bluuebunny/crossref_metadata_2025_split huggingface dataset:
Molecular dynamics of phase transitions in clusters of alkali halides
Authors: Rodrigues Pedro C. R. , Silva Fernandes Fernando M. S. 
Published: October 2004

AbstractMolecular dynamics simulations of unconstrained alkali halide clusters with 8, 64, 216, 512, 1000, 1728, 2744, 4096, 5832, and 8000 ions have been carried out using the Born–Mayer–Huggins potential. All the clusters exhibit first‐order melting and freezing transitions. The melting temperature increases with the number of ions and approaches the melting temperature of the bulk. Clusters with a number of ions less than approximately 1000 present hysteresis cycles and practically do not have phase coexistence. Clusters with a number of ions over 1000 present phase coexistence during a significant part of the transition region and hysteresis is progressively eliminated as the clusters size increases. It is suggested that hysteresis is an intrinsic characteristic of small clusters. In the transition regions the calculations have been performed by fixing the total energy of the clusters. It is shown that such a technique provides a better way of analyzing the transition mechanism than the usual procedure of fixing the temperature by ad hoc rescaling the velocities or by using canonical molecular dynamics or Monte Carlo. A detailed analysis of the melting transition is presented. The effects of interfaces and impurities are discussed. A method based on the velocity autocorrelation functions is proposed, in order to determine the molar fraction of the ions present in the solid and liquid phases as well as to produce colored snapshots of the phases in coexistence. The overall agreement of the estimated melting points and enthalpies of melting with the experiment is fairly good. The estimated melting point and enthalpy of melting for KCl in particular are in excellent agreement with the experimental values. © 2001 John Wiley & Sons, Inc. Int J Quantum Chem 84: 169–180, 2001
Theoretical study of chiral discrimination in the hydrogen bonding complexes of the hydrazine dimer
Authors: Du Dongmei , Fu Aiping , Zhou Zhengyu 
Published: October 2004

AbstractIn this work, the discrimination of different chiral forms of the hydrazine dimer were investigated using Density Functional Theory (DFT) and second‐order Moller–Plesset Perturbation (MP2) theory at basis set levels from 6‐31g to 6‐31++g(d,p). Four chiral structures were studied. The optimized geometric parameters, interaction energies, and chirodiastatic energy for various isomers at different levels were estimated. Finally, the solvent effects on the geometries of the hydrazine dimers were also investigated using self‐consistent reaction‐field (SCRF) calculations at the B3LYP/6‐31++g(d,p) level. The results indicate that the polarity of the solvent has played an important role in the structures and relative stabilities of different isomers. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2005
Density functional theory and quantum similarity
Authors: Geerlings P. , Boon G. , Van Alsenoy C. , De Proft F. 
Published: October 2004

AbstractQuantum molecular similarity (QMS), for which the first measures were introduced by Carbó in the early 1980s, has been shown to be an important concept when comparing properties and reactivity of different, albeit mostly related, molecules. In this article we investigate how various subfields of Density Functional Theory (DFT) contribute in their own way to the evaluation and the understanding of QMS, reflecting the combined interest of our group in both domains in recent years. The contribution of computational DFT is easy to pinpoint, as DFT can now be used in the evaluation of electron densities of ever‐increasing quality. When establishing a link between the fundamental(s) of DFT and QMS the role of the shape function turns out to be predominant and an extension of Mezey's Holographic Electron Density Theorem for ρ(r) to the shape function σ(r) is presented. On this basis, similarity in shape is the fundamental issue to be looked at, both globally and locally. As an application, global and local similarity measures were evaluated using the Hirshfeld partitioning technique for the two enantiomers of CHFClBr, giving numerical evidence for the Holographic Electron Density Theorem. As an application of conceptual DFT, similarity indices constructed via DFT based local reactivity descriptors (e.g., local softness) are used to probe the “similarity of reactivity” of a series of peptide isosteres. The use of the autocorrelation function for condensed indices turns out to be a valuable technique to circumvent the orientation‐translation dependence of similarity indices. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2005
The characteristics of formative assessment in science education
Authors: Bell Beverley , Cowie Bronwen 
Published: October 2004

