bluuebunny/crossref_metadata_2025 huggingface dataset:
The UniversAAL Platform for AAL (Ambient Assisted Living)
Authors: Ferro Erina , Girolami Michele , Salvi Dario , Mayer Christopher , Gorman Joe , Grguric Andrej , Ram Roni , Sadat Rubaiyat , Giannoutakis Konstantinos M. , Stocklöw Carsten
Published: February 2015

This article describes the UniversAAL platform, an open platform intended to facilitate the development, distribution, and deployment of technological solutions for Ambient assisted living (AAL). The platform is intended to benefit end users (i.e., assisted persons, their families, and caregivers), authorities with responsibility for AAL, and organizations involved in the development and deployment of AAL services. It consists of an extensive set of resources (some are software and some are models/architectures) aimed at these different groups. The resources are classified into three main groups: runtime support, development support, and community support. The article presents the benefits that can be expected from the widespread adoption of the platform. The article also describes progress on prototype implementations of some of the software resources, and the results of initial evaluations of the platform. The work is partially based on results from earlier European Union-funded research projects in the area.
Formen von Konsumption, Lebensstilen und Öffentlichkeiten von Homer bis Theognis
Authors: Ulf Christoph
Published: February 2015

Der nicht nur auf die Nutznießung materieller Güter zu beschränkende Begriff der Konsumption wird außerhalb der Altertumswissenschaften seit längerem erfolgreich dazu benutzt, um unterschiedliche Lebensstile mit ihren jeweiligen Lebenssituationen kausal in Verbindung zu bringen. In diesem Artikel wird der Begriff auf den Umgang mit Texten, Prestigegütern und sozialen Regeln angewandt. Als Beispielsfälle dienen die in die Ilias eingegangenen ‚orientalischen‘ Texte, die von Sappho und Xenophanes unterschiedlich bewerteten lydischen Güter und das Verständnis sozialer Regeln bei Theognis, um ausgehend von der in den homerischen Epen festzustellenden ‚Relativität des Besten‘ Typen von Konsumption voneinander abzugrenzen und dabei auch den jeweiligen Spielraum für die Gestaltung von Lebensstilen zu umschreiben.
Pyrokausis: Its meaning and function in the organisation of the Macedonian army
Authors: Chrysafis Charalampos I.
Published: February 2015

This article aims to explain what the word pyrokausis means, which is only found in the text of the military diagramma of Philip V concerning the recruitment on the Macedonian kingdom. The purpose is to show that, contrary to the prevalent opinion, the oikos/oikia – the basic recruitment unit in the Macedonian kingdom (one oikos/oikia provides one soldier) – is not equivalent with the concept pyrokausis. Based on the information that are provided by the text of that inscription, and other sources which are listed and referred to the internal organization of the Macedonian army, the article concludes that the pyrokausis is another name for lochos, the basic military unit in the formation.
Soil quality, social status and locatio-conductio
Authors: Cordovana Orietta Dora
Published: February 2015

The main aim of this paper is the analysis of the legal and epigraphic evidence for lease contracts in land tenure, with particular reference to the second and third centuries AD. Against the monolithic interpretation of the locatio conductio as the prototype of colonatus and emphyteusis contracts – with its assumption of continuity and sequential development – this paper gives evidence of the simultaneity of different letting and hiring contracts in agrarian contexts. By focusing on the agents involved in the legal transactions, we can distinguish different conditions pro qualitate personarum et rerum which characterized various locatio conductio contracts in the agrarian domain in terms of different onera and iura. Land tenure contracts have generally been analysed from the perspective of private law; taking due account of public ownership in demesne, however, will necessitate a different approach to the definition of some of the ‚public law‘ aspects of land tenure contracts.
Estudio sobre la responsabilidad derivada de la gestión del patrimonio público de municipios y colonias
Authors: de Castro-Camero Rosario
Published: February 2015

A wrong administration of the pecunia communis had serious patrimonial consequences for the local magistrates in charge of it. This liability was demanded independently from the subjective intention or the diligent behavior of the magistrates. When they finish their management, they should hand in an account report and face an eventual popular action if it weren’t satisfactory. In this paper, the sort of liability, that these magistrates had, and also its proximity to the tutor’s one in regard with his pupil’s heritage, that in the private law area was required, are analyzed.
Crystal structure of fac-tricarbonyl-2-((E)-(3-amino-2-hydroxypropylimino) methyl)phenol rhenium(I) toluene solvate, C33H34N4O10Re2
Authors: Habarurema Gratien , Gerber Thomas I. A. , Hosten Eric C. , Betz Richard
Published: February 2015

C33H34N4O10Re2, monoclinic, I2/a (no. 15), a = 20.8170(6) Å, b = 7.8774(3) Å, c = 21.8896(6) Å, % = 110.596(2)°, V = 3360.2 Å3, Z = 4, Rgt(F) = 0.0166, wRref(F2) = 0.0351, T = 200 K.
Redetermination of the crystal structure of bis(N-methyl-N-phenyldithiocarbamato- κ2S,S’)copper(II), C16H16CuN2S4
Authors: Onwudiwe Damian C. , Strydom Christien A. , Hosten Eric C.
Published: February 2015

