bluuebunny/crossref_metadata_2025_split huggingface dataset:
Solvent Effects on Coordination Chemistry – Stepwise Synthesis and Structural Properties of Monometallic Palladium(II) Complexes and Bimetallic Palladium(II)/Platinum(II) Complexes
Authors: Noh Tae Hwan , Lee Young‐A , Jung Ok‐Sang 
Published: November 2009

AbstractStepwise syntheses of monometallic palladium(II) and bimetallic palladium(II)/platinum(II) complexes were carried out in order to measure the metallophilicity of potential tetradentate bis(alkylthio)ylidenemalonato ligands. The reaction of [Pd](SO4) ([Pd] = (Me4en)Pd; Me4en = N,N,N′,N′‐tetramethylethylenediamine) with Ba[L] {L: bis(methylthio)methylenepropanedioato (1); bis(ethylthio)methylenepropanedioato (2); 1,3‐dithiapan‐2‐ylidene‐malonato (3)} produced [[Pd]‐O,O′‐L]. Successive reactions of [[Pd]‐O,O′‐L] with {M}(NO3)2 ({M} = (en)M; en = ethylenediamine; M = PdII, PtII), followed by anion exchange with PF6–, yielded banana‐shaped bimetallic complexes [[Pd]‐O,O′‐L‐S,S′‐{M}](PF6)2. In case of [[Pd]‐O,O′‐1], the bis(alkylthio)methylene group of 1 was bent strikingly from the palladium square plane (dihedral angle = 78.26°), in contrast to the cases of [[Pd]‐O,O′‐3] (120.84°) and [[Pd]‐O,O′‐L‐S,S′‐{M}](PF6)2 (101.75–103.54°). [[Pd]‐O,O′‐L] (L = 1, 2) in Me2SO existed as a mixture of [[Pd]‐O,O′‐L] and [(Me4en‐N)(Me2SO‐S)‐Pd‐O,O′‐L] in a mol ratio of 1:1. For the labile species, a linkage isomeric equilibrium between [[Pd]‐O,O′‐L] and [[Pd]‐O,S‐L] in D2O was observed. [[Pd]‐O,O′‐3] and [[Pd]‐O,O′‐L‐S,S′‐{M}](PF6)2, however, were found to be inert in Me2SO or D2O. Such notably different solution behavior possibly can be explained by the steric hindrance occurring via the dihedral angles between the palladium square plane and the ylidene moiety. Variable‐temperature 1H NMR spectra of the banana‐shaped bimetallic complexes [[Pd]‐O,O′‐L‐S,S′‐{M}](PF6)2 in CD3CN solution revealed that the amine proton resonances are sensitive to the fluxional motion of the remote bis(alkylthio)ylidene groups, suggesting the occurrence of interconversion between the two “bent‐up” and “bent‐down” forms.
Selective Recognition of β‐Mannosides by Synthetic Tripodal Receptors: A 3D View of the Recognition Mode by NMR
Authors: Ardá Ana , Venturi Chiara , Nativi Cristina , Francesconi Oscar , Cañada F. Javier , Jiménez‐Barbero Jesús , Roelens Stefano 
Published: November 2009

AbstractUnravelling the structural features of carbohydrate recognition by receptors is a topic of major interest. In recent years, several synthetic receptors capable of binding different sugars with moderate to good affinities and selectivities have been developed. Here we report on the analysis of the three‐dimensional structures of the complexes of two recently derived synthetic tripodal receptors with octyl β‐D‐mannopyranoside, a monosaccharidic glycoside selectively recognized in a polar solvent, by a combination of NMR methods and assisting molecular mechanics calculations. The variations in the chemical shifts upon complexation and the observed intermolecular NOEs were employed to validate the molecular‐mechanics‐derived structures. The structures of the obtained complexes explain the observed mannose selectivity in chemical terms, suggesting that a combination of van der Waals, CH–π and hydrogen‐bonding forces are involved in the formation of the complexes, together with stabilizing conformational effects of the substituents.
Redox Tolerant SOFC Anodes with High Electrochemical Performance
Authors: Ouweltjes J. P. , van Tuel M. , Sillessen M. , Rietveld G. 
Published: November 2009