AbstractFormative assessment, in this article, is defined as “the process used by teachers and students to recognize and respond to student learning in order to enhance that learning, during the learning.” The findings of a two‐year research project in New Zealand indicate that formative assessment has the following characteristics: responsiveness, sources of evidence, a tacit process, using professional knowledge and experiences, an integral part of teaching and learning, formative assessment is done by both teachers and students, the purposes for formative assessment, the contextualized nature of the process, dilemmas, and student disclosure. © 2001 John Wiley & Sons, Inc. Sci Ed 85:536–553, 2001.
Repeated cocaine administration increases GABAB(1) subunit mRNA in rat brain
Authors: Yamaguchi Mika , Suzuki Toshihito , Abe Shuzo , Baba Atsuomi , Hori Takafumi , Okado Nobuo 
Published: October 2004

AbstractThe effects of a single and repeated administration of cocaine on GABAB receptor subunit mRNA was investigated in rat brain by in situ hybridization. Following a single administration of cocaine, no significant change was observed in any brain regions examined, neither 1 h nor 24 h after administration. During repeated administration of cocaine, behavioral sensitization with increased stereotyped behavior was observed. A significant increase in the level of GABAB(1) mRNA was observed in the nucleus accumbens (11.4%), CA1 field of the hippocampus (16.8%), and thalamus (16.5%) 1 day after repeated administrations of cocaine for 14 consecutive days. The level of mRNA returned to the basal level 1 week after the final injection of repeated cocaine treatment. The observed changes in the mRNA level after the repeated cocaine may imply changes of GABAB(1) subunit in molecular mechanisms which underlie development of behavioral sensitization. Synapse 43:175–180, 2002. © 2002 Wiley‐Liss, Inc.
Studies of the biogenic amine transporters. 10. Characterization of a novel cocaine binding site in brain membranes prepared from dopamine transporter knockout mice
Authors: Rothman Richard B. , Carroll F. Ivy , Morales Marisela , Rowley Daniel L. , Rice Kenner C. , Dersch Christina M. , Donovan David M. 
Published: October 2004

AbstractPrevious work suggested that the cocaine analog [125I]RTI‐55 labels a novel binding site in rat brain membranes, which is not associated with the dopamine (DA), serotonin (5‐HT), or norepinephrine (NE) transporters [Rothman et al. 1995 J Pharmacol Exp Ther 274:385–395]. Here, we tested whether this site is a product of the DA transporter (DAT) gene. We used a T‐antigen knock‐in at the DAT gene that results in an effective DAT knock‐out (KO) confirmed by Southern blot, DAT immunohistochemistry, and [125I]RTI‐55 ligand binding. Brain membranes were prepared from frozen whole brain minus caudate of wild‐type (WT) B6/Sv129, +/+ and −/− (KO) mice. KO mice were used at approximately 23 days of age. Binding surface analysis of [125I]RTI‐55 binding to membranes prepared from the brains of WT mice, with 100 nM citalopram to block binding to the 5‐HT transporter (SERT), revealed two binding sites: the DAT and a second site, replicating previous studies conducted with rat brains. In the absence of the DAT (−/− mice), binding surface analysis demonstrated that [125I]RTI‐55 labeled two sites: the NET and a second site called site “X.” Structure–activity studies of site “X” demonstrated that high‐affinity ligands for the DAT, NET, and SERT have low or negligible affinity for site “X.” The relatively high density of site “X” in brain membranes and the fact that the Ki values of cocaine and cocaethylene for site “X” are in the range achieved in the brain following cocaine administration suggests that site “X” could contribute to the pharmacological or toxicological effects of cocaine. Further progress in delineating the function of site “X” will depend on developing potent and selective agents for this site. Synapse 44:94–105, 2002. Published 2002 Wiley‐Liss, Inc.
Equitable science education in urban middle schools: Do reform efforts make a difference?*
Authors: Hewson Peter W. , Kahle Jane Butler , Scantlebury Kathryn , Davies Darleen 
Published: October 2004