C16H16CuN2S4, monoclinic, P21/n (no. 14), a = 7.6067(2) Å, b = 6.5835(2) Å, c = 18.5042(5) Å, β = 97.2900(10)°, V = 919.2 Å3, Z = 2, Rgt(F) = 0.0243, wRref(F2) = 0.0626, T = 200 K.
Crystal structure of the photochromic compound 1-(2-cyano-1,5-dimethyl- 4-pyrryl)-2-(2-methyl-5-formyl-3-thienyl)-3,3,4,4,5,5-hexafluorocyclopent- 1-ene, C18H12F6N2OS
Authors: Zheng Chunhong , Fan Congbin , Pu Shouzhi
Published: February 2015

C18H12F6N2OS, monoclinic, P21/c (no. 14), a = 16.435(1) Å, b = 12.9012(9) Å, c = 8.6788(5) Å, β = 90.007(4)°, V = 1840.2 Å3, Z = 4, Rgt(F) = 0.0531, wRref(F2) = 0.1399, T = 293 K.
Diaryl-substituted carboranes as inhibitors of hypoxia inducible factor-1 transcriptional activity
Authors: Nakamura Hiroyuki , Tazaki Lisa , Kanoh Daisuke , Sato Shinichi
Published: February 2015

Diaryl-substituted carboranes, as a new class of HIF-1α inhibitors, were synthesized from the corresponding diaryl-substituted alkynes by decaborane coupling. The microwave-irradiated conditions with a combination of N,N-dimethylaniline and chlorobenzene were effective to obtain the diaryl-substituted carboranes in good to high yields. Among the compounds synthesized, compounds 1a and 1d showed significant inhibition of HIF-1 mediated transcriptional activity under hypoxia. Both compounds similarly suppressed hypoxia-induced HIF-1α accumulation in a concentration-dependent manner without affecting HIF-1α mRNA expression.
Acyl chloride carbon insertion into dicarbaborane cages – new route to tricarbollide cages
Authors: Štíbr Bohumil
Published: February 2015

Reactions between thearachno-6,9-C2B8H14dicarbaborane and acyl chlorides, RCOCl, in the presence of amine bases in CH2Cl2, followed by acidification with conc. H2SO4at 0 °C, generate in high yields a series of neutral alkyl and aryl tricarbollides of structure 8-R-nido-7,8,9-C3B8H11(where R=alkyls and aryls). These skeletal alkylcarbonation (SAC) reactions are consistent with an aldol-type condensation between the RCO group and open-face dicarbaborane hydrogen atoms, which is associated with the insertion of the acyl chloride RC unit into the structure under elimination of three extra hydrogen atoms as H2O and HCl. The reactions thus result in an effective cross-coupling between R and the tricarbollide cage. High-temperature reactions between 8-Ar-nido-7,8,9-C3B8H11(where Ar=Ph, 1-C10H7, and 2-C10H7) compounds and [CpFe(CO)2]2produced the first types of monoaryl substituted twelve-vertex ferratricarbollide complexes of general constitution [1-(CpFe)-closo-ArC3B8H10] with three different arrangements of cluster carbon vertexes. The Fe-complexation is accompanied by extensive rearrangement of the cluster carbon atoms over the twelve-vertex cage and the complexes isolated can be regarded as ferrocene analogues.
R&D Cooperation in Regular Networks with Endogenous Absorptive Capacity
Authors: Correani Luca , Garofalo Giuseppe , Pugliesi Silvia
Published: February 2015

In this paper we analyze how firms’ R&D investment decisions, firms’ profits and social welfare are affected by absorptive capacity; that is, the ability of a firm to learn from other collaborating firms. The model developed is a strategic regular network where firms have the opportunity to form pair-wise collaborative links with other firms and then compete à la Cournot. Different to the existing literature, we find that firms’ R&D efforts could increase or decrease with the degree of the network, depending on the level of absorptive capacity, the market size and the network dimension. In particular, in the case of small market size and low learning effect, the connection between firms drives up research investments. Moreover, if absorptive capacity is sufficiently low, the research collaboration between firms turns out not to be desirable from a private point of view while, in line with the existing literature, social efficiency requires a complete or intermediate level of collaborative activity. We also show that the complete network is pair-wise stable and socially optimal for an intermediate level of spillover intensity, while the empty network maximizes firms’ profits when absorptive capacity is small, yet it is not pair-wise stable.
The Corporate Governance Movement, Banks, and the Financial Crisis
Authors: Cheffins Brian R.
Published: February 2015

This Article discusses why a “corporate governance movement” that commenced in the United States in the 1970s became an entrenched feature of American capitalism and describes how the chronology differed in a potentially crucial way for banks. The Article explains corporate governance’s emergence and staying power by reference to changing market conditions and a deregulation trend that provided executives with unprecedented managerial discretion as the twentieth century drew to a close. With banking the historical pattern paralleled general trends in large measure. Still, while the “imperial” CEO who achieved prominence in the 1980s became outmoded for the most part after corporate scandals at the start of the 2000s, this was not the case with large financial companies. The continued boldness of “star” CEOs in the financial services industry plausibly contributed to the market turmoil of 2008, but the financial crisis emphatically ended the corporate governance “free pass” banks had enjoyed.
Officers’ and Directors’ Liability Under German Law — A Potemkin Village
Authors: Wagner Gerhard
Published: February 2015

