bluuebunny/crossref_metadata_2025_split huggingface dataset:
Difference in the Potential Energy Surfaces from the Fragment MO Method and Conventional Ab Initio SCF-MO Method. A Case of a Surface for Ring Rotation of (−)-Epicatechin Gallate Using the STO-3G Basis Set
Authors: Tamura Katsuhiro , Watanabe Toshio , Ishimoto Takayoshi , Nagashima Umpei 
Published: October 2007

Abstract
Difference in the potential energy surfaces (ΔE) obtained from the fragment MO (FMO) method and conventional ab initio Hartree–Fock SCF-MO (HFMO) method was investigated using the best fragmentation pattern of (−)-epicatechin gallate. In the lower energy region (&lt;23.06 kcal mol−1 from the minimum), the average ΔE at each grid point was 1.1 kcal mol−1. The FMO method is applicable to quantum MD calculation of large molecular system at around the standard temperature.
Tetrameric, Tri-Titanium(IV)-Substituted Polyoxometalates with an α-Dawson Substructure as Soluble Metal Oxide Analogues. Synthesis and Molecular Structure of Three Giant “Tetrapods” Encapsulating Different Anions (Br−, I−, and NO3−)
Authors: Sakai Yoshitaka , Yoshida Shoko , Hasegawa Takeshi , Murakami Hideyuki , Nomiya Kenji 
Published: October 2007

Abstract
Preparation and structural characterization of giant “tetrapod”-shaped polyoxometalates (POMs) with approximately Td symmetry, [{α-P2W15Ti3O59(OH)3}4{μ3-Ti(H2O)3}4X]21− (X=Br− (1a), I− (2a), and NO3− (3a)), consisting of four tri-titanium(IV)-substituted α-Dawson subunits, four octahedral Ti(H2O)3 bridging groups and one encapsulated anion X, are described. Sodium salts of three giant “tetrapod”-shaped POMs encapsulating different anions 1–3 were prepared as analytically pure crystals in 1:5 molar-ratio reactions in water of the tri-lacunary Dawson POM with the in situ-generated “TiX4” (X=Br−, I−, and NO3−), which were prepared by the reactions of Ti(SO4)2 with BaX2 in aqueous solution [Note: The polyoxoanion is represented by 1a, 2a, 3a, …, and the whole formula, which contains counter ions, polyoxoanion, hydrated waters, and so on, is represented by 1, 2, 3, …]. The compounds were characterized by using elemental analysis, thermogravimetric and differential thermal analyses (TG/DTA), solid-state and solution IR, solid-state and solution 31P NMR spectroscopy, and X-ray crystallography. Molecular structures of 1a–3a are analogous to the previously prepared POM with X=Cl− (4a). The fact that encapsulation of the different anions (Cl−, Br−, I−, and NO3−) was achieved in the central cavity of the giant “tetrapod”-shaped POM shows the cationic character of the central framework constituted by the protonated Ti–O–Ti bonds, i.e., the Ti–OH–Ti bonds. The solid-state and solution 31P NMR measurements showed that 1a–3a were stable in the solid-state and in DMSO, but in water, they partially decomposed. These properties of 1a–3a in water are in contrast to that of 4a.
Effects of Polyethylene Glycol on DNA Duplex Stability at Different NaCl Concentrations
Authors: Karimata Hisae , Nakano Shu-ichi , Sugimoto Naoki 
Published: October 2007

Abstract
Although the thermodynamic stability of ordered DNA is known to be affected by interactions with cations and water molecules, there is scarce quantitative information about the behavior of DNA under conditions of molecular crowding as found inside the cell. In this study, we measured the thermal stability of DNA base pairs under conditions of molecular crowding caused by polyethylene glycol (PEG) and at different concentrations of NaCl. Even though PEG 200 and 8000 (average molecular weights of 200 and 8000, respectively) decreased the stability of DNA base pairs at high NaCl concentrations, PEG 8000 substantially increased the stability at low NaCl concentrations. Quantitative analyses of the thermodynamic parameters made it possible to determine the numbers of water molecules (−Δnw) and sodium ions (−ΔnNa+) bound to the hairpin DNA. These measurements showed that PEG decreased the −ΔnNa+ value without changing the −Δnw value, suggesting that PEG buffers sodium ion binding but may not affect the hydration status of the nucleotide or sodium ion. These results should help clarify the effects of molecular crowding on DNA stability and function and provide quantitative information about the effects of molecular crowding in cells and on chips and nanoparticles.
Direct Decomposition of NO into N2 and O2 on SrFe0.7Mg0.3O3 Perovskite Oxide
Authors: Iwakuni Hideharu , Shinmyou Yusuke , Matsumoto Hiroshige , Ishihara Tatsumi 
Published: October 2007

