bluuebunny/crossref_metadata_2025_split huggingface dataset:
Assessment of the value of detecting specific IgA antibodies for the diagnosis of a recently acquired primary Toxoplasma infection
Authors: Nascimento Fernanda Santos , Suzuki Lisandra Akemi , Rossi Cláudio Lúcio 
Published: July 2008

AbstractObjectiveTo assess the value of detecting IgA antibodies for the diagnosis of a recently acquired primary Toxoplasma infection.MethodsIgA antibodies were screened in sera from 87 women with different serological profiles of Toxoplasma gondii IgM and IgG antibodies and Toxoplasma‐specific IgG avidity. The IgM and IgG antibodies and the IgG avidity were measured with an automated Vitek Immuno Diagnostic Assay System (VIDAS). Anti‐T.gondii IgA was measured with Platelia Toxo IgA TMB kits.ResultsAll 12 sera obtained from women with clinical and/or serological evidence of a recently acquired Toxoplasma infection were positive for IgA. In 42 serum samples obtained more than 6 months after T. gondii infection from women with no clinical evidence of infection, but who had a positive IgM test and a high IgG avidity index, the IgA‐enzyme linked immunosorbent assay (ELISA) test results were positive, negative, and doubtful in 16 (38.1%), 23 (54.8%), and 3 (7.1%) sera, respectively. In eight women, IgA was detected in sera collected more than 9 months after the onset of infection. The IgA test result was also positive in 11 of 12 sera (91.7%) obtained from women with no clinical evidence of toxoplasmosis, but who had a positive IgM test and a borderline IgG avidity index. The IgA‐ELISA was negative in 21 sera obtained more than 2 years after the onset of T. gondii infection from women with no clinical evidence of toxoplasmosis, but who had a negative IgM test and a positive IgG test.ConclusionThese results show that IgA is not a dependable marker for a recently acquired primary Toxoplasma infection. Copyright © 2008 John Wiley & Sons, Ltd.
Synthesis and properties of oxetane monomers and oligomers with electro‐active pendent groups
Authors: Stanionyte Rasa , Buika Gintaras , Grazulevicius Juozas V , Grigalevicius Saulius 
Published: July 2008

AbstractBACKGROUND: Monomers and polymers carrying pendent electro‐active fragments are widely studied due to their application in various optoelectronic devices. Monomers containing triphenylamino, triphenyldiamino and carbazol‐9‐yl fragments with vinyl, epoxy or acryl functional groups are mostly used. The synthesized materials are used for preparation of hole transport layers as well as host materials for electrophosphorescent light‐emitting diodes. Much fewer presentations are reported on the preparation of monomers containing other electro‐active or functional groups.RESULTS: Here we describe oxetane monomers and their oligomers containing various electro‐active pendent groups. The weight‐average molecular weights of the oligomers are in the range 1420–3250 g mol−1 with a molecular weight distribution of 1.7–4.1. The electron photoemission spectra of amorphous layers of the compounds established ionization potentials of 5.55–5.85 eV. Room temperature hole drift mobility in the layers of some oligomers exceeds 10−7 cm2 V−1 s−1 at high electric fields.CONCLUSION: The synthesized oligomers exhibit promising thermal and film‐forming properties. Amorphous layers of some of the materials demonstrate suitable ionization potentials and sufficient hole transport properties for their application in optoelectronic devices. Copyright © 2008 Society of Chemical Industry
Radiotherapy augments the immune response to prostate cancer in a time‐dependent manner
Authors: Harris Timothy J. , Hipkiss Edward L. , Borzillary Scott , Wada Satoshi , Grosso Joseph F. , Yen Hung‐Rong , Getnet Derese , Bruno Tullia C. , Goldberg Monica V. , Pardoll Drew M. , DeWeese Theodore L. , Drake Charles G. 
Published: July 2008

