bluuebunny/crossref_metadata_2025_split huggingface dataset:
Toward anharmonic computations of vibrational spectra for large molecular systems
Authors: Barone Vincenzo , Biczysko Malgorzata , Bloino Julien , Borkowska‐Panek Monika , Carnimeo Ivan , Panek Pawel 
Published: September 2011

AbstractThe subtle interplay of several different effects makes the interpretation and analysis of experimental spectra in terms of structural and dynamic characteristics a very challenging task. In this context, theoretical studies can be very helpful, and this is the reason behind the rapid evolution of computational spectroscopy from a highly specialized research field toward a versatile and widespread tool. However, in the case of vibrational spectra of large molecular systems, the most popular approach still relies on a harmonic treatment, because of the difficulty to explore the multidimensional anharmonic potential energy surface. These can be overcome considering that, in many cases, the vibrational transitions are well localized and only some of them are observed experimentally. To this aim, the procedure for the simulation of vibrational spectra of large molecular systems beyond the harmonic approximation is discussed. The quality of system‐specific reduced dimensional anharmonic approaches is first validated by comparison with computations taking into account all modes simultaneously for anisole and glycine. Next, the approach is applied to two larger systems, namely glycine adsorbed on a silicon surface and chlorophyll‐a in solution, and the results are compared with experimental data showing significant improvement over the standard harmonic approximation. Our results show that properly tailored reduced dimension anharmonic approaches stand as feasible routes for state‐of‐the‐art computational spectroscopy studies and allow to take into account both anharmonic and environmental effects on the spectra even for relatively large molecular systems. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2012
Resizing Metal‐Coated Nanopores Using a Scanning Electron Microscope
Authors: Chansin Guillaume A. T. , Hong Jongin , Dusting Jonathan , deMello Andrew J. , Albrecht Tim , Edel Joshua B. 
Published: September 2011

AbstractElectron beam‐induced shrinkage provides a convenient way of resizing solid‐state nanopores in Si3N4 membranes. Here, a scanning electron microscope (SEM) has been used to resize a range of different focussed ion beam‐milled nanopores in Al‐coated Si3N4 membranes. Energy‐dispersive X‐ray spectra and SEM images acquired during resizing highlight that a time‐variant carbon deposition process is the dominant mechanism of pore shrinkage, although granular structures on the membrane surface in the vicinity of the pores suggest that competing processes may occur. Shrinkage is observed on the Al side of the pore as well as on the Si3N4 side, while the shrinkage rate is observed to be dependent on a variety of factors.
A review of methods for evaluation of maturity models for process improvement
Authors: Helgesson Yeni Yuqin Li , Höst Martin , Weyns Kim 
Published: September 2011

SUMMARYMaturity models are widely used in process improvement. The users of a maturity model should be confident that the weak points of the assessed processes can be found, and that the most valuable changes are introduced. Therefore, the evaluation of maturity models is an important activity. In this paper, a mapping study of the literature on the evaluation of maturity models is presented. Two databases are searched resulting in a set of relevant papers. The identified papers can be classified according to six categories, namely the maturity model under evaluation, type of evaluation, relation of the evaluators/authors to the maturity model, level of objectivity, main purpose of the paper, and size of study. Further, a framework of different evaluations of maturity models is developed, and the relevant papers are mapped to the framework. Finally, the relevant research on the evaluation of the maturity models in the Capability Maturity Model family is discussed in more detail. The result of this mapping study is a clear overview of how the evaluation of maturity models has been done, and some discussions are provided for further research on the evaluation of commonly used or newly developed maturity models. Copyright © 2011 John Wiley & Sons, Ltd.
Lossless asymmetric single instruction multiple data codec
Authors: Wassenberg Jan 
Published: September 2011

SUMMARYThis report introduces a new lossless asymmetric single instruction multiple data codec designed for extremely efficient decompression of large satellite images. A throughput in excess of 3GB/s allows decompression to proceed in parallel with asynchronous transfers from fast block devices such as disk arrays. This is made possible by a simple and fast single instruction multiple data entropy coder that removes leading null bits. Our main contribution is a new approach for vectorized prediction and encoding. Unlike previous approaches that treat the entropy coder as a black box, we account for its properties in the design of the predictor. The resulting compressed stream is 1.2 to 1.5 times as large as JPEG‐2000, but can be decompressed 100 times as quickly – even faster than copying uncompressed data in memory. Applications include streaming decompression for out of core visualization. To the best of our knowledge, this is the first entirely vectorized algorithm for lossless compression. Copyright © 2011 John Wiley & Sons, Ltd.
Entwurf und Nachweisführung von Grout‐Verbindungen unter Berücksichtigung der Beanspruchungssituation in Tragstrukturen von Offshore‐Windenergieanlagen
Authors: Scharff Rüdiger , Siems Michael 
Published: September 2011