The liability regime for officers and directors of German companies combines strict and lenient elements. Officers and directors are liable for simple negligence, they bear the burden of proof for establishing diligent conduct, and they are liable for unlimited damages. These elements are worrisome for the reason that managers are confronted with the full downside risk of the enterprise even though they do not internalize the benefits of the corporate venture. This overly strict regime is balanced by other features of the regime, namely comprehensive insurance and systematic under-enforcement. Even though the authority to enforce claims against the management is divided between three different actors - the supervisory board, the shareholders assembly, and individual shareholders - enforcement has remained the exception. Furthermore, under the current system of Directors’ and Officers’ (D&O) liability insurance, board members do not feel the bite of liability as they are protected by an insurance cover that is contracted and paid for by the corporation. Thus, the current German system may combine the worst of two worlds, i.e., the threat of personal liability for excessively high amounts of damages in exceptional cases, and the practical irrelevance of the liability regime in run-of-the-mill cases. The present Article analyzes the shortcomings of the present regime and submits proposals for reform.
Quack Corporate Governance, Round III? Bank Board Regulation Under the New European Capital Requirement Directive
Authors: Enriques Luca , Zetzsche Dirk
Published: February 2015

After a crisis, broad and sweeping reforms are enacted to restore trust. Following the 2007-2008 Great Financial Crisis, the European Union has engaged in an ambitious overhaul of banking regulation. One of its centerpieces, the 2013 Fourth Capital Requirements Directive (CRD IV), tackles, amongst other things, the perceived pre-crisis failings in the governance of banks. We focus on the provisions that are aimed at reshaping bank boards’ composition, functioning, and their members’ liabilities, and argue that they are unlikely to improve bank boards’ effectiveness or prevent excessive risk-taking. We criticize some of them for mandating solutions, like board diversity and the separation of chairman and CEO, that may be good for some banks but are bad for others, in the absence of any convincing argument that their overall effect is positive. We also criticize enhanced board liability by showing that it may increase the risk of herd behavior and lead to more serious harm in the event of managerial mistakes. We also highlight that the push towards unfriendly boards will negatively affect board dynamics and make boards as dysfunctional as when the CEO dominates them. We further argue that limits on directorships and diversity requirements will worsen the shortage of bank directors, while requirements for induction and training and board evaluation exercises will more likely lead to tick-the-box exercises than under the current situation in which they are just best practices. We conclude that European policymakers and supervisors should avoid using a heavy hand, respectively, when issuing rules implementing CRD IV provisions with regard to bank boards and when enforcing them.
Brave New World: A Proposal for Institutional Investors
Authors: Hannes Sharon
Published: February 2015

The purpose of this Article is to consider a novel framework for institutional shareholders’ activism in the United States. This new activism framework would be aimed at improving, at minimal costs, the performance of the portfolio companies in which institutional shareholders invest. The Article begins by laying out this new activism framework and then compares the proposed framework with the prevalent mode of activism through hedge funds. The Article concludes with a discussion of certain implementation challenges, and calls for future research into the proposed activism framework.
Three-Dimensional Reciprocal Form Factors and Momentum Densities of Electrons from Compton Experiments I. Symmetry-Adapted Series Expansion of the Electron Momentum Density
Authors: Heuser-Hofmann Eberhard , Weyrich Wolf
Published: February 2015

All methods of reconstruction of the electron momentum density from Compton scattering data are based on a series expansion of this density in terms of symmetry-adapted surface spherical harmonics (polyhedral harmonics). Owing to the improvements of γ-ray and X-ray Compton spectrometers during the last few years, measurements of Compton spectra of single crystals in a shorter time and with higher angular resolution have become feasible. Therefore, in addition to the current studies, an increased number of investigations of a greater variety of crystals with large sets of directional data will soon be performed. This work is at first concerned with the accurate and efficient computation of associated Legendre functions of the first kind, Pm
, with high l and m and for the whole range of their real argument, which are needed for the description of data with high angular resolution. We further show that electron momentum densities obey Laue-class symmetries in the case of crystals and point-group symmetries with an inversion centre in general, in absence of external magnetic fields. All necessary information about the polyhedral harmonics belonging to the totally symmetric representations of these point groups is given, with particular emphasis on the group Oh for which the hexoctahedral harmonics with l ≦ 20 are displayed graphically. In addition, the locations of the extrema on the unit sphere are tabulated.
A Molecular Dynamics Study of the Structure of an LiCl · 4 H2O Solution
Authors: Bopp Philippe , Okada Isao , Ohtaki Hitoshi , Heinzinger Karl
Published: February 2015

A study of the structure of a 13.9molal aqueous LiCl solution has been performed by MD simulation. An improved central force model was used for water. The ion-water interactions were derived from ab initio calculations, while the ion-ion interactions were described by charged Lennard-Jones spheres. The structure function obtained from the simulation agrees reasonably well with that of X-ray diffraction. The number of first neighbour water molecules around an Li+ is estimated to be about 5, as compared with a coordination number of about 4 derived from X-ray measurements. A small amount of contact ion pairs is suggested to exist. The O - H distance is increased by about 0.014 Å relative to pure water, resulting in a red shift of the O - H stretching frequency of about 300 cm-1.
Thermodynamics of Ag0-Solvation in Molten Silver Halides, Doped with Metal Halides
Authors: Weil Konrad G.
Published: February 2015

From the temperature dependence of the solubility of silver in its molten halides, the thermodynamic functions ΔHsolv and ΔSsolv are calculated. They depend strongly on the presence and concentration of mono- and divalent cations. A possible structure breaking effect of these ions is discussed.
The Effect of Structural Changes on the Polarizability and Second Hyperpolarizability in Some Benzene Isomers and Their Anions
Authors: Waite J. , Papadopoulos M. G.
Published: February 2015