AbstractBACKGROUNDCancer immunotherapy refers to an array of strategies intended to treat progressive tumors by augmenting a patient's anti‐tumor immune response. As immunotherapy is eventually incorporated into oncology treatment paradigms, it is important to understand how these therapies interact with established cancer treatments such as chemotherapy or Radiotherapy (RT). To address this, we utilized a well‐established, autochthonous murine model of prostate cancer to test whether RT could augment (or diminish) the CD4 T cell response to a tumor vaccine.METHODSTransgenic mice that develop spontaneous prostate cancer (TRAMP) which also express a unique tumor associated antigen (Influenza hemagglutinin) under the control of a prostate‐specific promoter were given local RT in combination with immunotherapy. The immunological outcome of this combinatorial strategy was assayed by monitoring the effector response of adoptively transferred, prostate‐specific CD4 T cells.RESULTSNeither RT nor immunotherapy alone was capable of priming an anti‐tumor immune response in animals with evolving tumors. The combination of immunotherapy with RT resulted in anti‐tumor T cell activation—this effect was profoundly dependent on the relative timing of RT and immunotherapy. Anti‐tumor immune responses occurred when immunotherapy was administered 3–5 weeks post‐RT, but such responses were undetectable when immunotherapy was administered either earlier (peri‐radiothrerapy) or later.CONCLUSIONSThe therapeutic temporal window of immunotherapy post‐RT suggests that highly aggressive, immuno‐suppressive tumors might be most sensitive to immunotherapy in a fairly narrow time window; these results should help to guide future development of clinical combinatorial strategies. Prostate 68:1319–1329, 2008. © 2008 Wiley‐Liss, Inc.
Fostair: new beclometasone/ formoterol CFC‐free combination
Authors: Chaplin Steve , Ind Philip 
Published: July 2008

AbstractFostair is the first beclometasone/formoterol combination for the treatment of asthma. Here, Steve Chaplin describes the clinical trial data relating to its efficacy and safety, and Dr Ind comments on its place in therapy. Copyright © 2008 Wiley Interface Ltd
Total synthesis and stereochemical reassignment of tasiamide
Authors: Ma Zhen‐Hua , Song Ni , Li Chun‐Xia , Zhang Wei , Wang Peng , Li Ying‐Xia 
Published: July 2008

AbstractThe total synthesis of a marine acyclic peptide tasiamide and three diastereomers was reported for the first time. The synthesis has led to a reassignment of the Nα‐Me‐L‐Gln of tasiamide to be Nα‐Me‐D‐Gln, which was supported by 1H NMR, 13C NMR, COSY, HMQC, HMBC, and optical rotation. Copyright © 2008 European Peptide Society and John Wiley & Sons, Ltd.
Resin comparison and fast automated stepwise conventional synthesis of human SDF‐1α
Authors: Patel Hirendra , Chantell Christina A. , Fuentes German , Menakuru Mahendra , Park Jae H. 
Published: July 2008

AbstractHuman SDF‐1α contains 68 amino acids and is a member of the chemokine family of peptides. This long peptide was synthesized stepwise using classical conditions in 101 h. The reaction times were then reduced to deprotection times of 2 × 2 min and coupling times of 2 × 2.5 min, resulting in a total synthesis time of 22 h. The effect of different resins, resin substitutions and deprotection reagents on the crude peptide purities was compared. A small portion of crude peptide was purified using an RP‐HPLC column and the mass of the final product was confirmed with MALDI‐TOF mass spectrometry. Copyright © 2008 European Peptide Society and John Wiley & Sons, Ltd.
Electrical and optical properties of transparent oxide semiconductors (TOSs) based on Eu,Pd‐ and Tb,Pd‐doped TiO2
Authors: Domaradzki J. , Kaczmarek D. , Borkowska A. 
Published: July 2008

AbstractTransparent oxide semiconductors (TOSs) with specified type of electrical conduction allow fabrication of different kind of heterojunctions. Thin oxide films were deposited by modified low‐pressure hot‐target magnetron sputtering from metallic Ti–Eu–Pd and Ti–Tb–Pd mosaic targets on silicon wafers and glass substrates. XRD studies revealed a dominant TiO2‐rutile phase and a highly ordered nanocrystalline structure of the prepared thin films. Optical transmission measurements showed that Eu, Pd and Tb, Pd doping shifts the fundamental absorption edge of TiO2to longer wavelength. Electrical properties were examined using current–voltage (I–V) measurements. Eu dopant results in n‐type and Tb dopant in p‐type electrical conduction of the prepared thin films. FromI–Vmeasurements a strong nonlinear (diode‐like) behavior was found and thus the formation of heterojunction at the interface of thin‐film silicon was confirmed. (© 2008 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
Oriented growth and ferroelectric anisotropy of sol–gel derived Bi3.15Nd0.85Ti3O12 thin films on Nb‐doped SrTiO3
Authors: Lu Chaojing , Ye Wanneng , Qi Yajun , Liu Xiaolin , Senz Stephan , Hesse Dietrich 
Published: July 2008