AbstractDer folgende Beitrag stellt ein praxisorientiertes Bemessungskonzept für Grout‐Verbindungen von Tragstrukturen für Offshore‐Windenergieanlagen vor. Es werden zylindrische Verbindungen mit Schubrippen betrachtet. Die kombinierte Einwirkung von Biegemomenten und Normalkräften wird in dem Konzept direkt berücksichtigt und die übliche Nachweisführung über empirische Bemessungsformeln verlassen. Die wirklichkeitsnahe Abbildung der physikalischen Effekte in den Kontaktfugen erfolgt in zwei aufeinander abgestimmten Finite‐Elemente‐Modellen. Nach einer detaillierten Betrachtung der auftretenden Tragmechanismen in einer Verbindung ohne Schubrippen werden die vorhandenen physikalischen Effekte beim Vorhandensein von Schubrippen in einem Submodell untersucht. Die daraus gewonnenen Erkenntnisse über die Kraftverteilung zwischen Druckstreben und Reibverbund werden anschließend über vereinfachte Federmodelle in das globale numerische Modell integriert. Auf diese Weise kann mit vertretbarem numerischem Aufwand das reale Tragverhalten einer Grout‐Verbindung mit Schubrippen zuverlässig nachgewiesen werden.Design of grouted joints of structures for offshore wind turbines taking the loading situation into consideration. The following article presents a practical design concept for grouted joints of structures for offshore wind turbines. Cylindrical connections with shear keys are considered. In this concept the combined action of bending moments and normal forces is directly taken into account thus the usage of empirical design formulas can be omitted. The realistic representation of physical effects in the contact joint is carried out in two complementary finite element models. After a detailed examination of the structural mechanisms that occur in a connection without shear keys, the existing physical effects in the presence of shear keys are examined in a sub model. The knowledge about the force distribution between the struts and the friction stresses is subsequently integrated in the global numerical model using simplified spring models. In this way the design calculations for a grouted joint with shear keys can be carried out with reasonable numerical effort taking into account the real structural behaviour.
Intra‐ and interobserver variability in fetal ultrasound measurements
Authors: Sarris I. , Ioannou C. , Chamberlain P. , Ohuma E. , Roseman F. , Hoch L. , Altman D. G. , Papageorghiou A. T. ,   for the International Fetal and Newborn Growth Consortium for the 21 Century (INTERGROWTH‐21)
Published: September 2011

AbstractObjectiveTo assess intra‐ and interobserver variability of fetal biometry measurements throughout pregnancy.MethodsA total of 175 scans (of 140 fetuses) were prospectively performed at 14–41 weeks of gestation ensuring an even distribution throughout gestation. From among three experienced sonographers, a pair of observers independently acquired a duplicate set of seven standard measurements for each fetus. Differences between and within observers were expressed in measurement units (mm), as a percentage of fetal dimensions and as gestational age‐specific Z‐scores. For all comparisons, Bland–Altman plots were used to quantify limits of agreement.ResultsWhen using measurement units (mm) to express differences, both intra‐ and interobserver variability increased with gestational age. However, when measurement of variability took into account the increasing fetal size and was expressed as a percentage or Z‐score, it remained constant throughout gestation. When expressed as a percentage or Z‐score, the 95% limits of agreement for intraobserver difference for head circumference (HC) were ± 3.0% or 0.67; they were ± 5.3% or 0.90 and ± 6.6% or 0.94 for abdominal circumference (AC) and femur length (FL), respectively. The corresponding values for interobserver differences were ± 4.9% or 0.99 for HC, ± 8.8% or 1.35 for AC and ± 11.1% or 1.43 for FL.ConclusionsAlthough intra‐ and interobserver variability increases with advancing gestation when expressed in millimeters, both are constant as a percentage of the fetal dimensions or when reported as a Z‐score. Thus, measurement variability should be considered when interpreting fetal growth rates. Copyright © 2012 ISUOG. Published by John Wiley & Sons, Ltd.
Ultrasonographic and laboratory markers of metabolic and cardiovascular disease risk in obese women with polycystic ovary syndrome
Authors: Zueff L. F. N. , Martins W. P. , Vieira C. S. , Ferriani R. A. 
Published: September 2011