The polarizability and second hyperpolarizability of fulvene, dimethylene-cyclobutene, trimethylene- cyclopropane, bicyclopentadiene-propane, bicyclopentadiene-propene, Dewar benzene, benzvalene and several of their anions are computed, employing a CNDO coupled Hartree-Fock procedure. The interaction of the lone pair on the anionic center with double and single bonds, the HOMO-LUMO gap, and substituent effects are employed to illuminate the structurepolarization relationship. An approximate, computationally found formula for the second hyperpolarizability is proposed.
An Upper Limit for Birefringence in the Boundary Layer of a Heat Conducting Gas
Authors: van Houten H. , von Marinelli W. A. , Beenakker J. J. M.
Published: February 2015

The Waldmann-Vestner theory for boundary layer effects in polyatomic gases in the nearhydrodynamic regime predicts that in a rarefield heat conducting gas the boundary layers will be birefringent due to the presence of second rank angular momentum polarization. An experiment has been set up in order to measure the birefringence as a function of the distance to the boundary. However, no effect could be detected for N2 and C02 within the sensitivity of the experiment. This corresponds to an upper limit for the birefringence, which is a factor 6 smaller than expected. These results are in contrast to the qualitative data reported earlier in the literature; no conclusions can be drawn, however, about the validity of the Waldmann-Vestner theory.
A 94 GHz EPR Spectrometer with Fabry-Perot Resonator
Authors: Haindl E. , Möbius K.
Published: February 2015

An EPR spectrometer is described working in the 94 GHz (W-band) frequency range. It comprises a Fabry-Perot type microwave resonator connected to a conventional microwave bridge, a phase lock loop for microwave frequency stabilization, and a superconducting magnet. The improved separation of W-band spectra from two sites with only slightly different g-factors is demonstrated using an α-bromo radical in an X-irradiated 5-bromodeoxyuridine single crystal as example.
Effective Interactions of Relativisic Composite Particles in Unified Nonlinear Spinor-Field Models. II
Authors: Stumpf H.
Published: February 2015

Unified nonlinear spinor field models are selfregularizing quantum field theories in which all observable (elementary and non-elementary) particles are assumed to be bound states of fermionic preon fields. Due to their large masses the preons themselves are confined. In preceding papers a functional energy representation, the statistical interpretation and the dynamical equations were derived. In this paper the dynamics of composite particles is discussed. The composite particles are defined to be eigensolutions of the diagonal part of the energy representation. Corresponding calculations are in preparation, but in the present paper a suitable composite particle spectrum is assumed. It consists of preon-antipreon boson states and threepreon- fermion states with corresponding antifermions and contains bound states as well as preon scattering states. The state functional is expanded in terms of these composite particle states with inclusion of preon scattering states. The transformation of the functional energy representation of the spinor field into composite particle functional operators produces a hierarchy of effective interactions at the composite particle level, the leading terms of which are identical with the functional energy representation of a phenomenological boson-fermion coupling theory. This representation is valid as long as the processes are assumed to be below the energetic threshold for preon production or preon break-up reactions, respectively. From this it can be concluded that below the threshold the effective interactions of composite particles in a unified spinor field model lead to phenomenological coupling theories which depend in their properties on the bound state spectrum of the self-regularizing spinor theory.
Electronic Structure of a Single Hydrogen Centre in Magnesium Crystals
Authors: Duscher R. , Maichle J. K.
Published: February 2015

In the present work, the problem “hydrogen storage in metals” is treated with the aid of the so-called New Tamm-Dancoff (NTD) procedure. We employ this method in lowest approximation for the evaluation of the electronic energy difference eigenvalue between a metal crystal with and without hydrogen centre. As an example we use Magnesium with hexagonal structure. For this system we calculate the difference eigenvalue with dependence on the displacement of the nearest neighbours and next nearest neighbours of the hydrogen centre, respectively. Finally we calculate the radial electron density distribution in the environment of the proton.
Group Theoretic Approach to the Exponential Cosine Screened Coulomb Potential
Authors: Roy Barnana
Published: February 2015

Perturbation method, using the properties of SO (2,1) algebra is applied to get a simple analytical formula for energy eigenvalues of the exponential cosine screened Coulomb potential.
The Energy Dependence of the Imaginary Nuclear Potential
Authors: Hefter Ernst F.
Published: February 2015

Recently the inverse mean field method (Imefim) has been shown to lead to a specific energy dependence of the real central nuclear part, V, of the optical model potential for nucleon-nucleus scattering. Proceeding from V towards the imaginary volume term of the potential, Wυ, application of conservation laws yields a specific energy dependence for Wυ. It compares favourably with heuristic potentials.
The Stability of Rare Gas Clusters by Ionization
Authors: Polymeropoulos E. E. , Löffler S. , Brickmann J.
Published: February 2015

Computer simulations of the dissociation dynamics of argon and xenon neutral and singly charged clusters with 5 - 20 atoms were performed. It is shown that the stability of clusters with ‘magic numbers’ of atoms (n = 19 for argon, and n = 13,19 for xenon) as found in TOF mass spectra, is more enhanced by ionization than that of their neighbours, indicating the importance of the ionization for the cluster size distribution found in experiments.
Molar Volume of Molten Binary CaCl2-NaCl, LaCl3-NaCl, and LaCl3-CaCl2 and Ternary LaCl3-CaCl2-NaCl Systems
Authors: Igarashi K. , Iwadate Y. , Ohno H. , Mochinaga J.
Published: February 2015

