bluuebunny/crossref_metadata_2025 huggingface dataset:
PETROLEUM SEEPAGES AT ASUK, DISKO, WEST GREENLAND: IMPLICATIONS FOR REGIONAL PETROLEUM EXPLORATION
Authors: Bojesen‐Koefoed J. A. , Bidstrup T. , Christiansen F. G. , Dalhoff F. , Gregersen U. , Nytoft H. P. , Nøhr‐Hansen H. , Pedersen A. K. , Sønderholm M.
Published: June 2007

Organic geochemical screening and biological marker analysis was carried out on a total of 45 Albian‐Cenomanian sandstone and mudstone samples collected from a landslide block on thenorth coast of Disko island, central West Greenland. The landslide block covers an area of severalsquare kilometres, and originated approximately 400 m up‐section from where it moved to itspresent position after the last glaciation. The mudstones are generally rich in organic carbon butshow no potential for petroleum generation. However, biodegraded oil stains were found in thepoorly lithified sandstones. Staining by undegraded or only slightly degraded oil in volcanic rocks iscommon in this region, but the occurrence described here is the only known outcrop where staining occurs in siliciclastic sediments, and also the only one known in which the oil is severely biodegraded.

The oil stains appear to represent a biodegraded variety of the Cretaceous marine shale derived Itilli oil type which is known from many locations in the Disko‐Nussusaq‐Svartenhuk Halvø region. The oils entered the sandstones before the landslide event, probably during or beforethe extrusion of the volcanic succession in the Paleogene.

This is the first time that a petroleum seepage has been found to the east of the Kuugannguaq‐Qunnillik fault zone, which is located approximately 30 km west of Asuk. The presence of stainingby marine oil at Asuk demonstrates that marine petroleum source rocks were deposited muchfurther eastwards than was previously thought, thus expanding the area of potential explorationsignificantly. The presence of marine source rocks to the east of the Kuugannguaq‐Qunnillik faultzone may explain the frequent observation of Direct Hydrocarbon Indicators in seismic datacollected in the Vaigat Sound.
A 3D HIGH RESOLUTION MODEL OF BOUNDING SURFACES IN AEOLIAN‐FLUVIAL DEPOSITS: AN OUTCROP ANALOGUE STUDY FROM THE PERMIAN ROTLIEGEND, NORTHERN GERMANY
Authors: Fischer C. , Gaupp R. , Dimke M. , Sill O.
Published: June 2007

The fluvial‐aeolian Rotliegend succession exposed in a quarry near Magdeburg (Flechtinger Höhenzug, Northern Germany) is an analogue for deeply‐buried gas‐bearing Rotliegend sandstones in the Southern Permian Basin. The spatial configuration of bounding surfaces within this succession was reconstructed with reference to twelve profiles with 926 sample points. Generally sub‐horizontal interdune migration surfaces were surveyed, and the areal extent of small‐scale superimposition surfaces and the thicknesses of intervening strata were measured. Based on these observations and also on the extent of different lithofacies types and on corresponding porosity and permeability data, a 3D lithofacies model (including bounding surface configurations) incorporating porosity and radial permeability was created using PETRELT™ software.

In the quarry, aeolian sandstones approximately 12 m thick (φ∼ 5‐11 vol. %, κradial∼ 0.01‐10mD) are separated into a number of tabular bed sets by sub‐horizontal interdune migration surfaces. The surfaces are often associated with thin pelitic intervals with low permeabilities which originate from deflation and sheet flow events. Aeolian deposits consist mainly of two lithotypes: low‐angle cross‐bedded, and steeply cross‐bedded medium‐grained sandstones. Superimposition surfaces occur at the base of the low‐angle cross‐bedded sandstone bodies. The highest porosities and permeabilities occur within the steeply cross‐bedded sandstones, reflecting intense eodiagenetic calcite and quartz cementation with subsequent calcite dissolution. The low‐angle cross‐bedded sandstones may act as flow baffles.

This outcrop‐derived, high resolution model may contribute to a better understanding of the subsurface architecture and reservoir properties of aeolian‐fluvial successions. Taking into consideration the centimetre‐ to metre‐scaled inhomogeneities observed at outcrop, lithotype modelling with reference to the occurrence of bounding surfaces may help to predict how similar reservoir rocks are partitioned.
DETERMINATION OF THE TEMPERATURE HISTORY FOR THE U THONG OILFIELD AREA (SUPHAN BURI BASIN, CENTRAL THAILAND) USING A REALISTIC SURFACE TEMPERATURE
Authors: Petersen H.I. , Mathiesen A.
Published: June 2007

The temperature history for the BPI‐W2 well in the oil‐producing Suphan Buri Basin, central Thailand, has been investigated using different surface temperatures (Ts). Two ID models using Ts values of 0°C and ∼22°C were able to fit the suppression‐corrected vitrinite reflectance (VR) values and burial peak temperatures (Tpeak) in the well. The geothermal gradient averaged over 3 km is ∼54°C/km for Ts= 0°C, whereas it is ∼42°C/km for Ts∼22°C. Ts= 0°C is, however, considered to be unrealistic and the ∼54°C/km gradient is therefore too high. Similarly, a previously determined geothermal gradient of 62°C/km is considered to be an overestimate. The geothermal gradient of ∼42°C/km is plausible compared to other geothermal gradients onshore and offshore Thailand, although it is at the low end. This may be due to a too low suppression correction for the measured VR values. The obtained temperature history can be used to predict measured present‐day temperatures of Ts∼22°C and 77°C in the reservoir in the U Thong oilfield. The obtained temperature history associated with the geothermal gradient of ∼42°C/km seems realistic as it predicts that the onset of oil generation at 107°C will have post‐dated reservoir and trap formation in Middle to Late Miocene times.
Sociolinguistic Horizons: Language and Sexuality
Authors: Queen Robin
Published: June 2007

