Comparing time-varying autoregressive structures of locally stationary processes

In this paper, a novel statistical test is introduced to compare two locally stationary time series. The proposed approach is a Wald test considering time-varying autoregressive modeling and function projections in adequate spaces. The covariance structure of the innovations may be also time- varying. In order to obtain function estimators for the time- varying autoregressive parameters, we consider function expansions in splines and wavelet bases. Simulation studies provide evidence that the proposed test has a good performance. We also assess its usefulness when applied to a financial time series.

An application of lattice basis reduction to polynomial identities for algebraic structures

The authors` recent classification of trilinear operations includes, among other cases, a fourth family of operations with parameter q epsilon Q boolean OR {infinity}, and weakly commutative and weakly anticommutative operations. These operations satisfy polynomial identities in degree 3 and further identities in degree 5. For each operation, using the row canonical form of the expansion matrix E to find the identities in degree 5 gives extremely complicated results. We use lattice basis reduction to simplify these identities: we compute the Hermite normal form H of E(t), obtain a basis of the nullspace lattice from the last rows of a matrix U for which UE(t) = H, and then use the LLL algorithm to reduce the basis. (C) 2008 Elsevier Inc. All rights reserved.

Thermal studies on polymorphic structures of tibolone

Tibolone polymorphic forms I (monoclinic) and II (triclinic) have been prepared by recrystallization from acetone and toluene, respectively, and characterized by different techniques sensitive to changes in solid state, such as polarized light microscopy, X-ray powder diffractometry, thermal analysis (TG/DTG/DSC), and vibrational spectroscopy (FTIR and Raman microscopy). The nonisothermal decomposition kinetics of the obtained polymorphs were studied using thermogravimetry. The activation energies were calculated through the Ozawa`s method for the first step of decomposition, the triclinic form showed a lower E (a) (91 kJ mol(-1)) than the monoclinic one (95 kJ mol(-1)). Furthermore, Raman microscopy and DSC at low heating rates were used to identify and follow the thermal decomposition of the triclinic form, showing the existence of three thermal events before the first mass loss.

Exploring new molecular species on the (1)[H, Se, F] singlet potential energy surface: Energetics, structures, IR spectra, and heats of formation

Structural, energetic, and vibrational properties of new molecular species, HSeF and HFSe, the associated transition state, and dissociation fragments are investigated using a state-of-the-art theoretical approach, CCSD(T)/CBS. HSeF is a normal covalently bonded molecule 38.98 kcal mol (1) more stable than the complex HF-Se, which shows an unusual structure with a central fluorine atom and a bond angle of 101.8 degrees.A barrier (Delta G(#)) of 49.01 kcal mol (1) separates the two species. Vibrational frequencies are also quite distinct. Heats of formation are evaluated for the diatomic fragments and HSeF. Final Delta(f)H values depend on the experimental accuracy of those of Se(g) and H(2)Se. (c) 2009 Elsevier B.V. All rights reserved.

Crystal and molecular structures of three 2-sulphur-substituted cyclohexanones studied by X-ray crystallography and by ab initio molecular orbital calculations