Abstract
NO direct decomposition on doped SrFeO3 perovskite oxide was investigated. The ability of SrFeO3 for direct decomposition of NO is strongly affected by the dopant in Fe sites. Among the examined dopants and compositions, the highest yield of N2 was achieved on SrFe0.7Mg0.3O3. When SrFe0.7Mg0.3O3 was loaded with Pt, the N2 yield further improved, and the light-off temperature fell by 100 K. On this catalyst, the yields of N2 and O2 were 56 and 35%, respectively, at 1123 K. On the Pt-loaded SrFe0.7Mg0.3O3 catalyst, the NO decomposition rate increased with increase in the NO partial pressure with PNO1.31. The presence of oxygen slightly decreased the N2 yield with PO2−0.12. Therefore, the effect of oxygen poisoning on NO decomposition upon Pt-loaded SrFe0.7Mg0.3O3 is small. From the result of O2-TPD, Pt loading possibly weakens the adsorption strength of surface oxygen and enhances NO adsorption. In summary, this study shows that the substitution of Fe with lower valence cation in SrFeO3 and also loading a small amount of Pt are highly effective for increasing the NO decomposition activity.
Enantioselecitve Elimination of Pd–H from η3-Allylpalladium–Tol BINAP Complexes. Evidence of Syn Elimination Pathway
Authors: Ogawa Ryohei , Shigemori Yusuke , Uehara Koichi , Sano Jiro , Nakajima Takayuki , Shimizu Isao 
Published: October 2007

Abstract
The palladium-catalyzed elimination of the bicyclic cis-acetate 1b using Pd catalyst and (R)-p-Tol BINAP gave the (S)-diene 2 with 58% ee. Bicyclic η3-allylpalladium complex 3a with (R)-p-Tol BINAP, considered as an intermediate in the catalytic reaction from 1b, was prepared. Enantioselectivity in decomposition of 3a is dependent on the reaction conditions. The thermal decomposition of 3a without base gave the (S)-2 with 70% ee. However, the decomposition of 3a in the presence of excess base gave (R)-2 with 58% ee. Syn elimination from 3a was found to proceed preferentially from the decomposition results of the deuterium-labeled complexes.
Preparation of an Alumina-wall Tube Reactor and Its Catalytic Performance in the Steam-reforming of Methanol
Authors: Naka-o Fumihiko , Ikenaga Na-oki , Miyake Takanori , Suzuki Toshimitsu 
Published: October 2007

Abstract
The inner wall of a narrow-bore aluminum tube was successfully oxidized to give a thin alumina wall by electrolysis. A Cu–Zn-loaded alumina-wall tube reactor afforded high performance in the steam reforming of CH3OH to supply H2.
The Government Offices for the English Regions: towards regional governance?
Authors: Mawson John , Spencer Ken 
Published: October 2007

The Government Offices for the English regions (GORs) were established in 1994 in response to mounting pressures for improved territorial coordination in the English regions. For the first time government departments with a regional presence were brought under the management control of a single senior civil servant, the Regional Director. The article explores the underlying pressures which led to their establishment, their role and functions within the regions and their relationship with Whitehall.
Against the background of the government’s own stated objectives for the GORs and the expectations of others the article examines some of the problems which have emerged in the first two years of their operation. The article highlights the issue of the openness and accountability of the GORs to their regions. the extent of influence over government departments and agencies outside the immediate span of control of the GORs, and how far they have proved able to have an impact on policy making at the centre. It is concluded that from the perspective of a Conservative administration the GORs have proved successful in strengthening the presence of central government in the regions and should provide the administrative building blocks for a more devolved and democratically accountable regional tier of government in the event of a change in government.
Towards a New Structure of Public Employment in Britain?
Authors: Hogwood Brian W. 
Published: October 2007