In this essay, I examine the current state of research on the connections between language and sexuality and argue that the time has arrived for such research to adopt a more vigorous use of the scientific method, which will allow for testing the predictions made by the various theoretical interventions that have been proposed since the 1990s. I begin by outlining the major theoretical debate within the field, namely, the question of the place of social identity within a theory of language and sexuality and then detail several areas and trends in the research, including research focused on lexical and grammatical variation, language and sexual identity, language and heterosexuality, language and eroticism, and finally experimental approaches to language and sexuality. I conclude with a call for more integration of deductive and inductive approaches within the field.
The RELATionship Evaluation (RELATE) With Therapist‐Assisted Interpretation: Short‐Term Effects on Premarital Relationships
Authors: Larson Jeffry H. , Vatter Rebekka S. , Galbraith Richard C. , Holman Thomas B. , Stahmann Robert F.
Published: June 2007

This study assessed participant satisfaction with two interpretation formats and the effects of taking the RELATionship Evaluation (RELATE) on single young adults’ premarital relationships. Thirty‐nine engaged or seriously dating couples were assigned to one of three groups: (a) those who took RELATE and interpreted the results themselves, (b) those who took RELATE and participated in an interpretation session with a therapist, or (c) a control group. Results showed that taking RELATE with therapist assistance had a significant positive effect on perceived relationship satisfaction, commitment, opinions about marriage, feelings about marriage, and readiness for marriage. Positive effects also included increased awareness of strengths and challenges, improved couple communication, and the expectation of the prevention of future relationship problems. Taking RELATE without therapist assistance produced a small initial drop in relationship satisfaction followed by a marked improvement over time. Both genders approved of two interpretation formats—self‐interpretation and therapist‐assisted interpretation—with males slightly preferring therapist assistance. These results add to the literature on the usefulness of brief assessment techniques as effective interventions with premarital couples.
Modeling Hydrology in a Small Rocky Mountain Watershed Serving Large Urban Populations1
Authors: Lemonds Paula Jo , McCray John E.
Published: June 2007

Abstract:  This article describes the development of a calibrated hydrologic model for the Blue River watershed (867 km2) in Summit County, Colorado. This watershed provides drinking water to over a third of Colorado’s population. However, more research on model calibration and development for small mountain watersheds is needed. This work required integration of subsurface and surface hydrology using GIS data, and included aspects unique to mountain watersheds such as snow hydrology, high ground‐water gradients, and large differences in climate between the headwaters and outlet. Given the importance of this particular watershed as a major urban drinking‐water source, the rapid development occurring in small mountain watersheds, and the importance of Rocky Mountain water in the arid and semiarid West, it is useful to describe calibrated watershed modeling efforts in this watershed. The model used was Soil and Water Assessment Tool (SWAT). An accurate model of the hydrologic cycle required incorporation of mountain hydrology‐specific processes. Snowmelt and snow formation parameters, as well as several ground‐water parameters, were the most important calibration factors. Comparison of simulated and observed streamflow hydrographs at two U.S. Geological Survey gaging stations resulted in good fits to average monthly values (0.71 Nash‐Sutcliffe coefficient). With this capability, future assessments of point‐source and nonpoint‐source pollutant transport are possible.
Mixing Zone Characterization of Two Transition Terrain Streams With Tracers1
Authors: Divine Craig E. , Clemmer Ronald L. , Bilgin Azra , Clonts Jeff , Giordano Thomas J.
Published: June 2007

Abstract:  For most wastewater discharges to streams, the effluent creates a plume that becomes less distinct as it mixes with the receiving water. Constant‐discharge tracer studies were used to characterize the plume or physical mixing zone (PMZ) at two similar transition terrain streams. At both sites, the laterally unmixed PMZs did not extend across the entire stream and mixing occurred relatively quickly. The observed plumes were significantly smaller than the regulatory mixing zone (RMZ) allowed by the State of Colorado. At Site 1 mixing occurred within a much shorter distance due to the presence of a riffle zone located a few meters downstream of the discharge point. Interpretation of field data with an analytical model suggests that the effective transverse dispersion coefficient (kz) for the riffle zone at Site 1 (∼1 m2/s) was significantly higher than the average value over the longer nonriffle section at Site 2 (∼0.01 m2/s). These results imply that to achieve the fastest mixing in transition terrain streams, thereby minimizing the size of the PMZ, discharge outfalls should be located upstream and close to riffle zones.
Efficacy and anticarcinogenic activity of interferon for hepatitis C virus‐related compensated cirrhosis in patients with genotype 1b low viral load or genotype 2
Authors: Hasegawa Eiko , Kobayashi Masahiro , Kawamura Yusuke , Yatsuji Hiromi , Sezaki Hitomi , Hosaka Tetsuya , Akuta Norio , Suzuki Fumitaka , Suzuki Yoshiyuki , Arase Yasuji , Ikeda Kenji , Kumada Hiromitsu
Published: June 2007

Background:  We assessed the efficacy and anticarcinogenic effects of interferon (IFN) therapy in patients with hepatitis C virus (HCV)‐related cirrhosis.

Methods:  The study subjects were 123 Japanese patients with HCV‐related cirrhosis with genotype 1b low viral load or genotype 2 who received IFN from 1989 to 2005 (18 patients continue to receive IFN therapy). They included 81 men and 42 women aged 29–74 years (median, 56 years).