AbstractSOFC anodes that contain substantial amounts of nickel, easily lose mechanical integrity due to redox cycling. One of the solutions to that, is to replace nickel with compounds that exhibit low volume changes between oxidising and reducing conditions. This paper gives the results obtained on anode assemblies with functional layer consisting of gadolinia doped ceria mixed with highly dispersed nickel and anode contact layer consisting of Ni and the perovskite La0.9Mn0.8Ni0.2O3 – δ. The results indicate that electrical conduction of this perovskite under SOFC anode conditions allows for anode assemblies with reduced nickel content, which results in increased redox resistance while high electrochemical performance is maintained. The redox tolerance that was investigated at 850 °C on electrolyte supported cells, is highest for anode functional layer consisting of 80 wt.‐% Gd0.1Ce0.9O1.95 20 wt.‐% highly dispersed nickel combined with anode contact layer consisting of 70 wt.‐% nickel and 30 wt.‐% La0.9Mn0.8Ni0.2O3 – δ, with a degradation of the current density at 0.7 V of 10% after 50 redox cycles, and 23% after 100 redox cycles. The driving force for the observed degradation is nickel agglomeration that occurs even when the nickel content is below the nickel percolation threshold.
Global challenges to replicating HR: The role of people, processes, and systems
Authors: Morris Shad S. , Wright Patrick M. , Trevor Jonathan , Stiles Philip , Stahl Günter K. , Snell Scott , Paauwe Jaap , Farndale Elaine 
Published: November 2009

AbstractGlobal firms often struggle to replicate practices among their culturally and geographically dispersed subsidiaries. Part of the reason for this is that certain practices, including human resource management (HRM) practices, are complex and context specific. In this study, we develop a framework to help identify how firms might overcome challenges of practice replication through alignment of information systems, application processes, and people. We find that managerial alignment of formal processes and systems, along with informal alignment of people (shared objectives), improve the capability of a multinational corporation (MNC) to replicate human resource practices across subsidiaries. We also discuss managerial implications. © 2009 Wiley Periodicals, Inc.
Interannual variability of circulation–rainfall relationship in Taiwan during the Mei‐yu season
Authors: Chen Jau‐Ming , Chu Jung‐Lien , Shih Ching‐Feng , Tung Yea‐Ching 
Published: November 2009

AbstractThis study aims to investigate interannual variability of seasonal rainfall in Taiwan during the Mei‐yu season (May–June). Its relationship with the low‐level circulation anomaly and associated large‐scale regulatory processes are also examined. It is found that the circulation–rainfall relationship is largely determined by the spatial distribution between Taiwan and the circulation anomaly off the southeastern coastlines of East Asia. For seasons when Taiwan lies under and near the anomalous circulation centre, strong downward (upward) motion and anomalous easterly (southwesterly) moisture flux assocaited with an anomalous high (low) provide large‐scale environments favourable to decreased (increased) Mei‐yu rainfall in Taiwan, resulting in a negative correlation in the circulation–rainfall relationship (anomalous high vs anomalous dry and anomalous low vs anomalous wet). For seasons when Taiwan is located over the northern boundary of the circulation anomaly, anomalous southwesterly (northeasterly) moisture flux induced by an anomalous high (low) enhances (suppresses) moisture supplies from the South China Sea into Taiwan to set up large‐scale conditions suitable for increased (decreased) Mei‐yu rainfall. A positive correlation in the circulation–rainfall relationship (anomalous high vs anomalous wet and anomalous low vs anomalous dry) thus occurs.The Pacific subtropical high (PSH) and monsoon trough (MT) tend to have a coherent spatial (eastward or westward) displacement in each rainfall variability type. The appearance of a low‐level anomalous high (low) in the Taiwan region corresponds to a PSH expansion (retreat) and a MT retreat (expansion) towards the west (east). A strong (moderate) displacement in the PSH and MT is accompanied by a low‐level circulation anomaly centering near (south of) Taiwan and a negative‐correlation (positive‐correlation) variability type. Analyses also suggest that large‐scale processes at low latitudes play a more important role than midlatitudinal transient activity in regulating interannual variability of Mei‐yu rainfall over subtropical Taiwan. Copyright © 2009 Royal Meteorological Society
Two‐dimensional correlation Raman spectroscopy for characterizing protein structure and dynamics
Authors: Shashilov Victor A. , Lednev Igor K. 
Published: November 2009

