities and may allow their estimation. The values of PMQ's can be determined uniquely from experimental data, if the investigated system meets just a very few general requirements, whereas the values of the corresponding MMQ's are generally dependent on the chosen model and hence unique only, if a true model is available. As examples, approximate molecular models are introduced for MMQ's corresponding to the Gibbs energy and to quantities convenient for the evaluation of permittivity, optical absorption and electro-optical absorption measurements.
On the Influence of Microwaves and Static Magnetic Fields on the Recombination of Radical Ions in Reaction Centers of Photosynthetic Bacteria
Authors: Lersch Wilhelm , Ogrodnik Alexander , Michel-Beyerle M. E. 
Published: February 2015

Abstract
Recombination of the bacteriochlorophyll dimer cation and the bacteriopheophytin anion depends on the spin multiplicity of this radical ion pair and can be studied by optical spectroscopy in an external static magnetic field in the absence (MARY) and presence of microwaves (RYDMR). Model calculations of MARY- and RYDMR-spectra are discussed.
Donor-Akzeptor-Komplexe von Halogenidionen mit 1.4-Diiodtetrafluorbenzol/Donor-Acceptor Complexes of Halide Ions with 1,4-Diiodotetrafluorobenzene
Authors: Grebe Jutta , Geiseler Gertraud , Harms Klaus , Dehnicke Kurt 
Published: February 2015

(Ph4P)X as well as (Me4N)X (X = Cl, Br, I) react with 1,4-diiodotetrafluorobenzene in CH2C12 and CH3CN solutions, respectively, to give the donoracceptor complexes (Ph4PM (C6F4I2)Cl2]·4 CH2Cl2 (1), (Ph4P)2[(C6F4I2)Br2]·2 CH2Cl2 (2), (Me4N)[(C6F4I2)Cl] (3), (Me4N)[(C6F4I2)Br]·CH3CN (4), (Ph4P)2[(C6F4I2)3Br2]·4CH2Cl2 (5), (Ph4P)2[(C6F4I2)3I2] (6) and (Me4N)2[(C6F4I2)3I2] (7). All complexes have been characterized by single X-ray crystallographic structure determinations.
1: Space group P1̄, Z = 1, lattice dimensions at 203 K: a = 1090.2(1), b = 1206.2(1), c = 1242.8(1) pm, α = 91,84(1)°, β = 106.60(1)°, γ = 99.84(1)°.
2: Space group P1̄, Z = 1, lattice dimensions at 233 K: a = 1129.7(2), b = 1183.9(1), c = 1293.4(1) pm, α = 65.52(1)°, β = 65.74(1)°, γ = 89.02(1)°.
3: Space group P21/n, Z = 4, lattice dimensions at 243 K: a = 714.8(1), b = 2405.7(3), c = 930.8(1) pm, β = 96.38(1)°.
4: Space group P21/c, Z = 4, lattice dimensions at 203 K: a = 1400.8(1), b = 1669.9(2), c = 795.9(1) pm, β = 102.81(1)°.
5: Space group Pbca, Z = 4, lattice dimensions at 223 K: a = 2106.0(4), b = 1566.8(3), c = 2445.8(4) pm.
6 : Space group P1̄, Z = 1, lattice dimensions at 203 K: a = 1150.9(1), b = 1278.9(1), c = 1292.9(2) pm, α = 65.47(1)°, β = 82.07(1)°, γ = 83.62(1)°.
7: Space group Pbca, Z = 4, lattice dimensions at 223 K: a = 1210.5(5), b = 1429.0(6), c = 2470.3(12) pm.
In all complexes the acceptor molecule C6F4I2 coordinates with the halide donor ions in linear arrangements C-I· · ·X- . In 1 and 2 the halide ions act as terminal donors to form the dianionic species [X· · ·I-C6F4-I· · ·X]2- (X = Cl, Br). Complexes 3 and 4 form polymeric anionic zigzag chains with μ-X- bridges and bond angles I· · ·Cl· · ·I of 77.2° and I· · ·Br· · ·I of 74.3°. Complexes 5 - 7 are characterized by three-dimensional anionic networks via /x3-X- bridging halide ions and μ-bridging 1,4-diiodotetrafluorobenzene molecules.
The Relationship between God and Israel as a Biblical Portrayal of the Bond between God and the Person in the Light of Deuteronomy 1:1–4:43
Authors: Łanoszka Mirosław 
Published: February 2015