Results:  Univariate analysis identified four parameters that significantly influenced SVR; viral load (low HCV concentration, P < 0.001), duration of IFN therapy (≥ 52 weeks, P = 0.029), daily dose of IFN (≥ 6 million units, P = 0.018), induction therapy (presence, P = 0.010) and choline esterase (> 1.0 ΔpH, P = 0.037). Multivariate analysis identified viral load (risk ratio = 6.329, P < 0.001) and daily dose of IFN (risk ratio = 2.62, P = 0.042) as two independent parameters thatinfluenced SVR. During the observation period, newly developed hepatocellular carcinoma (HCC) was detected in 22 patients. The rates of development of HCC in patients with SVR were 5.8% at the fifth year and 10.3% at the 10th year, compared with 25.8% at the fifth year and 42.5% at the 10th year in non‐SVR patients. Multivariate analysis showed that IFN efficacy (SVR) was the only independent factor of hepatocarcinogenesis (hazard ratio: 0.185, 95% confidence interval: 0.042–0.810, P = 0.025)

Conclusion:  Among patients with HCV‐related cirrhosis, the rate of development of HCC is significantly less in patients with SVR.
Noradrenergic stimulation within midbrain raphe increases electrolyte excretion in rats
Authors: Cedraz‐Mercez P. L. , Mecawi A. S. , Lepletier A. , Araújo I. G. , Costa‐e‐Sousa R. H. , Rocha F. F. , Olivares E. L. , Medeiros M. A. , Reis L. C.
Published: June 2007

The present study was carried out to assess the influence of noradrenergic stimulation of the midbrain dorsal (DRN) and median raphe nuclei (MRN) on urinary volume and electrolyte excretion in hydrated rats. Wistar rats were implanted with a guide cannula into the MRN or DRN and then submitted to two intragastric administrations of water in order to attain an increased diuresis. The following treatments were performed. (1) Intra‐DRN microinjections of saline (0.2 μl), α1‐adrenergic agonist phenylephrine (PHE, 0.49 and 4.9 nmol in 0.2 μl), α2‐adrenergic antagonist idazoxan (IDZ, 0.42 and 4.2 nmol in 0.2 μl) or the α1‐adrenergic antagonist prazosin (PRZ, 0.24 and 2.4 nmol in 0.2 μl). (2) Intra‐MRN microinjections of saline, IDZ (4.2 nmol in 0.2 μl), PHE (4.9 nmol in 0.2 μl) or PRZ (2.4 nmol in 0.2 μl). Urine samples were subsequently collected over 120 min at 20 min intervals for photometric measurement of sodium and potassium. Intra‐DRN administration of PHE and IDZ significantly increased the urinary volume, natriuresis and kaliuresis. Intra‐DRN microinjection of a higher dose of PRZ reduced the urinary volume and both sodium and potassium excretion. Intra‐MRN microinjections of PHE, IDZ or PRZ did not induce any significant effect on urinary volume or electrolyte excretion. These data suggest that the increase of tonic excitatory noradrenergic input conveyed to DRN influences the hydroelectrolyte homeostasis, possibly through 5‐HTergic circuitry.
Impact of Transmission Intensity on the Accuracy of Genotyping To Distinguish Recrudescence from New Infection in Antimalarial Clinical Trials
Authors: Greenhouse Bryan , Dokomajilar Christian , Hubbard Alan , Rosenthal Philip J. , Dorsey Grant
Published: June 2007

Antimalarial clinical trials use genotyping techniques to distinguish new infection from recrudescence. In areas of high transmission, the accuracy of genotyping may be compromised due to the high number of infecting parasite strains. We compared the accuracies of genotyping methods, using up to six genotyping markers, to assign outcomes for two large antimalarial trials performed in areas of Africa with different transmission intensities. We then estimated the probability of genotyping misclassification and its effect on trial results. At a moderate-transmission site, three genotyping markers were sufficient to generate accurate estimates of treatment failure. At a high-transmission site, even with six markers, estimates of treatment failure were 20% for amodiaquine plus artesunate and 17% for artemether-lumefantrine, regimens expected to be highly efficacious. Of the observed treatment failures for these two regimens, we estimated that at least 45% and 35%, respectively, were new infections misclassified as recrudescences. Increasing the number of genotyping markers improved the ability to distinguish new infection from recrudescence at a moderate-transmission site, but using six markers appeared inadequate at a high-transmission site. Genotyping-adjusted estimates of treatment failure from high-transmission sites may represent substantial overestimates of the true risk of treatment failure.
Diversity of
penA
Alterations and Subtypes in
Neisseria gonorrhoeae
Strains from Sydney, Australia, That Are Less Susceptible to Ceftriaxone
Authors: Whiley David M. , Limnios E. Athena , Ray Sanghamitra , Sloots Theo P. , Tapsall John W.
Published: June 2007

Increasing numbers of
Neisseria gonorrhoeae
strains with decreased susceptibilities to ceftriaxone and other oral cephalosporins widely used for the treatment of gonorrhea have been isolated in Sydney, Australia, over several years. In this study, we examined the complete penicillin-binding protein 2 (PBP 2) amino acid sequences of 109 gonococci, selected on the basis of their diverse temporal and geographic origins and because they exhibited a range of ceftriaxone MICs: ≤0.03 μg/ml (
n
= 59), 0.06 μg/ml (
n
= 43), and 0.125 μg/ml (
n
= 7). Auxotyping, serotyping, and genotyping by
N. gonorrhoeae
multiantigen sequence typing sequence-based analysis was also performed. In total, 20 different amino acid sequence patterns were identified, indicating considerable variation in the PBP 2 sequences in this study sample. Only some of the
N. gonorrhoeae
isolates with significantly higher ceftriaxone MICs contained a mosaic PBP 2 pattern, while more isolates exhibited a nonmosaic PBP 2 pattern containing an A501V substitution. Although particular
N. gonorrhoeae
genotypes in our sample were shown to be less susceptible to ceftriaxone, the reduced susceptibility to ceftriaxone was not specific to any particular genotype and was observed in a broad range of auxotypes, serotypes, and genotypes. Overall, the results of our study show that
N. gonorrhoeae
strains exhibiting reduced sensitivity to ceftriaxone are not of a particular subtype and that a number of different mutations in PBP 2 may contribute to this phenomenon.
Extended-Spectrum-β-Lactamase-Producing
Enterobacteriaceae
Strains in Various Types of Private Health Care Centers
Authors: Arpin Corinne , Coulange Laure , Dubois Véronique , André Catherine , Fischer Isabelle , Fourmaux Sophie , Grobost Frédéric , Jullin Jacqueline , Dutilh Brigitte , Couture Jean-Francois , Noury Patrick , Lagrange Isabelle , Ducastaing Aline , Doermann Henri-Pierre , Quentin Claudine
Published: June 2007