AbstractFerroelectric Bi3.15Nd0.85Ti3O12 (BNdT) thin films were grown through a cheap and simple sol–gel process on Nb‐doped SrTiO3 single crystal substrates of (001) and (011) orientations. The films containing 30% (100)/(010)‐oriented plus 18% (119)‐oriented columnar grains were obtained on Nb:SrTiO3(011) using a rapid heating during crystallization, while the films containing 19% c‐axis‐oriented prolate grains on Nb:SrTiO3(001) using a low heating rate. Anisotropic ferroelectric properties were determined, with a remanent polarization 2Pr = 28.4 μC/cm2 in the film with predominant 100/010/119 orientations, but only 2Pr = 5.7 μC/cm2 in the predominantly c‐axis‐oriented film. The ferroelectric anisotropy confirms that the polarization vector of BNdT is close to the a‐axis. (© 2008 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
Flexible a‐Si:H/nc‐Si:H tandem thin film silicon solar cells on plastic substrates withi‐layers made by hot‐wire CVD
Authors: Li Hongbo , van der Werf C. H. M. , Borreman A. , Rath J. K. , Schropp Ruud E. I. 
Published: July 2008

AbstractIn this letter we report the result of an a‐Si:H/nc‐Si:H tandem thin film silicon solar mini‐module fabricated on plastic foil containing intrinsic silicon layers made by hot‐wire CVD (efficiency 7.4%, monolithically series‐connected, aperture area 25 cm2). We used the Helianthos cell transfer process. The cells were first deposited on a temporary aluminum foil carrier, which allows the use of the optimal processing temperatures, and then transferred to a plastic foil. This letter reports the characteristics of the flexible solar cells obtained in this manner, and compares the results with those obtained on reference glass substrates. The research focus for implementation of the hot‐wire CVD technique for the roll‐to‐roll process is also discussed. (© 2008 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
Calibrated numerical model of a GaInP–GaAs dual‐junction solar cell
Authors: Philipps S. P. , Hermle M. , Létay G. , Dimroth F. , George B. M. , Bett A. W. 
Published: July 2008

AbstractIn this letter a calibrated numerical model of a III–V dual‐junction solar cell including tunnel diode and Bragg reflector is presented. The quantum efficiencies of the subcells are computed by using the principle of current‐limitation in monolithic multi‐junction solar cells. A special procedure with bias‐illumination and bias‐voltage was implemented. Numerical simulations are used to study the influence of the top cell thickness on the cells' quantum efficiency and on the current‐matching condition. (© 2008 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
Computations on three isomers of La@C74
Authors: Slanina Zdeněk , Uhlík Filip , Lee Shyi‐Long , Adamowicz Ludwik , Nagase Shigeru 
Published: July 2008

AbstractDensity‐functional theory calculations are presented for La@C74, where C74 is either the IPR (isolated pentagon rule) cage or two cages with a pentagon‐pentagon junction. Their relative thermodynamic production yields are evaluated using the calculated terms, and it is shown that the IPR‐based endohedral prevails at relevant temperatures in agreement with the observation. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2008
Spin structure of the first order reduced density matrix and spin‐polarized states
Authors: Abarenkov I. V. , Zagoulaev S. N. 
Published: July 2008

AbstractThe spin structure of the first order reduced density matrix (RDM‐1) for an arbitrary many‐electron state with zero z‐projection of the total spin is examined. It is well known that for the state ΨS0(r1σ1,…,rN σN), which is an eigenstate of operators ${\widehat {S^2}}$ and ${\widehat S}_z$ with quantum numbers S and M = 0, the matrix elements for spins α and β are equal for any r and r′: ρ(r|r′) = ρ(r|r′). In the present article, it is shown that the same is true for any state ΦM = 0(r1σ1,…,rN,σN) with indefinite total spin if in the expansion ΦM = 0 = ∑S DS ΨS0 only spins S with the same parity are present. To prove the statement, it is shown that the wave function ΨS0 acquires the phase factor (−1)N/2−S when all spin functions α(σi) are changed for β(σi) and vice versa. In the developed proof, the Hamiltonian was not used at all and it was not even assumed that the wave function ΨS0 is an eigenfunction of some Hamiltonian. Therefore the obtained result is valid for the stationary and non‐stationary states, ground and excited states, with and without homogeneous magnetic field imposed, exact and approximate wave functions. From the result obtained it follows, in particular, that for the stationary state to be spin‐polarized (ρ(r|r) ≠ ρ(r|r)) it is necessary for the Hamiltonian to mix states with different parity spins. The consequences from the proved statement for the antiferromagnetic state are discussed. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2008
Hybrid Ab initio/EFP approach for calculating d‐d absorption spectrum of hexaammineruthenium(II) ion in aqueous solutions
Authors: Yurenev P. V. , Scherbinin A. V. , Stepanov N. F. 
Published: July 2008