As the fifth book of the Pentateuch, Deuteronomy depicts a panoramic synthesis of the entire history of Israel. Consequently, its message is very important for Old Testament theology. Deuteronomy had its origin as a book of God’s Law, communicated to the Israelites by Moses, giving them in a certain way the best guidance possible through the course of their history. The Book of Deuteronomy raises important issues in the life and faith of the Israelites just as they prepare to enter the land of promise. The most important of them is the relationship between God and Israel; that direct connection of Israel’s obedience to the divine law that should be treated as ‘rule of life’ in the Promised Land. Moses’ first address to Israel (Deut 1:1–4:43) allows us to capture generally the essential elements that influence both positively and negatively on forming the vital relationship with God: the only One who can provide for every person a happy life – lived to the full.
Theocentrism in Edith Stein’s (St. Teresa Benedicta of the Cross’s) Late Anthropology
Authors: Guerrero van der Meijden Jadwiga 
Published: February 2015

This article proposes the thesis that Edith Stein’s late anthropology has a theocentric orientation. The threefold structure of a human being consisting of a body, soul and spirit is examined in order to validate the thesis. First of all, the finitude of a human being points out to the eternal being and – consequently – human beings are not conceivable by themselves, without the context of God. Moreover, the hylomorphic union of the body and soul adopted from Aristotelian and Thomistic philosophy is enriched in Stein’s anthropology by the concept of spirit. This results in a threefold structure and is reason enough to suggest man’s iconic similarity to the Trinity. Furthermore, Stein takes over St. Teresa of Avila’s concept of an internal center of the soul, which can be a meeting point between a person and God. The analysis of the soul’s center supports the main thesis.
Geistig behinderte Kinder religiös erziehen – Herausforderungen an Pädagogik und Katechese
Authors: Stala Józef 
Published: February 2015

Special education options are diverse and prepared to meet the needs of children with varying degrees of intellectual disabilities. However, many parents of children with an intellectual disability have a difficult time in organizing the religious educational alternatives for their children. A disabled child needs to be surrounded by catechetical specialist care. In this article, the author points out the pedagogical and catechetical challenges of special education and catechesis. At the beginning, three basic educational environments are presented followed by the major aspects of the Catholic religious education: knowledge of God, prayer, and preparation for the sacrament of Penance and the Eucharist.
Pioneers of the Free Market Economy? Unofficial Commercial Exchange between People from the Socialist Bloc Countries (1970s and 1980s)
Authors: Kochanowski Jerzy 
Published: February 2015

Pioneers of the Free Market Economy? Unofficial Commercial Exchange between People from the Socialist Bloc Countries (1970s and 1980s) The article presents Eastern Central European societies’ transnational strategies of dealing with the domestic «Economics of Shortage» which developed during the 1970s and 1980s. In this context, special emphasis is given to the People's Republic of Poland. East Germans, Poles, Czechs, and Hungarians have crossed the borders into neighboring states since the mid 1950s, but only the 1970s brought a radical quantitative as well as qualitative change. The unofficial «Tourism Trade» evolved into arguably the most used platform for multilateral, transnational communication. The number of participants in this «informal exchange» multiplied due to the liberalization of passport and visa regulations. At least for some participants, geographical horizons and goals likewise changed; they often shifted to the professionally organized increase of profits. During the 1970s, the groundwork was laid for the even less controlled development of the next decade: As the long obvious economic crisis in Poland gradually spread to the ČSSR, the GDR, and Hungary, the unofficial, usually illegal, trade reached its peak. Drawn from this perspective, the year 1989 marks the nearly natural end of a development which undermined and thwarted the norms of state socialism from the very start.
CARACTERÍSTICAS E ORGANIZAÇÃO ESPACIAL DO MUNICÍPIO DE ALTO ALEGRE/RR
Authors: Melo de Souza Felipe , Tolrino de Resende Veras Antônio 
Published: February 2015

RESUMO: O artigo intitulado característica e organização espacial do Município de Alto Alegre, localizado no Estado de Roraima têm como objetivo apresentar algumas considerações relacionadas à percepção visual a partir de uma analise feita através de visita na cidade, apresentado seus pontos importantes na percepção urbana e sua relação com o discurso de alguns autores apresentados no presente artigo, fazendo uma reflexão na produção do espaço do município a partir de seu traçado urbano e de sua flexibilidade junto com seus habitantes.
ARBORIZAÇÃO DOS ESPAÇOS PÚBLICOS: UMA CONTRIBUIÇÃO À SUSTENTABILIDADE URBANA
Authors: Vaz Moraes De Oliveira Marcinéia , Aparecida Rombi De Godoy Rosin Jeane 
Published: February 2015