English
This article analyses trends in public employment in Britain since the I970s, comparing them with the postwar pattern of trends up to that period. The most striking development has been the dramatic decline in public employment in ‘industrial’ activities through the reduction of staff in existing industries and, since 1979, the continuing privatisation or contracting out of industrial activities. Decline elsewhere has been less dramatic and far from universal, and is in part due to the transfer of activities to a nominally private, but government-funded and regulated, quasi-public sector. Evidence for a move towards a ‘post-modern’ structure of public employment is mixed. There has been a move towards contracting and quasi-contracting, but in many cases this is a different means of transmitting bureaucratic regulation. There has been a changing relative distribution towards more part-time and casual work, with a heavy gender bias. Britain does seem to be special among OECD countries in the sharp decline in general government employment in relation to total employment since the late 1980s, but this is largely due to the removal of some education functions from local government to nominally private bodies, and the reclassification of most health service employees.
The Politics of Health Charges in Britain: Rhetoric and reality
Authors: Bruce Allan , Falconer Peter K. 
Published: October 2007

English
Since their introduction into the National Health Service (NHS) in the early 1950s, charges have continually courted controversy. This article examines the role that charges have played within the context of the NHS. It examines the political rhetoric as well as more practical aspects of charging policies. It recognises that policy makers have historically relied upon charges as a means of raising revenue and of blunting frivolous demand. Nevertheless, political realities and practical constraints may serve to limit aspirations of achieving substantially increased revenues through the imposition of additional charges.
Determination of Bioavailable Testosterone [Non–Sex Hormone–Binding Globulin (SHBG)-Bound Testosterone] in a Population of Healthy French Men: Influence of Androstenediol on Testosterone Binding to SHBG
Authors: Giton Frank , Urien Saïk , Born Catherine , Tichet Jean , Guéchot Jérôme , Callebert Jacques , Bronsard Françoise , Raynaud Jean Pierre , Fiet Jean 
Published: October 2007

Abstract
Background: Bioavailable testosterone (BT) is measured [assayed BT (aBT)] or calculated (cBT) in the diagnosis of hypogonadism in men. The cBT depends, however, on the values of the association constants of total testosterone (TT) for sex hormone–binding globulin (SHBG; Ks) and albumin (Ka), and its use therefore remains controversial.
Methods: In 503 selected, untreated healthy men, 20–74 years old, we measured TT, dihydrotestosterone (DHT), and androstenediol (5-diol) by GC-MS, SHBG by RIA, and BT after ammonium sulfate precipitation or by calculation according to the law of mass action.
Results: A slight decrease in TT, significant decreases in BT and 5-diol, no variation in DHT, and an increase in SHBG were observed with age. In young males (≤39 years), the lower normal limits were between 2.30 and 2.72 nmol/L for aBT and 8.50 nmol/L for TT. For Ks = 1 × 109 L/mol and Ka = 3.6 × 104 L/mol, the lower cBT limit was found to be 2-fold higher than for aBT. With optimized Ks = 1.9 × 109 L/mol and Ka = 2.45 × 104 L/mol, cBT values close to aBT were obtained. When 5-diol was included in the model as a competitive SHBG inhibitor, the correlation between cBT and aBT was better and the cBT:aBT ratios vs 5-diol were less biased.
Conclusion: Lower normal serum aBT concentration in normal men appears to be between 2.30 and 2.72 nmol/L. Much higher serum cBT concentrations are associated with use of different association constants that may be inappropriate. When using the optimized binding constants, taking age-related 5-diol values into consideration slightly improves prediction of cBT.
Tentacle Probes™: Differentiation of Difficult Single-Nucleotide Polymorphisms and Deletions by Presence or Absence of a Signal in Real-Time PCR
Authors: Satterfield Brent C , Kulesh David A , Norwood David A , Wasieloski Leonard P , Caplan Michael R , West Jay AA 
Published: October 2007

AbstractBackground: False-positive results are a common problem in real-time PCR identification of DNA sequences that differ from near neighbors by a single-nucleotide polymorphism (SNP) or deletion. Because of a lack of sufficient probe specificity, post-PCR analysis, such as a melting curve, is often required for mutation differentiation.Methods: Tentacle Probes™, cooperative reagents with both a capture and a detection probe based on specific cell-targeting principles, were developed as a replacement for 2 chromosomal TaqMan–minor groove binder (MGB) assays previously developed for Yersinia pestis and Bacillus anthracis detection. We compared TaqMan-MGB probes to Tentacle Probes for SNP and deletion detection based on the presence or absence of a growth curve.Results: With the TaqMan-MGB Y. pestis yp48 assays, false-positive results for Yersinia pseudotuberculosis occurred at every concentration tested, and with the TaqMan-MGB B. anthracis gyrA assays, false-positive results occurred in 21 of 29 boil preps of environmental samples of near neighbors. With Tentacle Probes no false-positive results occurred.Conclusions: The high specificity exhibited by Tentacle Probes may eliminate melting curve analysis for SNP and deletion mutation detection, allowing the diagnostic use of previously difficult targets.
Separation of actinides by extraction chromatography prior to X-ray fluorescence measurement for analytical control of a PUREX test
Authors: Crozet Marielle , Guigue Mireille 
Published: October 2007