AbstractSince the initial introduction of the basic concept almost twenty years ago, two‐dimensional correlation spectroscopy (2DCoS) has become a popular analytical tool applicable to a broad range of science problems. Vibrational spectroscopy remains the major area of 2DCoS applications where infrared spectroscopy is the most popular technique followed by Raman and Near Infrared spectroscopies. An increasing number of publications over the past few years have established Raman 2DCoS as a powerful problem solving technique in protein studies. In this review we provide a critical survey of recent protein studies using the 2DCoS Raman approach. We also analyze common misconceptions and potential pitfalls in the interpretation of 2D correlation data. Over the past decade, there have been a number of publications pointing to artifacts associated with visualization and interpretation of 2D correlation maps. We demonstrate here how some of the ‘artifacts’ of the 2DCoS approach in ‐ reality turn into the strength of the method. Copyright © 2009 John Wiley & Sons, Ltd.
Detection of biologically active diterpenoic acids by Raman Spectroscopy
Authors: Talian Ivan , Oriňák Andrej , Efremov Evtim V. , Ariese Freek , Kaniansky Dušan , Oriňáková Renáta , Hübner Jörg 
Published: November 2009

AbstractThree poorly detectable, biologically active diterpenoic acids, kaurenoic, abietic, and gibberellic acid, were studied by using different modes of Raman spectroscopy. Because of their structural similarities, in the absence of strongly polarizable groups, conventional Raman spectroscopy is not suitable for their unambiguous identification, especially not in solution. We attempted to increase the sensitivity by applying UV‐resonance Raman spectroscopy and surface‐enhanced Raman spectroscopy (SERS) techniques. The UV‐Raman spectra of the three compounds in ethanol/water 50:50 showed only very few enhanced Raman lines. SERS spectra with 514‐nm excitation with Ag colloids were also relatively weak. The best SERS spectra were obtained with 785‐nm excitation on a novel nanostructured substrate, ‘black silicon’ coated with a 400‐nm gold layer. The spectra showed clear differences, and these ‘fingerprints’ would be suitable for the unambiguous identification of these diterpenoic acids. Copyright © 2009 John Wiley & Sons, Ltd.
Our favorite materials: Silica hydride stationary phases
Authors: Pesek Joseph J. , Matyska Maria T. 
Published: November 2009

Abstract“Chance favors the prepared mind.”Louis Pasteur“Reality is merely an illusion, albeit a very persistent one. ”Albert EinsteinAs so succinctly stated by these two famous scientists, it is sometimes necessary to step outside the bounds of traditional thinking and look at ideas that many claim to be impossible based on preconceived notions rather than experimental data. This review is dedicated to those open‐minded scientists who are willing to evaluate new concepts objectively rather than dismiss new approaches with outdated theories.
A prospective study of sex differences in the lifetime risk of posttraumatic stress disorder among abused and neglected children grown up
Authors: Koenen Karestan C. , Widom Cathy Spatz 
Published: November 2009

AbstractIn the general population, women's lifetime risk of developing posttraumatic stress disorder (PTSD) is twice that of men's. However, evidence is contradictory as to whether this sex difference is present among child abuse/neglect victims. The authors examined sex differences in PTSD among a sample of 674 individuals with documented child abuse/neglect histories assessed for PTSD in adulthood. Across all types of abuse/neglect, women were more than twice as likely to develop PTSD as men. The sex difference was greatest among sexual abuse victims. Female victims' greater revictimization explained a substantial proportion (39%) of the sex differences in PTSD risk. Future research should identify mechanisms that make female victims particularly vulnerable to revictimization and the development of PTSD.
Application of Input Trajectory Optimisation of Ziegler‐Natta Catalysed Gas‐Phase Olefin Polymerisation Reactor Systems
Authors: Rawatlal Randhir 
Published: November 2009

AbstractSummary: In this work, an alternative formulation of the Population Balance Model (PBM) is proposed to simplify the mathematical structure of the reactor model. The method is based on the segregation approach applied to the recently developed unsteady state Residence Time Distribution (RTD). It is shown that the model can predict the performance of a reactor system under unsteady flow and composition conditions. Case studies involving time‐varying catalyst flowrates, reactor temperature and reactor pressure were simulated and found to predict reactor performance with reasonable accuracy. The model was used to propose a grade transition strategy that could reduce transition time by as much as two hours.
Influence of Silica Support Size on the Polymerisation of Ethylene Using a Supported Metallocene Catalyst
Authors: Tisse Virginie F. , Briquel Rémi M. , McKenna Timothy F.L. 
Published: November 2009