AbstractA central commitment of current reforms in science education is that all students, regardless of culture, gender, race, and/ or socioeconomic status, are capable of understanding and doing science. The study “Bridging the Gap: Equity in Systemic Reform” assessed equity in systemic reform using a nested research design that drew on both qualitative and quantitative methodologies. As part of the study, case studies were conducted in two urban middle schools in large Ohio cities. The purpose of the case studies was to identify factors affecting equity in urban science education reform. Data were analyzed using Kahle's (1998) equity metric. That model allowed us to assess progress toward equity using a range of research‐based indicators grouped into three categories critical for equitable education: access to, retention in, and achievement in quality science education. In addition, a fourth category was defined for systemic indicators of equity. Analyses indicated that the culture and climate of the case study schools differentially affected their progress toward equitable reform in science education. © 2001 John Wiley & Sons, Inc. J Res Sci Teach 38: 1130–1144, 2001
Connecting school and community with science learning: Real world problems and school–community partnerships as contextual scaffolds*
Authors: Bouillion Lisa M. , Gomez Louis M. 
Published: October 2004

AbstractA challenge facing many schools, especially those in urban settings that serve culturally and linguistically diverse populations, is a disconnection between schools and students' home communities, which can have both cognitive and affective implications for students. In this article we explore a form of “connected science,” in which real‐world problems and school‐community partnerships are used as contextual scaffolds for bridging students' community‐based knowledge and school‐based knowledge, as a way to provide all students opportunities for meaningful and intellectually challenging science learning. The potential of these scaffolds for connected science is examined through a case study in which a team of fifth‐grade teachers used the student‐identified problem of pollution along a nearby river as an interdisciplinary anchor for teaching science, math, language arts, and civics. Our analysis makes visible how diverse forms of knowledge were able to support project activities, examines the consequences for student learning, and identifies the features of real‐world problems and school–community partnerships that created these bridging opportunities. © 2001 John Wiley & Sons, Inc. J Res Sci Teach 38: 878–898, 2001
Vitamins C and E improve rat embryonic antioxidant defense mechanism in diabetic culture medium
Authors: Zaken Varda , Kohen Ron , Ornoy Asher 
Published: October 2004

AbstractBackgroundDiabetes teratogenicity seems to be related to embryonic oxidative stress and the extent of the embryonic damage can apparently be reduced by antioxidants. We have studied the mechanism by which antioxidants, such as vitamins C and E, reduce diabetes‐induced embryonic damage. We therefore compared the antioxidant capacity of 10.5‐day‐old rat embryos and their yolk sacs cultured for 28h in diabetic culture medium with or without vitamins C and E.MethodsThe embryos were cultured in 90% rat serum to which 2mg/ml glucose, 2mg/ml beta hydroxy butyrate (BHOB) and 10μg/ml of acetoacetate were added. Rat embryos were also cultured in a diabetic medium with 25μg/ml of vitamin E and 50μg/ml of vitamin C. Control embryos were cultured in normal rat serum with or without vitamins C and E.ResultsDecreased activity of Cu/Zn superoxide dismutase (SOD) and of catalase (CAT) in the “diabetic” embryos and their yolk sacs, and reduced concentrations of low molecular weight antioxidant (LMWA) were found. Under these conditions we also found a decrease in vitamin C and vitamin E concentrations in the embryos, as measured by HPLC. In situ hybridization for SOD mRNA showed a marked reduction of SOD mRNA in the brain, spinal cord, heart and liver of embryos cultured in diabetic medium in comparison to controls. Following the addition of vitamins C and E to the diabetic culture medium, SOD and CAT activity, the concentrations of LMWA, the levels of vitamin C and E and the expression of SOD mRNA in the embryos and yolk sacs returned to normal.ConclusionsDiabetic metabolic factors seem to have a direct effect on embryonic SOD gene and perhaps genes of other antioxidant enzymes, reducing embryonic endogenous antioxidant defense mechanism. This in turn may cause a depletion of the LMWA, such as vitamins C and E. The addition of these vitamins normalizes the embryonic antioxidant defense mechanism, reducing the damage caused by the diabetic environment. Teratology 64:33–44, 2001. © 2001 Wiley‐Liss, Inc.
Think international manager, think male: Why are women not selected for international management assignments?
Authors: Harris Hilary 
Published: October 2004