During a 2004 survey, 49 extended-spectrum-β-lactamase-producing enterobacteria were collected in 20 French private health care centers and one local hospital. They included 12 CTX-M-producing
Escherichia coli
strains (1.8% versus 0.3% in a 1999 survey). Most of them belonged to the same clone and contained a
bla
CTX-M-15
gene on similar conjugative plasmids.
Increasing Ceftriaxone Resistance and Multiple Alterations of Penicillin-Binding Proteins among Penicillin-Resistant
Streptococcus pneumoniae
Isolates in Taiwan
Authors: Chiu Cheng-Hsun , Su Lin-Hui , Huang Yhu-Chering , Lai Jui-Chia , Chen Hsiu-Ling , Wu Tsu-Lan , Lin Tzou-Yien
Published: June 2007

The rate of nonsusceptibility of penicillin-resistant
Streptococcus pneumoniae
strains to ceftriaxone increased significantly in Taiwan in 2005. Approximately 90% of the ceftriaxone-nonsusceptible isolates were found to be of four major serotypes (serotypes 6B, 14, 19F, and 23F). Seven amino acid alterations in the penicillin-binding protein 2B transpeptidase-encoding region specifically contributed to the resistance.
Comparative Role of Immunoglobulin A in Protective Immunity against the Bordetellae
Authors: Wolfe Daniel N. , Kirimanjeswara Girish S. , Goebel Elizabeth M. , Harvill Eric T.
Published: June 2007

The genusBordetellaincludes a group of closely related mammalian pathogens that cause a variety of respiratory diseases in a long list of animals (B. bronchiseptica) and whooping cough in humans (B. pertussisandB. parapertussis). While past research has examined how these pathogens are eliminated from the lower respiratory tract, the host factors that control and/or clear the bordetellae from the upper respiratory tract remain unclear. We hypothesized that immunoglobulin A (IgA), the predominant mucosal antibody isotype, would have a protective role against these mucosal pathogens. IgA−/−mice were indistinguishable from wild-type mice in their control and clearance ofB. pertussisorB. parapertussis, suggesting that IgA is not crucial to immunity to these organisms. However, naïve and convalescent IgA−/−mice were defective in reducing the numbers ofB. bronchisepticain the upper respiratory tract compared to wild-type controls. Passively transferred serum from convalescent IgA−/−mice was not as effective as serum from convalescent wild-type mice in clearing this pathogen from the tracheae of naive recipient mice. IgA induced byB. bronchisepticainfection predominantly recognized lipopolysaccharide-containing O-antigen, and antibodies against O-antigen were important to bacterial clearance from the trachea. Since an IgA response contributes to the control ofB. bronchisepticainfection of the upper respiratory tract, immunization strategies aimed at inducingB. bronchiseptica-specific IgA may be beneficial to preventing the spread of this bacterium among domestic animal populations.
OPTICAL PROPERTIES OF BORO-GERMANATE GLASS SYSTEMS
Authors: NADEEM M. Y. , AWAN I. M. , WASIQ M. F.
Published: June 2007

Three samples of boro-germanate glass system ( GeO2– B2O3) were prepared by cooling the melt from 1473°K in the compositional series containing 40, 35 and 30 mol% B2O3. For these glasses the optical absorbance, % transmission, optical band gap, relative permittivity (εr), index of refraction (n) and index of dispersion (Abbe No., Vd) have been determined. The position of the absorption edge and hence the optical band gap (Eopt) was found to depend on glass composition. The absorption edge was attributed to indirect transitions. The values of Eoptand ndwere observed to decrease with increasing B2O3content while εrand Vdincreased with increasing B2O3content.
NON-ADIABATIC ARBITRARY GEOMETRIC PHASE GATE IN 2-QUBIT SPIN MODEL
Authors: TONG YU
Published: June 2007

We study a 2-qubit spin model for the possibility of realizing an arbitrary geometric quantum phase gate in terms of a single coherent magnetic pulse with multi-harmonic frequency. Using resonant transition approximation, the time-dependent Hamiltonian of two coupled spins can be solved analytically. The time evolution of the wave function is obtained without adiabatic approximation. The parameters of magnetic pulse, such as the frequency, amplitude, phase of each harmonic part as well as the time duration of the pulse are determined for achieving an arbitrary non-adiabatic geometric phase gate. The requirement of materials for realizing such a gate is analyzed. As a result, the non-adiabatic geometric controlled phase gates and A–A phase are also addressed.
ACIDITY AND BASICITY OF ALKOXIDES: ATTAINMENT OF HYDRATION CLUSTERS USING THE AGOA METHODOLOGY
Authors: DE OLIVEIRA BOAZ GALDINO , DE ALMEIDA VASCONCELLOS MÁRIO LUIZ ARAÚJO
Published: June 2007