The conformational features of three 2-sulphur-substituted cyclohexanone derivatives, which differ in the number of sulphur-bound oxygen atoms, i.e. zero (I), one (II) and two (III), were investigated by single crystal X-ray crystallography and geometry optimized structures determined using Hartree-Fock method. In each of (I)-(III) an intramolecular S center dot center dot center dot O(carbonyl) interaction is found with the magnitude correlated with the oxidation state of the sulphur atom, i.e. 2.838(3) angstrom in (I) to 2.924(2) angstrom in (II) to 3.0973(18) angstrom in (III). There is an inverse relationship between the strength of this interaction and the magnitude of the carbonyl bond. The supramolecular aggregation patterns are primarily determined by C-H center dot center dot center dot O contacts and are similarly influenced by the number of oxygen atoms in the molecular structures. Thus, a supramolecular chain is found in the crystal structure of (I). With an additional oxygen atom available to participate in C-H center dot center dot center dot O interactions, as in (II), a two-dimensional array is found. Finally, a three-dimensional network is found for (III). Despite there being differences in conformations between the experimental structures and those calculated in the gas-phase, the S center dot center dot center dot O interactions persist. The presence of intermolecular C-H center dot center dot center dot O interactions involving the cyclohexanone-carbonyl group in the solid-state, disrupts the stabilising intramolecular C-H center dot center dot center dot O interaction in the energetically-favoured conformation. (I): C(12)H(13)NO(3)S, triclinic space group P (1) over bar with a = 5.392(3) angstrom b = 10.731(6) angstrom, c = 11.075(6) angstrom, alpha = 113.424(4)degrees, beta = 94.167(9)degrees, gamma = 98.444(6)degrees, V = 575.5(6) angstrom(3), Z = 2, R(1) = 0.052; (II): C(12)H(13)NO(4)S, monoclinic P2(1)/n, a = 7.3506(15) angstrom, b = 6.7814(14) angstrom, c = 23.479(5) angstrom, beta = 92.94(3)degrees, V = 1168.8(4) angstrom(3), Z = 4, R(1) = 0.046; (III): C(12)H(13)NO(5)S, monoclinic P2(1)/c, a = 5.5491(11) angstrom, b = 24.146(3) angstrom, c = 11.124(3) angstrom, beta = 114.590(10)degrees, V = 1355.3(5) angstrom(3), Z = 4, R(1) = 0.051.

The role of cross-linking structures to the formation of one-dimensional nano-organized polyaniline and their Raman fingerprint

In the present work. the resonance Raman. UV-vis-NIR and scanning electron microscopic (SEM) data of nanorods (about similar to 300 rim in diameter) and nanofibers (about similar to 93 nm in diameter) of PANI are presented and compared. The PANI samples were synthesized in aqueous media with dodecybenzenesulfonic acid (DBSA) and beta-naphtalenesulfonic acid (beta-NSA) as dopants, respectively. The presence of hands at 578, 1400 and 1632cm(-1) in the Raman spectra of PANI-NSA and PANI-DBSA shows that the formation of cross-linking structures is a general feature of the PANI chains prepared in micellar media. It is proposed that these structures are responsible for the one-dimensional PANI morphology formation. In addition, the Raman band at 609cm(-1) of PANI fibers is correlated with the extended PANI chain coil formation. (C) 2008 Elsevier B.V. All rights reserved.

Axial ligand influence on geometries, charge distributions and electronic structures of iron tetraazamacrocycle [Fe((II))TIM(X)(Y)](2+) complexes assessed by Density Functional Theory

We employed the Density Functional Theory along with small basis sets, B3LYP/LANL2DZ, for the study of FeTIM complexes with different pairs of axial ligands (CO, H(2)O, NH(3), imidazole and CH(3)CN). These calculations did not result in relevant changes of molecular quantities as bond lengths, vibrational frequencies and electronic populations supporting any significant back-donation to the carbonyl or acetonitrile axial ligands. Moreover, a back-donation mechanism to the macrocycle cannot be used to explain the observed changes in molecular properties along these complexes with CO or CH(3)CN. This work also indicates that complexes with CO show smaller binding energies and are less stable than complexes with CH(3)CN. Further, the electronic band with the largest intensity in the visible region (or close to this region) is associated to the transition from an occupied 3d orbital on iron to an empty pi* orbital located at the macrocycle. The energy of this Metal-to-Ligand Charge Transfer (MLCT) transition shows a linear relation to the total charge of the macrocycle in these complexes as given by Mulliken or Natural Population Analysis (NPA) formalisms. Finally, the macrocycle total charge seems to be influenced by the field induced by the axial ligands. (C) 2011 Elsevier Ltd. All rights reserved.