RESUMO: Cada cidade, em cada localidade, encontra-se inserida em um modelo de vegetação própria - a floresta nativa. As áreas verdes urbanas devem ser apenas extensões da floresta natural; do seu entorno e não uma paisagem totalmente descaracterizada da paisagem natural, onde pode ser verificado uma tendência acentuada no predomínio de espécies exóticas, além de constituir-se em diversas situações no berço das catástrofes ambientais. O presente artigo foi elaborado a partir de levantamentos bibliográficos de dissertações e teses que tratam da qualidade da floresta urbana, de um correto sistema de implantação de áreas verdes e a amenização dos impactos decorrentes da urbanização ao entorno natural das cidades, bem como dos benefícios que a floresta pode trazer ao meio urbano. De acordo com as pesquisas e a atual situação das florestas urbanas brasileiras, se faz necessário entender melhor como deve ser compreendido o verde urbano e os benefícios que uma floresta nativa, quando bem incorporada as áreas urbanizadas, a partir de suas potencialidades, pode trazer à urbanização e ao meio ambiente. Os estudos devem considerar as particularidades de cada malha urbana e do seu bioma, visando à elaboração de possíveis alternativas inovadoras, aptas a configurarem um modelo de floresta urbana mais adequada as peculiaridades de cada região. Palavras-chave: Floresta Urbana. Biodiversidade. Corredor Ecológico.
AUSÊNCIA DE SINCRONIA ENTRE PLANEJAMENTO E A ARBORIZAÇÃO URBANA: UM ESTUDO DE CASO NA AVENIDA RUI BARBOSA EM GARANHUNS – PE
Authors: Maria Severo Chaves Ana , Dos Santos Silva Abraão , Betânia Moreira Amador Maria 
Published: February 2015

RESUMO: Diante do desenvolvimento urbano pode-se perceber grande preocupação com a população, seu bem estar, conforto, saúde entre outros benefícios que o homem urbano precisa ter. Nesse contexto, a introdução da arborização nas cidades por meio, principalmente, da formação de áreas verdes urbanas, como parques, praças, canteiros centrais ou calçadas melhoram a qualidade da vida urbana. Porém a falta de adequação entre o planejamento urbano e a arborização, acaba causando danos ao meio ambiente urbano afetando diretamente a população. Por isso o plantio de árvores nos centros urbanos precisa ser algo planejado, em que seja necessária a realização de estudos envolvendo as espécies arbóreas escolhidas mediante o espaço que vai ser arborizado. Nessa concepção, o presente estudo realizado com foco na arborização do Canteiro Central da Avenida Rui Barbosa em Garanhuns-PE, teve como objetivo diagnosticar a sincronia ou a sua ausência entre o planejamento urbano e a arborização urbana do Canteiro Central da Avenida Rui Barbosa de Garanhuns-PE, identificar as espécies arbóreas de grande e médio porte, bem como quantificar as mesmas. Para isso, adotou-se o método qualitativo, analítico, quantitativo, registros fotográficos e observações in loco. Assim, diagnosticou-se a falta de sincronia entre o planejamento urbano e a maior parte da arborização presente no canteiro, pois a maioria das espécies arbóreas identificadas é exótica e de grande porte, ou seja, inadequadas para espaços pequenos e limitados. Palavras chave: Planejamento urbano. Arborização urbana. Avenida Rui Barbosa.
How Gender Conscious Pedagogy in Higher Education Can Stimulate Actions of Social Justice in Society
Authors: Witt Ann-Katrin , Cuesta Marta 
Published: February 2015

In order to reflect about methods that can generate social justice and democratization, this article emphasises on practical implementations, connected to gender conscious pedagogy. Gender conscious pedagogy aims at overcoming the myth of objectivity, and by questioning through teaching what is considered as common sense and ‘normal’. This entails acting and reflecting on breakthroughs, for example about an understanding of how gender codes influence everyday instances as well as working life. The collected data is based on narratives from alumni students who were asked to memorise and reflect on their gender studies and particularly about how useful this type of knowledge is in connection with everyday and working life - as politician, lecturer, IT-manager, doctoral student etc. The aim of this article is to focus on how teachers support students to be gender confident and as a consequence of that, becoming gender actors outside the university, in working life. Some central questions are: how are gender issues represented and integrated in the different areas of studies; what can teachers do in order to generate equality in the classroom; in what way and how are students given possibilities of understanding, internalizing and discussing gender issues.
North Sea Oil and the Scottish Independence Referendum
Authors: Sen Sanjoy 
Published: February 2015