The optimized geometries of the methoxy, ethoxy, iso-propoxy and tert-butoxy anions were calculated using the B3LYP/6-311++G(d, p) theoretical level. Thereby, these structures were used to explore their hydration clusters by means of the AGOA methodology. Analyzing the molecular electrostatic potential of the solute and using the TIP4P model to locate the water molecules over the alkoxide anions, it was observed that the energies of the hydration clusters decrease in order from methoxy to the tert-butoxy. These results corroborate the experimental acidity of the correspondent conjugate alcohols, indicating that the AGOA methodology can be used as an efficient computational methodology to appraise the structures of molecules in aqueous media.
THE DETERMINATION OF ENERGY BY AB INITIO METHODS: ESTIMATION OF ERRORS AND SOME IMPROVEMENTS
Authors: JALBOUT ABRAHAM F.
Published: June 2007

This work presents a statistical analysis of errors in the ab initio determination of molecular energy. These sets of analyses have allowed us to separate the errors in systematic and random components and also to realize that differences between experimental data and theoretical calculations are larger than those initially suspected. Although there is a limit to how small this difference can be analyzed by our methods, procedures to improve ab initio molecular energies are proposed. This has been achieved by reducing the systematic error obtained by correlating the calculated results to the most accurate data (in this case CCSD (T)), as well as by reducing the random error by mixing the results of different standard procedures.
MOLECULAR DYNAMICS SIMULATION OF FOLDING OF A SHORT HELICAL TOXIN PEPTIDE
Authors: TSAI YI-LEN , CHEN HWUNG-WEN , LIN TOPP , WANG WEI-ZHOU , SUN YING-CHIEH
Published: June 2007

A molecular dynamics simulation of the folding of a short helical toxin peptide was carried out. The simulation gave a folding time of ~10 ns, which is longer than typical time of ~1 ns for the formation of 1–2 helical turns. The simulation demonstrates that a helical peptide with disulfide bonds, which may encounter extra steric hindrance compared with the peptide without disulfide bonds, can fold in nanosecond timescale. An analysis shows that this folding time should correspond to the folding time in weak denaturation condition in experiment. Interactions and factors affecting folding pathways are analyzed and discussed.
THEORETICAL STUDY OF SANDWICH COMPLEXES [Fe(η4-E4)2]2-(E = N, P, As, Sb, AND Bi)
Authors: LI ZHIWEI , ZHAO CUNYUAN , CHEN LIUPING
Published: June 2007

The equilibrium geometries, energies, harmonic vibrational frequencies, stability, and aromaticities for the [Formula: see text], E4Fe , and [ Fe (η4- E4)2]2-( E = N, P, As, Sb, and Bi ) species are studied using density functional theory (DFT). The ground states of the E4Fe and [ Fe (η4- E4)2]2-systems are predicted to be Csand D4dstructures, respectively. Orbital analysis indicates that the orbital interactions between the π orbitals of the ligands and the atomic orbitals of the d6iron center are the main bonding scheme for these [ Fe (η4- E4)2]2-(D4d) complexes. The stability of the [ Fe (η4- E4)2]2-complexes exhibits the order P > As > Sb > Bi > N for E. On the basis of comparison with the known ferrocene, the NICS analysis confirms that the [ Fe (η4- E4)2]2-(D4d) as well as ferrocene are aromatic. The dissected NICS reveals that the aromaticities of the [ Fe (η4- E4)2]2-(D4d) are primarily attributed to the effects of their E–E π bonds and Fe lone pairs.
A THEORETICAL INVESTIGATION OF STRUCTURAL, SPECTROSCOPIC AND THERMODYNAMIC PROPERTIES OF CYCLODECANE
Authors: FERREIRA DALVA E. C. , DE ALMEIDA WAGNER B. , DOS SANTOS HÉLIO F.
Published: June 2007

The torsion potential energy surface for cyclodecane has been examined using molecular mechanics and quantum chemical methods. The boat-chair-boat (BCB) conformer is predicted as the most stable structure at all levels of theory employed, in agreement with low temperature experiments. We found 13 low-energy conformers that cover a range of ~10 kcal mol-1. The relative abundance of the main isomers (named BCB, TBC, TBCC and TCCC) as a function of the temperature is discussed. In addition, energy calculations at high correlated levels of theory (MP4(SDTQ) and CCSD(T)) were for the first time performed for these conformations. In general, the predicted Gibbs population is in fairly good agreement with the experimental data. The simulated IR, VCD and 13 C NMR spectra were obtained showing good accordance with the observed data, providing important features for conformational analysis of cyclodecane.
INVESTIGATION OF THE INTERACTION OF HYDROXYL AND HYDROPEROXYL RADICALS WITH ETHENE IN THE PRESENCE OF WATER MOLECULES USING COMPUTATIONAL METHODS
Authors: JALILI SEIFOLLAH , SOLEIMANI MINA
Published: June 2007

In this work, the interaction of hydroxyl and hydroperoxyl radicals with ethene in the presence of water molecules and the stability of C2H4+ HOx+ ( H2O )y; x = 1–2, y = 0–5 clusters were investigated using computational methods. Also, hydrogen bond of these clusters was investigated using Density Functional Theory (DFT) and Atoms in Molecules (AIM) theory. Thermodynamical parameters for the interaction of hydroxyl and hydroperoxyl radicals with ethene in the presence of water molecules were also calculated. We report new results for the interaction of hydroxyl and hydroperoxyl radicals with ethene in the presence of water molecules.
COMPUTATIONAL INSIGHTS ON THE LONE PAIR INDUCED BARRIER MODULATION IN THE THERMAL REARRANGEMENT OF 6-HALO-2-PYRONES
Authors: AKILANDESWARI LAKSHMINARAYANAN , VENUVANALINGAM PONNAMBALAM
Published: June 2007