AbstractStudies of women in international management originating primarily from North America consistently highlight
the lack of women in such positions. This trend continues despite the need for growing numbers of expatriates.
Explanations for this phenomenon have centered on women's personal characteristics, home/family
circumstances, organizational support, and host country nationals' attitudes. This study examines the status
of women in international management from a United Kingdom (UK) perspective. A key finding arising from
the study is the critical influence of selection systems for international assignments where the predominant use
of closed, informal selection processes for international assignments was seen to create unintended gender bias
in recruitment. © 2002 Wiley Periodicals, Inc.
Venezuela
Authors: Otero Isabella , Bastidas Rigoberto 
Published: October 2004

AbstractVenezuela is entering the year 2002 with a new political and economic context characterized by an almost
complete control of power by the elected President Hugo Chavez and a new national constitution approved in
December 15, 1999. This article gives a brief description of the Venezuelan political, economic, financial, legal,
and regulatory systems and it examines the extent to which the changes brought about by this new political context
affect foriegn investment and business practices in the country. © 2002 Wiley Periodicals, Inc.
Development of the recruitment value proposition for geocentric staffing
Authors: Gowan Mary A. 
Published: October 2004

AbstractOrganizations wanting to use a geocentric staffing strategy need to develop and communicate a value proposition that will attract the most qualified employees. This article provides a framework for understanding how culture affects the value proposition offered. The framework proposes that cultural differences will impact the perception of job and work characteristics, total rewards, and corporate image—the three main components of a recruitment value proposition. International experience is proposed as a moderator of the relationship between cultural differences and these components. Recommendations for organizations based on the framework and for future research are provided. © 2004 Wiley Periodicals, Inc.
Staffing architecture for expatriate assignments to support subsidiary cooperation
Authors: Novicevic Milorad M. , Harvey Michael 
Published: October 2004

AbstractThe purpose of this article is to develop a theory‐based explanation of expatriate staffing system (architecture) supporting subsidiary cooperation in multinational organizations. First, an overview of the factors driving the need for this system to provide a rationale for the use of role theory in the development of four specific expatriate role categories in different assignments is presented. Second, we examine how the associated issues of expatriate dependability and competence are related to this categorization. Third, we outline how the design of appropriate expatriate staffing architecture can help resolve specific conflicting issues in subsidiary cooperation. In conclusion, we discuss specific implications of the proposed framework. © 2004 Wiley Periodicals, Inc.
International knowledge transfers through expatriates
Authors: Riusala Kimmo , Suutari Vesa 
Published: October 2004

AbstractInternational knowledge transfer processes and related internal stickiness factors have recently been targets of increasing research interest. However, the role of expatriate managers in these international knowledge transfers is not well understood. The objectives of the present study were (1) to analyze what kind of knowledge is transferred within MNCs and what is the role of expatriates in these transfer processes and (2) develop a theoretical framework on internal stickiness factors faced by the expatriates involved in the knowledge transfer processes on the basis of the literature, and test it empirically. The findings indicate that the role of expatriate managers was very central in the transfer processes. Furthermore, support was received for the theoretical framework of internal stickiness factors. © 2004 Wiley Periodicals, Inc.
Structure–activity relationships for gene activation oestrogenicity: Evaluation of a diverse set of aromatic chemicals
Authors: Schultz T. Wayne , Sinks Glendon D. , Cronin Mark T. D. 
Published: October 2004