Molar volumes of molten CaCl2-NaCl, LaCl3-NaCl, LaCl3-CaCl2 and the quasi-binary systems LaCl3-nNaCl · mCaCl2 (mole ratio n : m = 1:3.2, 1:1, and 2.6:1) have been measured by the dilatometric method, and expressed as functions of both temperature and mole fraction by means of least squares regression. The molar volumes of molten LaCl3-NaCl and LaCl3-CaCl2 showed positive and negative deviations, respectively, from additivity, while CaCl2-NaCl and the three quasi-binary systems satisfied approximately the additivity. The isotherm of molar volume for ternary LaCl3-CaCl2-NaCl system at 900 °C was represented according to the isotherms of three binary and three quasi-binary systems.
Einstein Condensation in a Macroscopic Field
Authors: Brendle Rainer
Published: February 2015

A new kind of thermodynamic limit is given for the model of an ideal Boson gas which scales the supports of the local Weyl operators into infinitesimal regions leaving the external potential fixed. A technical assumption in a paper of Davies on this subject is derived from geometrical arguments. The spatial distribution of the condensate density is calculated for an arbitrary potential being bounded from below. This is used for a simple qualitative explanation of the Helium film effect.
Molekülinterne Dipolorientierung und dielektrische Absorption in verdünnter Lösung bei Mikro- und Submillimeterwellen. III. Methyläther
Authors: Klages Gerhard
Published: February 2015

The dielectric loss of seven aromatic ethers (anisole, 1,2- and 1.4-dimethoxybenzene, 4-methylanisole, 4-chloranisole, 1- and 2-naphtholmethylether) and of three aliphatic ethers has been measured at 20 °C in very dilute solutions of aliphatic solvents (n-heptene, cyclohexene and decalin). The microwave frequencies used cover 2 to 70 GHz, in the far infrared region (FIR), wave numbers 40 to 300 cm-1 have been available. All microwave spectra of loss factor ε´´ are analysed in terms of two or three absorption areas by fitting dispersion steps and Debye relaxation times and employing non-zero correlation times of angular momentum. On the other hand, Lorentz curves are fitted to the FIR absorption spectra of α (ν̄). The dispersion step got from the dielectric loss spectra now measured includes all orientation processes of the permanent molecular dipole, and it agrees with the value obtained by the so called optical method. There are about 10% of the step which belong to the FIR absorption. In aromatic ethers the methoxy group is partly hindered to rotate, in the naphthol compounds to even a higher degree. This fact is discussed concerning mesomerism and steric hindrance. All studied methyl ethers show a characteristic resonance near 100 cm-1, which is suggested to be due to a rotational oscillation of the group.
Molecular Dynamics Study of the Effect of Pressure on an Aqueous NaCl Solution
Authors: Jancsó G. , Heinzinger K. , Bopp P.
Published: February 2015

Molecular dynamics simulations of a 2.2 molal NaCI solution at room temperature and pressure of 1 bar and 10 kbar have been performed employing a modified version of the central-force model of water. The changes in the structural and dynamical properties of the solution resulting from the increase in pressure are reported. The effect of ions on the self-diffusion coefficients of hydration and bulk water and on the IR spectroscopical properties of the solution is also discussed and compared with the available experimental data.
Xα-SW-Rechnungen an Trimethylaluminium und Trimethylboran
Authors: Schilder Helmut , Schleker Wolfgang
Published: February 2015

SCF Xα scattered wave calculations with tangent spheres have been performed for trimethylaluminium and trimethylborane. The HOMO (e´-symmetry) is found to be central atom-carbon bonding; the π-MOs contribute only little at aluminium and boron. The partial charges on the central atoms are positive (aluminium more positive than boron). Using the concept of the transition state, eigenvalues are obtained which compare with experimental ionization energies.
Solvation of Coordinatively Saturated Metal Complexes of Nitrogen Ligands
Authors: Kitaigorodskii A. N. , Belyaev A. N.
Published: February 2015

1H NMR shifts were measured for ten organic compounds L in solutions containing paramagnetic bis[hydrotris(l-pyrazolyl)borato]cobalt(II), Co(HBpz3)2. The observed paramagnetic shifts were accounted for by pseudo-contact interactions in the outer-sphere adducts of Co(HBpz3)2 · L. From the concentration dependence of the induced shifts, the thermodynamic parameters of the outer-sphere complexation were determined. It is shown that a simple electrostatic model of Co(HBpz3)2 solvation is not consistent with the experimental results. Comparison of the data for pyrazolylborate and β-diketonate transition metal complexes showed that the specificity of the outer-sphere solvation depends to a large extent on the nature of the first coordination sphere ligands. Co(HBpz3)2 induces anomalous shifts of the signals of NMR standards. It is necessary to assume a specific interaction between the standards and Co(HBpz3)2.
The Reaction of CH2OH Radicals with O2 Studied by Laser Magnetic Resonance Technique
Authors: Dóbé S. , Temps F. , Böhland T. , Wagner H.Gg.
Published: February 2015

The reaction of CH2OH with O2 was studied in an isothermal flow system at 296 K. A rate coefficient, K1(296 K) = (6.4 ± 1.5) x 1012 cm3 mol-1 s-1, has been determined for the overall reaction

CH2OH + O2 → product(s) (1)

by monitoring the decay of the LMR signal of the CH2OH radical. A value of (6.3 ± 2.8) x 1012 cm3 mol-1 s-1 has been obtained for the overall rate coefficient by following the formation of the product HO2 radicals in the specific reaction channel

CH2OH + O2 -> HO2 + CH2O . (1a)