2-pyrones undergo intramolecular thermal rearrangement resulting in the migration of groups at 3-position to 5-position and vice-versa. Rearrangement of 6-halopyrone is a tandem process involving electrocyclic ring opening and closure (ERO & ERC), rotation, sigmatropic shift. It has been modeled at MP2/6-31g (d) level to understand the migratory aptitude of the halogens. Computations show that electrocyclic transition state and the corresponding intermediate which could not be located in 2-pyrone rearrangement have been located for 6-fluoropyrone and 6-chloropyrone. Halogens effectively modulate the barriers of all the steps involved and NBO (Natural Bond Orbital) analyses clearly reveal the involvement of lone pairs in activating rotation and sigmatropic shift, and deactivating ERO and ERC.
THEORETICAL STUDY ON INTERNAL ROTATION OF NITROSOUREAS AND TOXICOLOGICAL ANALYSIS
Authors: CUI YA SONG , ZHAO LI JIAO , LIU YONG DONG , ZHONG RU GANG
Published: June 2007

A theoretical study has been carried out for internal rotation of nitrosoureas at the B3LYP/6-311G* level of theory. For each nitrosourea compound, two ground state structures have been found and the E isomer is predicted to be more stable than the Z isomer. Two transition state conformations for the isomerization have also been obtained and the calculated results show that the isomerization through TS1 is easier than that through TS2. The relationship between energy barrier and toxicity has also been investigated. It is concluded that the carcinogenic potency increases along with the decrease of rotational energy barrier.
Endometriosis of the Appendix Resulting in Perforated Appendicitis
Authors: Hasegawa Toru , Yoshida Koichi , Matsui Kazuhiro
Published: June 2007

Endometriosis is a relatively common disease among women of reproductive age. However, gastrointestinal endometriosis is rare and endometriosis of the appendix resulting in perforated appendicitis is even rarer. We experienced a case of endometriosis of the appendix manifesting as panperitonitis caused by perforation of the appendix. The patient was a 35-year-old woman who was hospitalized with an acute abdomen. She was diagnosed with panperitonitis and underwent urgent laparotomy. When perforation of the appendix was detected, appendectomy and intraperitoneal drainage were performed. Pathological examination revealed endometriosis extending from the muscularis propria to the subserosa, and a diagnosis of endometriosis of the appendix was made. We consider the relevant literature describing the mechanism by which endometriosis of the appendix occurs, and the association between endometriosis of the appendix and acute appendicitis.
Peptic Ulcer Perforation as the First Manifestation of Previously Unknown Primary Hyperparathyroidism
Authors: Efremidou Eleni I. , Liratzopoulos Nikolaos , Papageorgiou Michael S. , Karanikas Michael , Pavlidou Evdoxia , Romanidis Konstantinos , Manolas Konstantinos J.
Published: June 2007

A patient admitted for acute abdomen was incidentally found with elevated serum calcium level. In surgery, under conservative treatment of the hypercalcemia, a perforated duodenal ulcer was found and simple closure was performed. Postoperatively, calcium level continued to rise, parathyroid hormone was elevated and ultrasonographic examination showed a lesion in the right anterior neck, while serum gastrin level was normal, thus documenting the diagnosis of primary hyperparathyroidism. Conservative treatment had no effect on calcium level and the patient was subjected to emergency neck exploration, where a large parathyroid adenoma was removed. After surgery, calcium and PTH levels were normalized and the patient was discharged on the 5th postoperative day. Peptic ulcer and its complications are usual manifestations of primary hyperparathyroidism, with or without increased gastrin level. On the other hand, cases of a perforation of peptic ulcer as the first clinical manifestation of primary hyperparathyroidism are extremely rare.
Sterilized Mosquito Net versus Commercial Mesh for Hernia Repair
Authors: Wilhelm T.J. , Freudenberg S. , Jonas E. , Grobholz R. , Post S. , Kyamanywa P.
Published: June 2007

Background: In industrialized countries alloplastic meshes are routinely used for hernia repair. However, in developing countries they are rarely available or affordable. This study compares textile properties and tissue response of commercial polypropylene mesh (PM) vs. sterilized nylon mosquito net (MN). Methods: Textile properties were examined in vitro. In 12 goats one MN and one PM (5.5 × 8 cm) were implanted onto the posterior layer of the rectus sheath. Wound healing was clinically assessed. Histology was assessed after 4 or 16 weeks. Results: MN was thinner and lighter, but weaker than PM. All wounds healed without complications. After 16 weeks foreign body granulomas in the MN group contained a higher proportion of inflammatory tissue (32.7 vs. 22.1%) and more giant cells (3.1 vs. 1.7/10 granulomas) with a significantly lower partial volume of foreign body (23.2 vs. 36.9%). Partial volume of fibrotic tissue was similar. MN was 1,000-fold cheaper than PM. Conclusions: PM was superior concerning strength and extent of inflammatory response. However, the findings indicate that MN might serve as a cheap substitute if an alloplastic mesh is needed but no commercial one is available or affordable. Further studies are justified which should include mosquito nets of different materials and long-term outcome.
Effects of Isoniazid on Viability, Cell Morphologies and Acid Fastness Properties of Mycobacterium avium NCTC 8559 during the Growth Cycle
Authors: Mohamad Suriyati , Ibrahim Pazilah , Wahab Habibah A.
Published: June 2007

Our previous study demonstrated that the effects of isoniazid (INH) on Mycobacterium tuberculosis at the cellular level varied according to the growth phases. In this study, the variations in the INH action on M. avium strain NCTC 8559 are reported. M. avium cells grown on Middlebrook 7H10 agar were harvested at different stages of their growth cycle, exposed to the minimum inhibitory concentration of INH, stained with acid-fast staining for morphological changes and acid fastness properties, and the number of colonies were evaluated for viability studies. The study demonstrated that M. avium NCTC 8559 cells at the initial and fragmentation stages of the growth cycle were most susceptible to INH.
Effect of 5-Fluorouracil and Mitomycin on the Healing of Intestinal Anastomosis
Authors: Shukla Vijay K. , Pandey Manoj , Das P.C.L. , Tiwary S.K. , Chansouria J.P.N. , Kumar Mohan , Singh Gurpreet , Pandey S.K. , Singh Gajendra
Published: June 2007