AbstractAb initio quantum chemical strategies for quantitatively predicting the lowest (1Ag → 1T1g) vertical d‐d excitation energy of hexaammineruthenium(II) ion in aqueous solution are discussed. The scalar‐relativistic ECP/valence basis set on Ru atom developed by the Stuttgart group in a combination with the state‐average CASSCF(d) approach, followed by multiconfigurational quasi‐degenerate second‐order perturbation theory (MCQDPT2) to account for differential correlation effects is proved to be an adequate tool to reproduce the experimental absorption spectrum of the complex for a variety of AO basis sets on ligand atoms. In addition, different ab initio methodologies are examined in order to predict the ground state geometry which is consistent with the follow‐up excitation spectrum calculations. It is observed that the use of the optimized structures of a hypothetical gas‐phase complex lead to substantial underestimation of excitation energies. Solvent effects strongly influence the excitation energy though indirectly, mainly by means of changing the ground state geometry of the solvated complex when compared with the vacuum one. In particular, the ground state structure of the complex surrounded by effective fragments simulating water molecules provides the lowest CASSCF/MCQDPT excitation energy estimate to be within 25,500–26,400 cm−1, in a fair agreement with the experimentally measured value of 25,600 cm−1. At the same time, direct incorporation of solvation effects causes only minor change in the estimated transition energies, within several hundred cm−1. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2008
Study of spectral properties of bis(1,10‐phenanthroline) silicon hexacoordinated complexes by density functional theory
Authors: Irgibaeva Irina , Aldongarov Anuar , Barashkov Nikolay , Schmedake Thomas 
Published: July 2008

AbstractApplying ab initio method the structures and UV‐vis spectra of silicon hexacoordinated compound [Si(phen)2(OMe)2]I2 and it's nitrate [Si(phen)2(OMe)2](NO3)2 were calculated. On the ground of comparison of theoretical and experimental data (1H NMR and electronic absorption spectra) it was shown that the theoretical method B3LYP/LanL2DZ we have used describes bis(1,10‐phenanthroline) silicon complexes reasonably well. On the basis of TDDFT calculations at B3LYP/LanL2DZ level it is predicted that [Si(phen)2(OMe)2]I2 compound has charge transfer band in UV‐vis spectrum at 557 nm which is associated with electron transfer from I− to phen ligand while [Si(phen)2(OMe)2](NO3)2 doesn't have one. The absence of this band in the observed spectrum of the [Si(phen)2(OMe)2]I2 complex methanol solution (10−5 M) is explained by the dissociation of the complex into ions [Si(phen)2(OMe)2]2+ and 2I−. We assume that this charge transfer band corresponds to peak at 400 nm in UV‐vis spectrum of [Si(phen)2(OMe)2]I2 thin film. The missing of such bands in UV‐vis spectrum of nitrate [Si(phen)2(OMe)2](NO3)2 film is explained by n → p* nature of these transitions. Significant error in prediction of charge transfer band energy is due to failure of TDDFT method to yield underestimated charge transfer electronic energies. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2008
Orbital‐polarization terms: From a phenomenological to a first‐principles description of orbital magnetism in density‐functional theory
Authors: Morbec J. M. , Capelle K. 
Published: July 2008