No dependence on pressure of k1 observed in the pressure range 0.69≦ P/mbar ≦ 6.50 studied. A complex mechanism has been proposed for the formation of HO2 and CH2O in the reaction.
On the Validity of the Mulliken-Type Model in Describing the Benzene-Tetracyanoethylene Complex
Authors: Ciosłowski J. , Turek A. M.
Published: February 2015

The validity of the classical Mulliken model of electron donor-acceptor complexes is examined for the benzene-tetracyanoethylene (TCNE) complex. Some theoretical predictions based on this model are verified by means of the CNDO/S CI-l method. The observed discrepancies are analysed with the aid of configuration analysis. The Mulliken model is shown to be too crude for a quantitative description of the benzene-TCNE supermolecule. A comparison between the experimental and theoretical data is made.
CNDO/S-CI-Rechnungen zum Circulardichroismus von Disulfidbrücken in Proteinen im nahen UV
Authors: Niephaus Herbert , Schleker Wolfgang , Fleischhauer Jörg
Published: February 2015

CNDO/S-CI-calculations of rotational strengths of the disulfide moieties in Ribonuclease A, 2-zinc- and 4-zinc-insuline-dimers based on X-ray data have been performed. Appropriate R2S2- conformations (R = H, CH3 , C2H5 , CH2CH(NH2)CHO) have been considered as models for the disulfide linkages.

The sign of the calculated rotatory strength of the longest wavelength transition coincides in most cases with that predicted by the quadrant rule for disulfides. For dihedral angles near 90° the energies of the two longest wavelength transitions are found to be nearly degenerate. However there is a net contribution of their rotatory strengths whereas with the quadrant rule this is expected to be negligible.
Preferred Conformations of Pivalophenone, (2-Pivaloyl)- and (2-Aroyl)-furans, (2-Pivaloyl)- and (2-Aroyl)-thiophens, (2-Pivaloyl)- and (2-Benzoyl)-selenophen, and their Sulphur Analogues
Authors: Lumbroso Henri , Andrieu Claude G.
Published: February 2015

Analysis of the dipole moments of the title compounds enables to elucidate their preferred conformations in benzene solutions. 2,2-Dimethylindan-l-one and -1-thione, 4,5-dihydro-5- methylcyclopenta[b]thione-6-one and -6-thione were taken as models for comparisons. In this work, thirty-eight dipole moments are measured and interpreted comprehensively.
Magnetoelastic Interactions in the Hexagonal Belorizky Model
Authors: Baķ Z.
Published: February 2015

The theory of dynamical magnetoelasticity in the hexagonal Belorizky model is presented in this paper. We show that the interaction of spins with lattice vibrations gives rise to multiaxis anisotropic biquadratic exchange. It is shown that this anisotropy favours some directions and can stabilize three-sublattice ordering of the system. Formulae for low-temperature spin wave spectra were obtained within the framework of the Dyson-Maleev transformation.
A Deuteron NMR Study on the Rotational Dynamics and the Orientation of Benzene Molecules Adsorbed on Graphite and Boron Nitride
Authors: Boddenberg B. , Grosse R.
Published: February 2015

The 52.7 MHz deuteron (2H) solid state NMR spectra of benzene-d6 adsorbed on microcrystalline boron nitride and on two graphitized carbon blacks (G raphon and Sterling MT) were measured at temperatures between 75 and 120 K. Both on boron nitride and on the graphitized carbons the benzene molecules exhibit hexad axis rotation which is fast on the NMR time scale. From the spectra of benzene on the graphitized carbon blacks it is deduced that the molecules are oriented with their planes parallel to the graphite basal planes exposed. At the deuteron sites the shielding tensor which is set up by the action of the static field on the susceptibility tensor of the graphite microcrystallites possesses a shielding anisotropy of + 150 ppm and + 200 ppm for the Graphon and Sterling MT blacks, respectively.
The Separating Mechanisms in Poincaré Halfmaps
Authors: Kahlert Claus , Rössler Otto E.
Published: February 2015

The separating mechanisms occuring in a class of Poincaré halfmaps that is induced by the flow of a saddle-focus are described quantitatively. The “critical spiral” is calculated explicitly inside the domain of the map. A complete hierarchy, consisting of three different types of separating mechanisms, is demonstrated. It is characterized in terms of the properties of the critical spiral, as it depends on the canonical parameters of the system.
Electroweak Bosons, Leptons and Han-Nambu Quarks in a Unified Spinor-Isospinor Preon Field Model
Authors: Stumpf H.
Published: February 2015

The model is defined by a selfregularizing nonlinear spinor-isospinor preon field equation and all observable (elementary and non-elementary) particles are assumed to be bound states o f the quantized preon field. In a series o f preceding papers this model was extensively studied. In particular for com posite electroweak bosons the Yang-Mills dynamics was derived as the effective dynamics o f these bosons. In this paper the first generation o f com posite leptons and com posite Han-Nam bu quarks is introduced and together with electroweak bosons, these particles are interpreted as “shell model” states o f the underlying preon field. The choice o f the shell model states is justified by deriving the effective fermion-boson coupling and demonstrating its equivalence with the phenom enological electroweak coupling terms o f the Weinberg-Salam model. The investigation is restricted to the left-handed parts o f the composite fermions. Color is revealed to be a hidden orbital angular momentum in the shell model and hypercharge follows from the effective coupling. The techniques o f deriving effective interactions is a “weak mapping” procedure and the calculations are done in the “low” energy limit.
Frequency Scaling at the Onset of Finite Amplitude Oscillation
Authors: Stewart H. Bruce
Published: February 2015