Objective: Antineoplastic agents affect the healing of intestinal anastomosis. The aim was to evaluate the effect of 5-fluorouracil (5-FU) and mitomycin on the healing of the intestinal anastomosis and their schedule of administration. Material and Methods: Eighty-nine male albino Charles Foster rats with a mean weight of 256.57 g were divided into six groups. Group A represents the control, while in others varying schedules of chemotherapy (5-FU and mitomycin) were administered. The sacrifices were made on days 7, 14 and 21 postoperatively and bursting pressure and hydroxyproline content were measured. Results: Nine rats died before completion of the experiment and were excluded. Adhesions were noted in all rats on sacrifice. The mean bursting pressure of normal intestine (group A) was 252 mm Hg. The bursting pressure was lower on day 7 (208 mm Hg) and it subsequently increased by day 21 (230 mm Hg). The mean bursting pressure in groups B, C, D and E was 174, 194, 182 and 188 mm Hg and it subsequently increased to 232, 272, 244 and 286 mm Hg. There was no difference in the pattern of bursting pressure in colon and ileum. The mean hydroxyproline content of ileum (group A) on day 7 was 34.37 mg/g tissue. The hydroxyproline content of the ileum in groups B, C, D and E was 15.08, 27.03, 7.75 and 21.04 mg/g tissue. There was a significant decrease in hydroxyproline content following anastomosis and chemotherapy. Conclusions: The effect of chemotherapy was pronounced when administered on the day of surgery or in the immediate pre- or postoperative period. Hence administration of chemotherapy during this period may be harmful.
Clinical Outcomes of Palliative Surgery Including a Systemic-to-Pulmonary Artery Shunt in Infants With Cyanotic Congenital Heart Disease
Authors: Li Jennifer S. , Yow Eric , Berezny Katherine Y. , Rhodes John F. , Bokesch Paula M. , Charpie John R. , Forbus Geoffrey A. , Mahony Lynn , Boshkov Lynn , Lambert Virginie , Bonnet Damien , Michel-Behnke Ina , Graham Thomas P. , Takahashi Masato , Jaggers James , Califf Robert M. , Rakhit Amit , Fontecave Sylvie , Sanders Stephen P.
Published: June 2007

Background—

Aspirin (ASA) often is used to prevent thrombosis in infants with congenital heart disease after placement of a systemic-to–pulmonary artery shunt, but its effect on outcomes is unknown.

Methods and Results—

The present multicenter study prospectively collected data on 1-year postoperative rates of death, shunt thrombosis, or hospitalization age <4 months for bidirectional Glenn/hemi-Fontan surgery in 1004 infants. The use and dose of ASA were recorded. Kaplan-Meier event rates were calculated for each event and the composite outcome, and a Cox regression model was constructed for time to event. Model terms were ASA use and type of surgery, with adjustment for age at surgery. Diagnoses were hypoplastic left heart syndrome (n=346), tricuspid atresia (n=103), tetralogy of Fallot (n=127), pulmonary atresia (n=177), heterotaxy syndrome (n=38), and other (n=213). There were 344 shunts placed without cardiopulmonary bypass (closed shunt), 287 shunts with bypass (open shunt), 323 Norwood procedures, and 50 Sano procedures. Overall, 80% of patients received ASA. One-year postoperative events rates were high: 38% for the composite end point, 26% for death, and 12% for shunt thrombosis. After the exclusion of patients with early mortality, patients receiving ASA had a lower risk of shunt thrombosis (hazard ratio, 0.13;
P
=0.008) and death (closed shunt: hazard ratio, 0.41,
P
=0.057; open shunt: hazard ratio, 0.10,
P
<0.001; Norwood: hazard ratio, 0.34,
P
<0.001; Sano: hazard ratio, 0.68,
P
=NS) compared with those not receiving ASA.

Conclusions—

The morbidity and mortality for infants after surgical placement of a systemic-to–pulmonary artery shunt are high. ASA appears to lower the risk of death and shunt thrombosis in the present observational study.
Serial Biomarker Measurements in Ambulatory Patients With Chronic Heart Failure
Authors: Miller Wayne L. , Hartman Karen A. , Burritt Mary F. , Grill Diane E. , Rodeheffer Richard J. , Burnett John C. , Jaffe Allan S.
Published: June 2007

Background—

Cardiac troponin T (cTnT) and B-type natriuretic peptide (BNP) have been used to estimate prognosis in heart failure; however, most studies have evaluated decompensated patients with single measurements. To determine if there are advantages to serial measurements, we evaluated stable chronic heart failure patients every 3 months for 2 years.

Methods and Results—

A cohort of 190 New York Heart Association class III–IV heart failure patients was prospectively enrolled from June 2001 to January 2004. Primary end points were death, cardiac transplantation, or hospitalization. At study enrollment cTnT was <0.01 ng/mL in 87 (45.8%) patients, 0.01 to 0.03 ng/mL in 50 (26.3%) patients, and >0.03 ng/mL in 53 (27.9%) patients. An increase in cTnT above normal (<0.01 ng/mL) carried a 3.4-fold increased risk (
P
=0.019). Further increases (≥20%) from an elevated level worsened the overall risk (hazard ratio, 5.09;
P
<0.001). BNP was elevated (>95th percentile for age and gender normal population) in 122 (64.2%) patients. An elevation of BNP from normal at any time during the study was associated with a poor outcome, but, once elevated, further changes in BNP (increases or decreases) remained associated with the same risk (hazard ratio, 5.09;
P
<0.001). Combined elevations of cTnT (>0.03 ng/mL) and BNP defined the highest risk group (hazard ratio, 8.58;
P
<0.001).