AbstractObjectiveTo evaluate whether the presence of polycystic ovary syndrome (PCOS) alters multiple ultrasonographic and laboratory markers of metabolic and cardiovascular disease risk in obese women without any other health condition that could interfere with combined oral contraceptive (COC) eligibility criteria.MethodsThis was a case–control study evaluating 90 obese women (body mass index (BMI) ≥ 30.0 kg/m2 and < 40 kg/m2) aged between 18 and 40 years without any other health condition that could interfere with COC eligibility criteria, of whom 45 had PCOS and 45 were age‐matched controls. BMI, waist and hip circumference, arterial blood pressure, fasting insulin and glucose, quantitative insulin sensitivity check index (QUICKI), high‐density lipoprotein cholesterol, low‐density lipoprotein cholesterol, total cholesterol, triglycerides, testosterone, sex hormone‐binding globulin, free androgen index (FAI), carotid stiffness index, intima media thickness, flow‐mediated dilatation (FMD) of the brachial artery and non‐alcoholic fatty liver disease (NAFLD) were assessed.ResultsIn women with PCOS, we observed a higher frequency of NAFLD (73.3 vs. 46.7%, P < 0.01) and higher FAI (10.4 vs. 6.8%, P < 0.01). We also observed a trend towards increased insulin levels (10.06 ± 6.66 vs. 7.45 ± 5.88 µIU/mL, P = 0.05), decreased QUICKI (0.36 ± 0.06 vs. 0.39 ± 0.07, P = 0.05) and decreased FMD (7.00 ± 3.87 vs. 8.41 ± 3.79%, P = 0.08). No other significant difference was observed.ConclusionsNAFLD is frequent in obese women without any other health condition that could interfere with COC eligibility criteria, especially in those with PCOS. This should be considered when choosing the best contraceptive option. Copyright © 2012 ISUOG. Published by John Wiley & Sons, Ltd.
The aqueduct of Sylvius: a sonographic landmark for neural tube defects in the first trimester
Authors: Finn M. , Sutton D. , Atkinson S. , Ransome K. , Sujenthiran P. , Ditcham V. , Wakefield P. , Meagher S. 
Published: September 2011

AbstractObjectivesTo describe a new first‐trimester sonographic landmark, posterior displacement of the midbrain and aqueduct of Sylvius, which may be useful in early screening for neural tube defects.MethodsThis was a prospective study of 457 normal fetuses at 11 + 0 to 13 + 6 weeks' gestation. We measured the distance from the posterior border of the aqueduct of Sylvius to the anterior border of the occiput (AOS‐to‐occiput distance) in the axial plane and created a reference range. In the nine fetuses with abnormal midbrain position identified in the first trimester and with neural tube defect subsequently confirmed, we analyzed ultrasound images to determine the position of the aqueduct of Sylvius.ResultsThe lower limit of normal AOS‐to‐occiput distance (mean minus 2 SD) ranged from 1.7 mm at a crown–rump length (CRL) of 45 mm to 3.7 mm at a CRL of 84 mm. In the nine cases with abnormal position of the midbrain and confirmed neural tube defect, juxtaposition of the midbrain to the occiput was the clue to diagnosis of the spinal abnormality. In all nine cases, the AOS‐to‐occiput distance was below the established normal range.ConclusionsExamination of the midbrain in an axial plane may prove a reliable marker for the first‐trimester diagnosis of neural tube defects. In contrast to recently reported subtle changes in the mid‐sagittal view of the posterior cranial fossa, axial imaging of the midbrain reveals striking displacement of this structure, with virtual juxtaposition to the occiput, in fetuses with confirmed open spina bifida. This anatomical distortion of the midbrain can be quantified by measurement of the AOS‐to‐occiput distance. Copyright © 2011 ISUOG. Published by John Wiley & Sons, Ltd.
Simulating climate change and its effects on the wind energy resource of Ireland
Authors: Nolan Paul , Lynch Peter , McGrath Ray , Semmler Tido , Wang Shiyu 
Published: September 2011