The onset of oscillation at non-zero finite amplitude is shown to be governed in the generic case by a scaling law for the frequency of oscillation f in terms of the bifurcation parameter μ – μc namely f ~ (μ – μ)c1/2. This law can be expected to hold whenever such a bifurcation occurs in a nondegenerate system without hysteresis.
Rotational Hyperfine Structure of CD3I
Authors: Gadhi J. , Wlodarczak G. , Legrand J. , Demaison J.
Published: February 2015

The hyperfine structure of the ground state rotational spectrum of CD3I is remeasured with a greater accuracy and reanalyzed. The determinability of the hyperfine constants is discussed.
Non-destructive Spectrometric Determination of Trace Element Concentration of Rubidium, Strontium, Yttrium Zirconium and Niobium in Ceramics
Authors: Yap C. T.
Published: February 2015

A simple X-ray spectrometric method for the simultaneous quantitative determination of the trace elements Rb, Sr, Y, Zr and Nb in Chinese porcelains is described. The results of the analysis show that Jingdezhen porcelains from later Ming to the Republic period have concentrations of these elements lying within narrow ranges whereas modern (after World War II) porcelains, whether Jingdezhen or otherwise, have concentrations of one or more of these elements lying outside these ranges. This offers a simple nondestructive method of detecting modern fakes.
Electron-Phonon Coupling and CT-Character in the lowest Triplet Excited State of Anthracene EDA-Complex Crystals
Authors: Maier S. , Port H.
Published: February 2015

Photoexcitation spectra of triplet (T1← S0) zero-phonon lines and phonon sidebands in different anthracene electron donor-acceptor (EDA) complex crystals (A-PMDA, A-TCNB, A-TCPA) have been analyzed between 1.3 K and 50 K at high spectral resolution. From the electron-phonon coupling strength at T = 0 K values of the charge-transfer (CT) character in the range between 6% and 10% are calculated. The differences in these values are found to be correlated with the energetic positions of the triplet state, which are explained within the framework of the Mulliken theory.
Conductance Studies in Acetonitrile-Water Mixtures
Authors: Hawlicka E.
Published: February 2015

The conductance of Nal in acetonitrile-water mixtures was measured at 25.000 ± 0.001 °C for the whole composition range of the mixed solvent, the salt molarity ranging from 5 · 10-5 to 1 · 10-2 . Using the Fuoss-Hsia equation with the Fenandez-Prini parameters, the association constants were computed for several values of the ion-ion distances. The influence of the mixed solvent composition on the ionic association is discussed. An arranging effect of the sodium ions, postulated previously, is confirmed.
Proton Solubility in Undoped and Fe-doped SrTiO3: Temperature Dependence and Formation of Defect Associates
Authors: Waser Rainer
Published: February 2015

The temperature dependence of the solubility of proton defects in SrTiO3 single crystals was investigated by IR spectroscopy. Based on the integrated absorption of the OH stretching vibration bands, the enthalpies of the dissolution reaction were determined for undoped and Fe-doped SrTiO3. In contrast to undoped SrTiO3, which shows only one unique OH absorption frequency, characteristic sidebands were observed for Fe-doped crystals. These sidebands were attributed to the formation of associates between donor-type proton defects and Fe-acceptors in the perovskite lattice. From the temperature dependence of the sideband absorptions, an association enthalpy was estimated. The proton solubility and the sidebands were not affected by changing the oxygen partial pressure between approx. 10-15 and 105 Pa.
An X-ray and NMR Study on Cerium(III) and Magnesium(II) Perchlorate Solutions
Authors: Caminiti R. , Cerioni G. , Crisponi G. , Cucca P.
Published: February 2015

Metal-perchlorate solutions have been investigated by the X-ray scattering technique and 35Cl NMR spectroscopy. The aim of this work was to obtain structural information on the complex formation between the Cerium and the Perchlorate group and on the ClO-
4 - H2O interactions. The NMR data, the correlation functions and the analysis of the structure functions agree with the literature information about the Ce - (OClO3)z species present in aqueous solutions. Good agreement with experimental data is achieved through a model in which the Perchlorate ions are bonded as monodentate ligands to the Cerium(III). No complex formation is confirmed for Mg(II). The cations also possess a second coordination shell of water molecules. Some indications have been obtained supporting the presence of ClO-
4 - H2O contacts.
Schwingungsberechnungen der käfigstrukturierten Moleküle α–P4S4, As4S4 und As4Se4
Authors: Ohse L. , Somer M. , Brockner W.
Published: February 2015

A normal coordinate analysis for the cage-like molecules α-P4S4, As4S4 and As4Se4 is performed, based on a simple initial force field with three numerical parameters and valence coordinates including redundancies. The force field is refined by adjusting the symmetry force constants to fit the observed frequencies. The final force field, potential energy distribution (PED), mean amplitudes of vibration and the standard thermodynamic functions from spectroscopic data are also given for the title compounds.
Microwave Spectrum of Butyronitrile: Methyl Internal Rotation and 14N Quadrupole Coupling
Authors: Vormann Kirsten , Dreizler Helmut
Published: February 2015

We determined the internal rotation parameters of butyronitrile, antiperiplanar and synclinal, in the internal rotation ground state. The 14N quadrupole coupling constants were refined.
Notizen: Anisotropic Anomalous Dispersion in Cuprite, Cu2O
Authors: Eichhorn Klaus , Kirfel Armin H. , Fischer Karl F.
Published: February 2015