AbstractPhenomenological orbital‐polarization (OP) terms have been repeatedly introduced in the single‐particle equations of spin‐density‐functional theory, in order to improve the description of orbital magnetic moments in systems containing transition metal ions. Here we show that these ad hoc corrections can be interpreted as approximations to the exchange‐correlation vector potential Axc of current‐density functional theory (CDFT). This connection provides additional information on both approaches: phenomenological OP terms are connected to first‐principles theory, leading to a rationale for their empirical success and a reassessment of their limitations and the approximations made in their derivation. Conversely, the connection of OP terms with CDFT leads to a set of simple approximations to the CDFT potential Axc, with a number of desirable features that are absent from electron‐gas‐based functionals. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2008
Structure and dynamics of acrolein in lowest excited 1,3(n,π*) electronic states: The quantum‐chemical study
Authors: Bokareva Olga S. , Bataev Vadim A. , Pupyshev Vladimir I. , Godunov Igor A. 
Published: July 2008

AbstractStructure, conformer energy difference, and dynamics of acrolein molecule in 1,3(n,π*) electronic states were investigated by means of diverse single‐ and multireference quantum‐chemical methods. Valence focal‐point analysis of conformer energy difference in 3(n,π*) state was performed. Some reassignments of fundamentals of s‐trans conformer were proposed. Internal rotation in 1,3(n,π*) states was shown to be coupled with nonplanar vibration of carbonyl fragment. Two‐dimensional PES sections were constructed, and the corresponding two‐dimensional vibrational problem was solved. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2008
Analysis of the pKas of aliphatic amines using quantum chemical descriptors
Authors: Seybold Paul G. 
Published: July 2008

AbstractPrevious theoretical studies (Gross and Seybold, Int J Quantum Chem 2000, 80, 1107; Gross et al., J Org Chem 2001, 66, 6919; Gross et al., Int J Quantum Chem 2002, 90, 445) demonstrated that variations in several quantum chemical charge and energy indices for substituted anilines were strongly correlated with the experimentally observed pKa variations of these compounds. The present study examines whether a similar analysis can be extended to the pKas of nonaromatic amines. A particular interest will lie in assessing the role of the aqueous solvent in influencing the pKas. It is found that, in general, the quantum chemical indices obtained for the isolated molecules in the aliphatic amines do not correlate strongly with the experimental pKas. However, addition of a solvent model (SM5.4A, Chambers et al., J Phys Chem 1996, 100, 16385) leads to good correlations between the experimental pKas and the energy differences (ΔEaq) between the neutral amines and their cations. The calculations in this study were performed at both the semiempirical RM1 and density functional B3LYP/6‐31G* levels. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2008
The electronic and optical properties of oligo(trans‐1,2‐di(2‐thienyl)‐1,3‐butadiene): A theoretical study
Authors: Marçal Nei , Laks Bernardo 
Published: July 2008

AbstractIn the present work we investigated the theoretical electronic structure of poly(trans‐1,4‐di(2‐thienyl)‐1,3‐butadiene) (PTB) and determined the optical properties of its neutral and doped oligomers. Geometrical optimizations were at the semiempirical level by using the Austin method 1 (AM1). The band structure of π electrons regarding to the neutral PTB polymer was obtained by using a tight‐binding Hamiltonian. The densities of electronic states (DOS) for neutral and doped copolymers were calculated by using the negative factor counting technique. The spatial charge distribution of the oligomeric chain was also analyzed. The energy of the electronic transitions and their associated oscillator strength values were calculated for the neutral, double, and single charged oligomers to determine the UV–vis absorption spectra. The calculations were performed using the intermediate neglect of differential overlap Hamiltonian in combination with the single configuration‐interaction technique in order to include correlation effects. The band gap obtained in the PTB was about 2.101 eV for the optics absorption and 1.73 eV for the DOS. The bipolaron states appear in the gap, about 0.57 eV and 0.48 eV below and above the conduction and valence bands, respectively. When the dopants concentration is increased the DOS showed that the energy gap tends to vanish, which may lead to semiconductor–metal transition. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2008
Research of electronic absorption spectra of benzazols derivatives by ab initio calculations
Authors: Irgibaeva I. S. , Birimzhanova D. A. , Barashkov N. N. 
Published: July 2008

AbstractUsing the method of density functional theory in approximating B3LYP with the basis set 6‐31G* the computations of structures and UV–vis spectra (TDDFT method) of benzazols derivatives were performed. The comparison of estimated electron spectra with the observed ones was made indicating good agreement of theoretically obtained results with experiment. Moreover these compounds have distinctive spectral‐luminescent properties (large stokes shift) because of intramolecular proton transfer in excited state. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2008