ABSTRACTWe consider the impact of climate change on the wind energy resource of Ireland using an ensemble of Regional Climate Model (RCM) simulations. The RCM dynamically downscales the coarse information provided by the Global Climate Models (GCMs) and provides high resolution information, on a subdomain covering Ireland. The RCM used in this work is the Rossby Center's RCM (RCA3).The RCA3 model is evaluated by performing simulations of the past Irish climate, driven by European Center for Medium‐Range Weather Forecasts ERA‐40 data, and by comparing the output to observations. Results confirm that the output of the RCA3 model exhibits reasonable and realistic features as documented in the historical wind data record. For the investigation of the influence of the future climate under different climate scenarios, the Max Plank Institute's GCM, European Center Hamburg Model, is used to drive the RCA3 model. Simulations are run for a control period 1961‐2000 and future period 2021‐2060. The future climate was simulated using the four Intergovernmental Panel on Climate Change emission scenarios A1B, A2, B1 and B2. The results for the downscaled simulations show a substantial overall increase in the energy content of the wind for the future winter months and a decrease during the summer months. The projected changes for summer and winter were found to be statistically significant over most of Ireland. However, the projected changes should be viewed with caution since the climate change signal is of similar magnitude to the variability of the evaluation and control simulations. Copyright © 2011 John Wiley & Sons, Ltd.
Models for networks: a cross‐disciplinary science
Authors: Vivar Juan C. , Banks David 
Published: September 2011

AbstractThis article is an incomplete review of the rapidly growing research on network models. It focuses chiefly upon contributions to network science that have been made by sociologists, physicists, and statisticians. It addresses several topics in the area of dynamic network modeling, which is perhaps the most challenging area of current active research. Several issues in dynamic network modeling are discussed in the context of two applications: baboon grooming networks and growth in the Wikipedia. WIREs Comp Stat 2012, 4:13–27. doi: 10.1002/wics.184This article is categorized under:

Data: Types and Structure > Graph and Network Data
Data: Types and Structure > Social Networks
Reaktionen des Alumopolysiloxans (Ph2SiO)8[AlO(OH)]4 mit 4,4′‐Bipyridin und Azobipyridinen
Authors: Veith Michael , Kolano David , Huch Volker , Sutter Jean Pascal 
Published: September 2011

AbstractThe molecular alumosiloxane (Ph2SiO)8(AlO(OH))4·4Et2O (1) reacts with 4,4′‐bipyridine and azobipyridines (4,4′‐azobipyridine and 3,3′‐azobipyridine) to form polymer adducts. The acidic hydroxygroups of 1 interfere with the pyridine‐nitrogen atoms to form O···H···N hydrogen bridges which are the source of one‐ and two‐dimensional networks. As reaction products we have characterized (Ph2SiO)8[AlO(OH)]4·2p‐(C5H4N)2 (2), (Ph2SiO)8[AlO(OH)]4·1.5p‐(C5H4N)2N2·C4H8O (3) and (Ph2SiO)8[AlO(OH)]4·2m‐(C5H4N)2N2 (4). In the crystal structure of 2, the supramolecular adduct forms a one‐dimensional connection. In 3 and 4 two‐dimensional connections are formed. The azobipyridine ligands in solution show cis‐trans‐isomerisation by application of light even in the supramolecular state (as base adducts of (Ph2SiO)8[AlO(OH)]4).
Contraceptive Method Choice Among Youth in the United States: The Importance of Relationship Context
Authors: Kusunoki Yasamin , Upchurch Dawn M. 
Published: September 2011

Abstract
We examine the relationship characteristics associated with contraceptive method choice within young people’s nonmarital sexual relationships, using data from retrospective relationship histories available in the third wave (2001–2002) of the National Longitudinal Study of Adolescent Health. Data-reduction techniques produce a detailed multidimensional characterization of relationship commitment for nonmarital sexual relationships. We then use multilevel analysis to estimate associations between two key relationship characteristics—relationship commitment and couple heterogamy—and the type of contraceptive method used at last sexual intercourse within each relationship. Results indicate that for a given individual, contraceptive method choice varies across relationships as a function of these characteristics, even after we account for important individual and family characteristics and prior relationship experiences.
Impact of histology on prognosis of patients with early‐stage cervical cancer treated with radical surgery
Authors: Rudtanasudjatum Korapin , Charoenkwan Kittipat , Khunamornpong Surapan , Siriaunkgul Sumalee 
Published: September 2011