Conclusions—

Elevations of cTnT or BNP from normal detected at any time during clinical follow-up in ambulatory patients with chronic heart failure are highly associated with an increased risk of events. Further increases in cTnT contribute to additional risk. Combined elevations of cTnT and BNP contribute the highest risk. The ability to monitor changes by serial measurements adds substantially to the assessment of risk in this patient population.
Effects of Excessive Long-Term Exercise on Cardiac Function and Myocyte Remodeling in Hypertensive Heart Failure Rats
Authors: Schultz Rebecca L. , Swallow John G. , Waters Robert P. , Kuzman James A. , Redetzke Rebecca A. , Said Suleman , de Escobar Gabriella Morreale , Gerdes Anthony M.
Published: June 2007

The long-term effects of exercise on cardiac function and myocyte remodeling in hypertension/progression of heart failure are poorly understood. We investigated whether exercise can attenuate pathological remodeling under hypertensive conditions. Fifteen female Spontaneously Hypertensive Heart Failure rats and 10 control rats were housed with running wheels beginning at 6 months of age. At 22 months of age, heart function of the trained rats was compared with heart function of age-matched sedentary hypertensive and control rats. Heart function was measured using echocardiography and left ventricular catheterization. Cardiac myocytes were isolated to measure cellular dimensions. Fetal gene expression was determined using Western blots. Exercise did not significantly impact myocyte remodeling or ventricular function in control animals. Sedentary hypertensive rats had significant chamber dilatation and cardiac hypertrophy. In exercised hypertensive rats, however, exercise time was excessive and resulted in a 21% increase in left ventricular diastolic dimension (
P
<0.001), a 24% increase in heart to body weight ratio (
P
<0.05), a 27% increase in left ventricular myocyte volume (
P
<0.01), a 13% reduction in ejection fraction (
P
<0.001), and a 22% reduction in fractional shortening (
P
<0.01) compared with sedentary hypertensive rats. Exercise resulted in greater fibrosis and did not prevent activation of the fetal gene program in hypertensive rats. We conclude that excessive exercise, in the untreated hypertensive state can have deleterious effects on cardiac remodeling and may actually accelerate the progression to heart failure.
A Geriatric Peace? The Future of U.S. Power in a World of Aging Populations
Authors: Haas Mark L.
Published: June 2007

In the coming decades, the most powerful states in the international system will face a challenge unlike any experienced in the history of great power politics: significant aging of their populations. Global aging will be a potent force for the continuation of U.S. economic and military dominance. Aging populations are likely to produce a slowdown in states' economic growth at the same time that governments will face substantial pressure to pay for massive new expenditures for elderly care. This economic dilemma will create such an austere fiscal environment that the other great powers will lack the resources necessary to overtake the United States' huge power lead. Moreover, although the U.S. population is growing older, it is doing so to a lesser extent and less quickly than all of the other major actors in the system. Consequently, the economic and fiscal costs created by social aging—as well as their derivative effects on military spending—will be significantly lower for the United States than for potential competitors. Nevertheless, the United States will experience substantial new costs created by its own aging population. As a result, it will most likely be unable to maintain the scope of its current international position and will be less able to realize key international objectives, including preventing the proliferation of weapons of mass destruction, funding nation building, and engaging in military humanitarian interventions.
“Virtual” Atmospheric and Oceanic Circulation in the Earth Simulator
Authors: Ohfuchi Wataru , Sasaki Hideharu , Masumoto Yukio , Nakamura Hisashi
Published: June 2007

High-resolution simulations of the atmospheric and oceanic general circulations on the Earth Simulator are briefly introduced to a wider research and educational community. Some early results have been published and are reviewed in this article. The high-resolution simulations may have more information in certain aspects than observations while the simulations need to be validated. On the other hand, high-resolution observations in which uncertainties are unavoidable are now available. Possible close collaboration between observational and simulation research is proposed.
Observer Bias in Daily Precipitation Measurements at United States Cooperative Network Stations
Authors: Daly Christopher , Gibson Wayne P. , Taylor George H. , Doggett Matthew K. , Smith Joseph I.
Published: June 2007

The Cooperative Observer Program (COOP), established over 100 years ago, has become the backbone of temperature and precipitation data that characterize means, trends, and extremes in U.S. climate. However, significant and widespread biases in the way COOP observers measure daily precipitation have been discovered. These include 1) underreporting of light precipitation events (daily totals of less than 0.05 in., or 1.27 mm), and 2) overreporting of daily precipitation amounts evenly divisible by five- and/or ten-hundredths of an inch, that is, 0.10, 0.25, 0.30 in., etc. (2.54, 6.35, 7.62 mm, etc.). Observer biases were found to be highly variable in space and time, which has serious implications for the spatial and temporal trends and variations of commonly used precipitation statistics. In addition, it was found that few COOP stations had sufficiently complete data to allow the calculation of stable precipitation statistics for a stochastic weather simulation model. Out of more than 12,000 COOP stations nationally, only 784 (6%) passed data completeness and observer bias screening tests for the climatological period 1971–2000. Of the 1221 COOP stations selected for the U.S. Historical Climate Network (USHCN), which provides much of the country's official data on climate trends and variability over the past century, only 221 stations (18%) passed these tests. More effective training materials and regular communication with COOP observers could reduce observer bias in the future. However, it is unlikely that observer bias can be eliminated. One solution is to automate the COOP precipitation measurement system, but this is an expensive option, and may increase other biases associated with automated precipitation measurement. Further analyses are needed to better quantify and characterize observer bias, and to develop methods for dealing with its effects.