Five separation methods by Eichrom column extraction chromatography were developed and implemented for performance control of a PUREX (Plutonium, Uranium Refining by EXtraction) test.
Four of them, concerning the separation between actinides, are described in this work. The latest, concerning the separation of actinides from fission products in a main raffinate is described in another article submitted to the same journal.
For the production of U, Pu and Np streams following the “main extraction” step in the PUREX process, it is necessary to determine the concentration of the two residual actinides in the third actinide stream: i.e. determine the Pu and Np concentrations in the U flow, the U and Np concentrations in the Pu flow, and the U and Pu concentrations in the Np flow. The predominance of any of these three actinides in solution impedes direct L-line X-ray fluorescence LXF: chromatographic separation ensures quantitative separation efficiency for each of the two residual actinides prior to the LXF measurement, and is therefore performed in each case.
A final separation method was developed to quantify the residual U in a Pu/Np flow for the Np/Pu partitioning step of the PUREX process. This separation is a prerequisite for LXF to eliminate any interference due to Pu and Np when measuring the U concentration.
These separation methods necessary upstream from the LXF measurement were applied during the PUREX test in 2005 in ATALANTE (French acronym for “Alpha facilities and analysis laboratories, transuranics and reprocessing research”).
Pertussis Booster Vaccination in HIV-Infected Children Receiving Highly Active Antiretroviral Therapy
Authors: Abzug Mark J. , Song Lin-Ye , Fenton Terence , Nachman Sharon A. , Levin Myron J. , Rosenblatt Howard M. , Pelton Stephen I. , Borkowsky William , Edwards Kathryn M. , Peters Jody ,   for the International Maternal Pediatric Adolescent AIDS Clinical Trials Group P1024 Protocol Team
Published: October 2007

OBJECTIVE. Our goal was to evaluate the immunogenicity and safety of pertussis booster vaccination in children infected with HIV on highly active antiretroviral therapy (HAART).
PATIENTS AND METHODS. HIV-infected children on stable HAART for ≥3 months with plasma HIV-RNA concentrations of &lt;30000 to 60000 copies per mL who previously received ≥4 doses of diphtheria-tetanus-pertussis (DTP)–containing vaccine were eligible. Diphtheria-tetanus-acellular pertussis (DTaP) vaccine was administered to subjects 2 to &lt;7 years old who had 4 previous DTP-containing vaccines, subjects 2 to &lt;7 years old who had ≥5 previous DTP-containing vaccines and negative tetanus antibody, and subjects ≥7 to ≤13 years old who had negative tetanus antibody. Pertussis toxin and filamentous hemagglutinin antibodies were measured before and 8, 24, and 72 weeks after DTaP vaccine.
RESULTS. Ninety-two subjects received DTaP vaccine and met criteria for analysis. Antibody concentrations were low at entry: pertussis toxin geometric mean concentration at 4.8 enzyme-linked immunosorbent assay units (EU) per mL and filamentous hemagglutinin geometric mean concentration at 4.1 EU/mL. Pertussis toxin and filamentous hemagglutinin geometric mean concentrations rose to 22.3 and 77.0 EU/mL, respectively, 8 weeks after the study DTaP vaccine. Antibody concentrations fell by 24 weeks after vaccination but remained higher than before vaccination. Predictors of response 8 weeks after DTaP vaccine included the concentration of homologous antibody, lower HIV-RNA level, and higher CD4 percentage at entry. One vaccinated subject experienced erythema and induration of ≥25 mm.
CONCLUSIONS. A DTaP vaccine booster was well tolerated by children on HAART and induced increases in antibodies. Antibody concentrations after vaccination were lower than those reported in populations uninfected by HIV. Although comparison among studies must be made with caution, these data suggest that children infected with HIV may be deficient in immunologic memory from previous DTP-containing vaccination and/or that immune reconstitution with HAART may be incomplete for pertussis antigens.
Management and complications of anesthesia for transvenous electrical cardioversion of atrial fibrillation in horses: 62 cases (2002–2006)
Authors: Bellei Maria Helena M. , Kerr Carolyn , McGurrin M. Kimberly J. , Kenney Daniel G. , Physick-Sheard Peter 
Published: October 2007