The paper reports the observation of significant "resonance peaks" in the intensity vs. energy curves around the Cu-K-absorption edge for forbidden reflections in centro-symmetric cubic Cu2O. A qualitative interpretation is given in terms of an anisotropic anomalous dispersion model based on ƒ′, ƒ″-tensors compatible with the symmetry at the Cu-site.
Intramolecular Rotational Phase-Transition in Bulk and Adsorbed Fe(CO)5 on (0001) Graphite*
Authors: Brener R. , Shechter H.
Published: February 2015

Mossbauer spectroscopy results on bulk iron pentacarbonyl Fe(CO)5 and as adsorbate on (0001) graphite display a sharp transition at ~ 110K. related to intramolecular hindered rotations of CO-ligands, with no associated structural changes. The hysteresis in the temperature dependence of the quadrupole splitting and the abrupt change in the spectral intensity suggest a cooperative first-order phase transition.
A Microscopic Theory of a SingleHydrogen Centre in Niobium
Authors: Hau K. , Frodl P. , Sommer F. , Wahl F.
Published: February 2015

A microscopic theory of a single hydrogen centre embedded in a Niobium crystal lattice is given. The electronic structure is investigated on the basis of a special energy difference procedure devel­oped by Wahl et al. This procedure, here applied in its lowest approximation, yields the change in the electronic energy and electronic density distribution due to the embedded hydrogen atom. From these quantities, the dipole force tensor, the displacement of the ions close to the interstitial (nearest and next nearest neighbours) and the heat of solution are calculated. The computed results show good agreement with experimental data.
Homoclinic and Heteroclinic Bifurcations in rf SQUIDs
Authors: Bruhn B. , Koch B. P.
Published: February 2015

The Melnikov method is used to discuss the parameter dependence of homoclinic and heteroclinic bifurcations for the rf SQUID system. Also the case of strong damping is treated. Because of the complicated potential the resulting integrals have to be evaluated numerically. For some selected parameter sets the theoretical predictions are compared with numerical solutions of the equation of motion. Very good agreement of both methods is found.
Structural Study on Molten (7Li, K)Cl and (7Li, Na, K)Cl of the Eutectic Composition by Pulsed Neutron Diffraction
Authors: Endoh Akira , Yamaguchi Toshio , Tamura Yusuke , Odawara Osamu , Okada Isao , Ohtaki Hitoshi , Misawa Masakatsu
Published: February 2015

Pulsed neutron diffraction Pulsed neutron diffraction measurements have been performed on molten (7Li, K)C1 and (7Li, Na, K)Cl mixtures of the eutectic composition to determine the nearest neighbour distance between Li+ and Cl- ions. Owing to the negative scattering length of the 7Li nucleus, this contribu­tion becomes negative in the radial distribution function and can be separated from the other contributions. The nearest neighbour distance between Li+ ion and Cl- ion is found to be 240 pm in both the binary and ternary mixtures.
A New Model System for the Study of Complex Dynamical Enzyme Reactions. II. Oscillations in a Reaction-Diffusion-Convection System
Authors: Baier Gerold , Urban Peter , Wegmann Klaus
Published: February 2015

A nonlinear enzyme reaction in a chemical gradient with an artificial feed-back loop is modified by the application of a constant temperature gradient leading to laminar convective motion of the fluid at an electrode. The complete system is shown to undergo a bifurcation into a limit cycle as a function of the applied temperature gradient. The effect of other parameters on the oscillation is described. More complicated types of behavior are expected in parameter space.
Anomalous Distribution of K-lsotopes During Countercurrent Electromigration in Molten ( L i,K )NO3
Authors: Okada Isao , Haibara Teruo , Odawara Osamu , Nomura Masao , Okamoto Makoto
Published: February 2015

The previously presented theory that, in countercurrent electromigration of molten common anion binary mixtures, the lighter isotope of the less mobile cation should anomalously enrich in a zone next to the anode, has been substantiated for the K isotopes in molten (Li, K)NO3.
Concentration- and Density-Fluctuations with Amorphous Ni63Nb37 by Means of Neutron Scattering at Small Momentum Transfer (SANS)
Authors: Schaal M. , Lamparter Ρ. , Steeb S.
Published: February 2015

By means of small angle neutron scattering SANS using isotopic substitution the medium range structure of the amorphous Ni63Nb37-alloy was investigated. From the coherently scattered intensi­ty in the region of small momentum transfer the total and partial Bhatia-Thornton structure factors were determined. For (Q-values down to 0.03 Å-1 no small angle scattering effect at all was observed. Compared to amorphous Ni80P20 this means that apparently no small regions exits in amorphous Ni63Nb37. For 0.008 Å-1 ≤ Q ≤ 0.03 Å-1, corresponding to correlation lengths between 800 and 200 A, however. Scc and SNN increase with almost constant slope of about 3.6 in the log S(Q) - logQ presentation.
Superposition Model Analysis of NMR Data for TlPbI3
Authors: Vassilikou-Dova A. B. , Lehmann G.
Published: February 2015

Chemical shift anisotropies of 205Tl and 207Pb in TlPbI3 from the literature are shown to be determined by the distortions of the MIn coordination polyhedra. Application of the superposition model results in very good agreement with the patterns calculated from crystal structure data with an exponent t = 24 for the dependence on bond distance and intrinsic shift parameters of - 83.5 and -600 ppm distortion for 205Tl and 207Pb resp., larger than the value for 29Si in Mg2SiO4. The high value for the exponent suggests that mechanisms proportional to a higher power of overlap of electron density dominate whereas purely electrostatic mechanisms are of minor importance.