AbstractObjectiveTo examine the effect of carcinoma cell type on tumor characteristics, tumor spread, tumor recurrence, and survival of patients with early‐stage cervical cancer who had radical hysterectomy and pelvic lymphadenectomy.MethodData from 499 patients with stage IA to IIA cervical carcinoma who received primary surgical treatment from 2003 to 2005 at Chiang Mai University were retrospectively reviewed with regard to 3 histologic types; squamous cell carcinoma (SCC), adenocarcinoma (AC), and adenosquamous carcinoma (AS).ResultsAmong the 499 patients, 71.1% had SCC, 23.4% had AC, and 5.4% had AS. There was no significant difference in stage, tumor size, tumor characteristics, or rate of loco‐regional spread. A higher proportion of women with SCC needed adjuvant radiation (P = 0.001). Five‐year recurrence‐free survival (RFS) and overall survival (OS) were comparable among the groups. Among patients with pelvic node metastasis, 5‐year RFS and OS were significantly lower in those with AC than in those with SCC (RFS, 66.1% versus 86.4%, P = 0.02; OS, 68.2% versus 88.2%, P = 0.05).ConclusionThere was no difference among SCC, AC, and AS in most tumor characteristics, spread, recurrence, and survival in patients with early‐stage cervical cancer. Among patients with pelvic lymph node metastasis, AC was associated with less favorable outcomes than SCC.
High-frequency observations of pH under Antarctic sea ice in the southern Ross Sea
Authors: Matson Paul G. , Martz Todd R. , Hofmann Gretchen E. 
Published: September 2011

AbstractAlthough predictions suggest that ocean acidification will significantly impact polar oceans within 20–30 years, there is limited information regarding present-day pH dynamics of the Southern Ocean. Here, we present novel high-frequency observations of pH collected during spring of 2010 using SeaFET pH sensors at three locations under fast sea ice in the southern Ross Sea. During these deployments in McMurdo Sound, baseline pH ranged between 8.019–8.045, with low to moderate overall variation (0.043–0.114 units) on the scale of hours to days. The variation was predominantly in the direction of increased pH relative to baseline observations. Estimates of aragonite saturation state (ΩAr) were > 1 with no observations of subsaturation. Time series records such as these are significant to the Antarctic science community; this information can be leveraged towards framing more environmentally relevant laboratory experiments aimed at assessing the vulnerability of Antarctic species to ocean acidification. In addition, increased spatial and temporal coverage of pH datasets may reveal ecologically significant patterns. Specifically, whether such variation in natural ocean pH dynamics may drive local adaptation to pH variation or provide refugia for populations of marine calcifiers in a future, acidifying ocean.
Fixed ground stations for multi-satellite geostationary missions
Authors: Pasian Marco , Cametti Marta , Bozzi Maurizio , Perregrini Luca , Rawson Steve 
Published: September 2011

Multi-satellite missions, such as the next generation of METEOSAT geostationary satellites, require a ground station able to support an arbitrary number of satellites that can fly wherever within a pre-determined sky region, called control box. The use of high frequencies, around 26 GHz, imposes on the ground station high antenna gains to compensate for the noise temperature collected at those frequencies to obtain the specified G/T. Regardless of the narrow beamwidths that emerged from the adoption of high antenna gains, it is also required to operate with fixed (i.e. without any kind of tracking) antennas. This paper shows how all these specifications drive a new type of ground station with respect to current solutions. The proposed architecture is based on a multi-reflector system able to provide a set of interleaved beams, which generates an almost uniform coverage of the control box. The architecture is analyzed and designed, optimizing all the main antenna parameters, and presenting the analytical results.
W-band beam-steerable MEMS-based reflectarray
Authors: Montori Simone , Chiuppesi Elisa , Farinelli Paola , Marcaccioli Luca , Gatti Roberto Vincenti , Sorrentino Roberto 
Published: September 2011

This paper presents recent advances on reconfigurable reflectarrays at the University of Perugia. In particular, the activities carried out in the framework of the FP7 project ARASCOM (“MEMS and Liquid Crystal based” Agile Reflectarray Antennas for Security and COMmunication). As for ARASCOM outcomes, the purpose of the project is the design of a very large reconfigurable reflectarray controlled with micro-electro-mechanical systems (MEMS) for mm-wave imaging system at 76.5 GHz. A system with sufficient resolution to detect concealed weapons impose challenging requirements on the antenna, which shall be made of hundreds of thousands elements. The problem has been addressed by exploiting some innovative solutions and architectures that will be described in this document. In particular, the dimensioning of the reflectarray, the proposed 1-bit geometry of elementary cell, and the innovative biasing control architecture are reported together with the MEMS design and fabrication and the experimental results of a demonstrating board that validated the adopted procedure.