Abstract
Objective—To describe management of anesthesia for transvenous electrical cardioversion (TVEC) in horses and report perianesthetic complications.
Design—Retrospective case series.
Animals—62 horses with atrial fibrillation and without underlying cardiac disease and 60 horses without atrial fibrillation.
Procedures—Medical records of horses with atrial fibrillation anesthetized for TVEC were reviewed, as were records of horses without atrial fibrillation anesthetized for magnetic resonance imaging (MRI). The TVEC group horses were compared with MRI group horses for incidence of intraoperative bradycardia and use of inotropic drugs. Data obtained included patient signalment, weight, duration of anesthesia, heart rate and arterial blood pressure during anesthesia, anesthetic drugs administered, mode of ventilation, perioperative complications, and quality of recovery.
Results—The TVEC group horses were > 1 year of age and were predominantly Standardbreds. The TVEC group horses underwent a total of 76 anesthetic episodes. For 40 (52.6%) anesthetic episodes, horses received xylazine only for premedication, and for 26 (34.2%) anesthetic episodes, horses received xylazine and butorphanol. Induction of anesthesia consisted of ketamine administration in various combinations with diazepam and guaifenesin for 74 (97.4%) anesthetic episodes and ketamine alone for 2 (2.6%). Bradycardia in horses was encountered during 15 of 76 (19.7%) anesthetic episodes. Minor signs of possible postanesthetic myopathy occurred following 6 (7.9%) anesthetic episodes. No significant difference was found between TVEC and MRI group horses regarding incidence of bradycardia and inotropic drug administration.
Conclusions and Clinical Relevance—Short-duration anesthesia for TVEC of atrial fibrillation in horses without underlying cardiac disease was a safe procedure.
Potential impact of an introduction of foot-and-mouth disease into the California State Fair
Authors: Carpenter Tim E. , Christiansen Lasse E. , Dickey Bradley F. , Thunes Clair , Hullinger Pamela J. 
Published: October 2007

Abstract
Objective—To estimate the potential spread of foot-and-mouth disease (FMD) if infected livestock had been exhibited at the 2005 California State Fair.
Design—Epidemic model.
Animals—Dairy cattle, dairy goats, and pygmy goats exhibited between August 24 and August 28 by 195 exhibitors.
Procedures—2 stochastic models were used to simulate epidemics of FMD that might originate from 1, 3, 5, 7, or 10 index cases at the state fair. Data obtained from state fair exhibitors were used to determine the spatial distribution and types of herds to which livestock visiting the state fair returned.
Results—Mean estimated numbers of latently infected animals on day 5 were 12.3 and 75.9, respectively, when it was assumed that there were 1 and 10 index cases. Regardless of the number of index cases, mean estimated numbers of subclinically infected and clinically infected animals were low throughout the 5-day study period. Mean estimated duration of the resulting epidemic ranged from 111 to 155 days, mean number of infected premises ranged from 33 to 244, and mean probability that at least 1 animal that became infected with FMD would subsequently leave the state ranged from 28% to 96% as the number of index cases increased from 1 to 10, respectively.
Conclusions and Clinical Relevance—Results suggested that following introduction of FMD at the California State Fair, infection would likely go undetected until after animals left the fair and that the subsequent outbreak would spread rapidly.
Finite-Volume Solvers for a Multilayer Saint-Venant System
Authors: Audusse Emmanuel , Bristeau Marie-Odile 
Published: October 2007

Finite-Volume Solvers for a Multilayer Saint-Venant SystemWe consider the numerical investigation of two hyperbolic shallow water models. We focus on the treatment of the hyperbolic part. We first recall some efficient finite volume solvers for the classical Saint-Venant system. Then we study their extensions to a new multilayer Saint-Venant system. Finally, we use a kinetic solver to perform some numerical tests which prove that the 2D multilayer Saint-Venant system is a relevant alternative to 3D hydrostatic Navier-Stokes equations.
Genuinely Multi-Dimensional Non-Dissipative Finite-Volume Schemes for Transport
Authors: Després Bruno , Lagoutière Frédéric 
Published: October 2007

Genuinely Multi-Dimensional Non-Dissipative Finite-Volume Schemes for TransportWe develop a new multidimensional finite-volume algorithm for transport equations. This algorithm is both stable and non-dissipative. It is based on a reconstruction of the discrete solution inside each cell at every time step. The proposed reconstruction, which is genuinely multidimensional, allows recovering sharp profiles in both the direction of the transport velocity and the transverse direction. It constitutes an extension of the one-dimensional reconstructions analyzed in (Lagoutière, 2005; Lagoutière, 2006).