Guest editorial
On 18 September 2014, the Scottish public will vote on the question, “Should Scotland be an independent country?” With North Sea oil predicted to be the largest sector in an independent Scottish economy, the industry finds itself at the center of a political and economic debate.
First, some basics. The United Kingdom (UK) consists of England, Scotland, Wales, and Northern Ireland. In 1999, a new Scottish Parliament opened with limited devolved powers including health and education. Following its surprise 2011 election victory, the pro-independence Scottish National Party is now delivering on its referendum pledge. Scotland’s population of 5 million forms just 8% of the UK total, but is comparable to that of its prosperous Scandinavian neighbors, including Norway. While well beyond its 2000 peak production, the North Sea oil and gas sector remains valuable; up to a further 24 billion BOE is recoverable. Although substantial in the Scottish context, this forms less than 1% of global reserves. Tax revenues amounted to GBP 11 billion in 2012 while the sector employs 500,000 workers. The resource meets more than 50% of UK hydrocarbon demand, sharply reducing import dependence.
The outlook for the North Sea is mixed. Investment sits at record levels (GBP 13 billion in 2013) as multinationals develop new opportunities in the Atlantic margin (e.g., Total’s Laggan-Tormore project) while smaller independents redevelop mature assets (e.g., Apache’s purchase of BP’s Forties field). Production, however, has tumbled to below 2 million BOEPD and exploration continues to fall.
Approximately 85% of reserves on the UK Continental Shelf (UKCS) lie in waters closest to Scotland. Upon independence, this would account for almost a fifth of Scotland’s national gross domestic product. While much debated publicly, the precise location of the UK-Scotland maritime boundary is less significant in terms of reserves than might be imagined. Arrangements for distinctive island communities in the far north (Orkney and Shetland) require resolution, however. More pertinent to the effect on the oil and gas industry would be new Scottish tax arrangements, treatment of cross-border pipelines, and unitization agreements. In terms of licensing, the Scottish government has pledged to honor existing agreements but provision of tax relief on the sector’s predicted GBP 35 billion of decommissioning liabilities is a source of industry uncertainty.
On the Interplay of Microvasculature, Parenchyma, and Memory in Type 2 Diabetes
Authors: van Bussel Frank C. , Backes Walter H. , Hofman Paul A. , van Oostenbrugge Robert J. , Kessels Alfons G. , van Boxtel Martin P. , Schram Miranda T. , Stehouwer Coen D. , Wildberger Joachim E. , Jansen Jacobus F. 
Published: February 2015

OBJECTIVE
Type 2 diabetes is associated with accelerated cognitive decline, especially regarding memory for which the hippocampus plays an essential role. The pathophysiological mechanisms still remain to be elucidated. The purpose of this study is to examine whether hippocampal microvascular and microstructural changes are related to type 2 diabetes (based on status or based on fasting blood glucose [FBG] levels) and verbal memory performance.

RESEARCH DESIGN AND METHODS
Thirty-nine participants with type 2 diabetes (64.5 ± 6.1 years old) and 34 participants without type 2 diabetes (58.3 ± 9.2 years old) underwent detailed cognitive assessments and 3-Tesla MRI using intravoxel incoherent motion (IVIM) MRI. Multivariate regression analyses controlling for age, sex, education level, BMI, systolic blood pressure, hematocrit level, and relative hippocampal volume were performed to examine associations between hippocampal IVIM measures, type 2 diabetes (status and FBG), and memory performance.

RESULTS
For the microvasculature, blood perfusion volume (f) was larger in participants with type 2 diabetes, f and blood flow (fD*) increased with higher FBG levels, and microvascular pseudodiffusion (D*) and fD*, which are indicative of altered microvasculature, were higher in participants with both relatively high FBG levels and low memory performance. In addition, fD* increased with lower memory performance. For the parenchymal microstructure, the diffusion (D), indicative of injured microstructure, was higher with reduced memory performance.

CONCLUSIONS
In addition to the parenchymal microstructure, especially the microvascular properties of the hippocampus are altered in participants with both type 2 diabetes and memory problems and possibly hint at an underlying vascular mechanism.
Preliminary Unification of Kronsztadt86 Local Vertical Datum with Global Vertical Datum
Authors: Łyszkowicz Adam , Kuczyńska-Siehień Joanna , Biryło Monika 
Published: February 2015

Abstract
The study concerns computation of the gravity potential difference between the Kronsztadt86 datum and the global vertical datum. This method is based on the use of ellipsoidal heights from satellite observations, normal heights obtained from the conducted leveling campaign and quasigeoid/ellipsoid separations computed based on the EGM2008 model. The obtained results indicate that there are substantial differences in the estimated value of the parameter ΔW, computed from three different satellite networks: POLREF, EUVN-DA and ASG-EUPOS. The parameter was determined with sufficient accuracy and the applied systematic error model has low efficiency. The computations reveal that the best value of ΔW for the territory of Poland is 0.43 m2s-2.