AbstractStructure–activity relationships for oestrogenicity were developed based on 120 aromatic chemicals evaluated in the Saccharomyces cerevisiae‐based Lac‐Z reporter assay. Relative gene activation was compared to 17β‐estradiol and varied over eight orders of magnitude. Analysis of the data compared to 17β‐estradiol identified three structural criteria that were related to xenoestrogen activity and potency: (1) the hydrogen‐bonding ability of the phenolic ring mimicking the A‐ring, (2) a hydrophobic centre similar in size and shape to the B‐ and C‐rings, and (3) a hydrogen‐bond donor mimicking the 17β‐hydroxyl moiety of the D‐ring, especially with an oxygen‐to‐oxygen distance similar to that between the 3‐ and 17β‐hydroxyl groups of 17β‐estradiol. Binding data were segregated into activity clusters including strong, moderate, weak, and detectable gene expression, and those compounds that were inactive. The hydrogen‐bonding ability of hydroxy group in the 3‐position on 17β‐estradiol was observed to be essential for gene activation. Compounds with a 4‐hydroxyl substituted benzene ring and a hydrophobic moiety of size and shape equivalent to the B‐ring of 17β‐estradiol were generally observed to be weakly active compounds. Moderately active compounds have a 4‐hydroxyl substituted benzene ring with a hydrophobic moiety equivalent in size and shape to the B‐ and C‐ring of 17β‐estradiol, or have a high hydrogen‐bond donor capacity owing to the presence of halogens on a nonphenolic ring. Strongly active compounds, similar to 4,4′‐diethylethylene bisphenol (DES), possess the same hydrophobic ring structure as described for moderately active compounds and an additional hydroxyl group with an oxygen‐to‐oxygen distance close to that exhibited by the 3‐ and 17‐hydroxyl groups of 17β‐estradiol. © 2002 by Wiley Periodicals, Inc. Environ Toxicol 17: 14–23, 2002
Factors affecting women's preference for type of prenatal screening test for chromosomal anomalies
Authors: Spencer K. , Aitken D. 
Published: October 2004

AbstractObjectiveTo ascertain, by means of a questionnaire, women's preferences for four different approaches to prenatal screening for Down syndrome.MethodsWomen attending antenatal clinics at six UK maternity units were asked to put in order of preference four different approaches to screening for Down syndrome all of which had the same false positive rate of 5%. The options were: (1) first‐trimester testing, 90% detection of Down syndrome with results available in 1 h at one‐stop clinics for the assessment of risk (OSCAR); (2) first‐trimester testing, 90% detection and results available within 2–3 days (combined screening); (3) first‐trimester testing plus second‐trimester testing, 93% detection and results available within 2–3 days of second test (integrated testing); (4) second‐trimester testing, 75% detection and results available within 2–3 days.ResultsOver 1100 women attending antenatal clinics at six maternity units across the UK returned the questionnaire. A total of 75% of women selected a first‐trimester test (option 1 or option 2) as their first choice with 68.2% expressing a preference for the OSCAR approach and a further 6.8% for combined screening. Twenty‐four percent of women opted for integrated testing as their first choice with only 1% expressing a preference for second‐trimester screening.ConclusionsA first‐trimester test is preferred by the majority of women over a test with marginally higher detection rate that delivers results later in pregnancy. Timing and rapid reporting of results appear to influence women's choice of test. Copyright © 2004 ISUOG. Published by John Wiley & Sons, Ltd.
Sterilisation of intellectually disabled women
Authors: Servais L. , Leach R. , Jacques D. , Roussaux J.P. 
Published: October 2004

AbstractObjectiveTo point out the proportion of intellectually disabled women (IDW) who are sterilised, and the medical and social factors associated with an increased probability to be sterilised.Study designA population-based study among 97% of IDW aged 18–46, attending government-accredited institutions in the region of Brussels-Capital and the province of Walloon Brabant (Belgium).ResultsAmong the IDW included in this study, 22.2% are sterilised, which is superior to the 7% in the general Belgian population. Factors associated with an increased probability to be sterilised are: living in an institution, having a higher intellectual quotient (IQ), being enrolled in an institution where sexual intercourse is authorised and attending an institution where contraception is required. The last three factors are significant only among women living in institutions and the last two, only in women with severe disability. Among IDW using contraception, no factor was associated with a greater probability to be sterilised.ConclusionThe prevalence of sterilisation among IDW is three times higher than that in the Belgian population and it is mainly correlated with factors related to the institution where these women live, especially the severely disabled.