Variabeltryck med inkjet i dagspress : Möjligheten att införa anpassade upplagor

På uppdrag av Tidningsutgivarna har en studie utförts angående olika möjligheter att införa tryck av variabeldata med tryckmetoden inkjet i svensk dagspress. Målet var att undersöka tekniska möjligheter och begränsningar samt att utreda om det fanns något intresse på marknaden som skulle kunna ge någon avkastning. Studien utfördes med hjälp av noggranna källstudier och ett fortlöpande samarbete med olika företag med intresse för dagspress. Rapporten beskriver också företag som arbetar med den här typen av innovationer idag och diverse tidigare projekt med variabeltryckta tidningar. Nya teknologier som eventuellt kan vara av intresse för framtida utveckling har också beskrivits och hur tidningens framtid kommer att se ut ur ett kortare och ett längre perspektiv. Studien visar att inkjetpressar inte klarar av den hastighet som de moderna tidningspressarna håller idag. Men i takt med minskade upplagor och utvecklad teknologi, samt ett stort marknadsmässigt intresse så tyder det på att det kommer att finnas möjlighet att tillverka anpassade digitaltryckta tidningsupplagor inom en överskådlig framtid. Inkjet kan fungera som ett bra komplement till offset. Inlinepressar ger möjligheten att införa variabeltryck i stora tidningsupplagor medan separata inkjetpressar passar bra för tryck av mindre lokala upplagor.

Reflection of matter waves in potential structures

In this paper the behavior of matter waves in suddenly terminated potential structures is investigated numerically. It is shown that there is no difference between a fully quantum mechanical treatment and a semiclassical one with regards to energy redistribution. For the quantum case it is demonstrated that there can be substantial reflection at the termination. The neglect of backscattering by the semiclassical method brings about major differences in the case of low kinetic energies. A simple phenomenological model is shown to partially explain the observed backscattering using dynamics of reduced dimensionality.

Adiabatic propagation in potential structures

In this work the adiabatic approximation is applied to the propagation of matter waves in confined geometries like those experimentally realized in recent atom optical experiments. Adiabatic propagation along a channel is assumed not to mix the various transverse modes. Nonadiabatic corrections arise from the potential squeezing and bending. Here we investigate the effect of the former. Detailed calculations of two-dimensional propagation are carried out both exactly and in an adiabatic approximation. This offers the possibility to analyze the validity of adiabaticity criteria. A semiclassical (sc) approach, based on the sc Massey parameter is shown to be inadequate, and the diffraction due to wave effects must be included separately. This brings in the Fresnel parameter well known from optical systems. Using these two parameters, we have an adequate understanding of adiabaticity on the system analyzed. Thus quantum adiabaticity must also take cognizance of the intrinsic diffraction of matter waves.

Personalens förväntningar inför sammanslagning av förlossnings-, BB- och neonatalavdelningen och att samtidigt införa samvård : Kvalitativ studie med fokusgruppsintervjuer

Bakgrund: Anknytningen underlättas mellan barn och föräldrar om de kan vara tillsammans redan från förlossningen. Teamarbete förbättrar kvalitén och bidrar till helhetsperspektiv i vården. En god arbetsmiljö och ett gott samarbete mellan personal är viktigt för effektiviteten av samvård. Att undersöka personalens förväntningar inför ett nytt arbetssätt är betydelsefullt eftersom det kan avspegla sig i den vård som senare ges.Syftet med studien var att belysa personalens förväntningar inför sammanslagning av olika vårdavdelningar och att samtidigt införa samvård.Metoden var en kvalitativ metod med totalt 14 deltagare i tre fokusgruppsintervjuer. Datainsamlingen analyserades med en kvalitativ innehållsanalys.Resultatet sammanfattades med temat ”Tryggt och välkänt eller nytt och osäkert – förändringsarbetets balansgång” som beskrev personalens känslor inför sammanslagningen. Kategorierna ”Att få en bra miljö för föräldrar och personal”, ”Att samarbeta med familjen i fokus”, ”Att förena två kliniker och kulturer” och ”Att genomgå en arbetsplatsförändring” beskrev de förväntningar och farhågor personalen uttryckte.Slutsatser: Resultatet visade på förväntningar av att vård- och arbetsmiljö skulle förbättras samt att samarbetet mellan klinikerna skulle bli mer effektivt. Det framkom att det var av betydelse att ha fungerande informationsflöden, uppleva delaktighet samt ha en tydlig ledning i en genomgripande organisationsförändring.