AbstractIn the current work, we will focus on the influence of support properties on the activity and molecular weights of polyethylene produced with a metallocene supported on silica treated with MAO. It is demonstrated that relatively small changes in the size of the silica particles have a profound effect on the activity of the growing particles, and that not all particles in a given batch of catalyst behave in the same manner.
Heterogeneous Copolymerization of Ethylene and α‐olefins Using Aluminohydride‐Zirconocene/SiO2/MAO by High‐Throughput Screening
Authors: Charles Rogelio , Estrada Alba Nidia , Lugo Luis , Revilla Javier , García Maricela , Pérez Odilia 
Published: November 2009

AbstractCopolymerizations of ethylene and α‐olefins (1‐hexene and 1‐octene) using a supported catalyst derived from the activation of a zirconocene aluminohydride complex with PMAO and MMAO are reported. The supported (nBu‐Cp2ZrH3AlH2)/SiO2/MAO system was evaluated by high‐throughput techniques, in order to find approaches to the optimal copolymerization conditions. The polymerization reactions were carried out in a parallel polymerization reactors system (PPR) by Symyx Technologies, Inc. The screening of the activity of the supported system and the molecular weight (MW) of the polymers and copolymers obtained in the PPR, allowed us to optimize copolymerization conditions, like hydrogen (H2) addition to control MW and molecular weight distribution (MWD), polymerization temperature, cocatalyst ratio, and solvent type. The copolymerization reactions were scaled‐up in order to validate the performance of the catalytic system at higher polymerization scales, according to the results obtained in the combinatorial phase. The scaled‐up copolymerizations of ethylene with 1‐hexene and 1‐octene, showed high activities and MW, and low comonomer incorporation (from 0.3 to 1.3 mol‐%, determined by 13C NMR). However, the crystallinity (Xc), thermal properties (Tc and Tm) and densities of the polyethylenes obtained with the supported (nBu‐Cp2ZrH3AlH2)/SiO2/MAO system, were significantly modified, approaching those of metallocene linear low‐density polyethylenes (mLLDPE).
Mechanics of land subsidence due to groundwater pumping
Authors: Budhu Muniram , Adiyaman Ibrahim Bahadir 
Published: November 2009

AbstractThis paper presents the formulation of the basic mechanics governing the changes in stress states from groundwater pumping and comparisons among predicted land subsidence from this mechanics with existing analyses and field data. Land subsidence is a growing, global problem caused by petroleum and groundwater withdrawal, mining operations, natural settlement, hydro‐compaction, settlement of collapsible soils, settlement of organic soils and sinkholes. This paper is concerned with the land subsidence due to groundwater level decline by groundwater pumping. It is shown that the stress state consists of asymmetric stresses that are best simulated by a Cosserat rather than a Cauchy continuum. Land subsidence from groundwater level decline consists of vertical compression (consolidation), shear displacement and macro‐rotation. The latter occurs when conditions are favorable (e.g. at a vertical interface) for the micro‐rotation imposed by asymmetric stresses to become macro‐rotation. When the length of the cone of depression is beyond √2 times the thickness of the aquifer, simple shear on vertical planes with rotation is the predominant deformation mode. Otherwise, simple shear on horizontal planes is present. The predicted subsidence using the mechanics developed in this paper compares well with data from satellite‐borne interferometric synthetic aperture radar. Copyright © 2009 John Wiley & Sons, Ltd.
Stature estimation in a central Patagonian prehispanic population: development of new models considering specific body proportions
Authors: Béguelin M. 
Published: November 2009

AbstractStature estimation of individuals from extinct human populations is a classic topic in anthropology. The estimations, using regression formulae generated from different reference samples, display different results. This fact is related to inter‐populational differences in body proportions, which is a phenotypic trait mainly correlated with climatic parameters. The aim of this paper is to address the problem of stature estimation of an archaeological skeletal sample from Patagonia – a region for which there are no specific models available – using different methods and considering differences in body proportions between reference and target populations. The sample used in this analysis is composed of 35 Late Holocene adults of both sexes recovered in central Patagonia (Argentina). The stature of each individual was first reconstructed using the anatomical method [Fully G. 1956. Une nouvelle me´thode de de´termination de la taille. Annales Medicine Legale 35: 266–273], which has no assumptions on body proportions. The results were compared with estimations based on 32 different regression formulae [Trotter M, Gleser G. 1958. A re‐evaluation of estimation of stature based on measurements taken during life and the long bones after death. American Journal of Physical Anthropology 16: 79–124. 10.1002/ajpa.1330160106] and three femur/stature ratios [Feldesman MR, Fountain RL. 1996. Race specificity and the femur/stature ratio. American Journal of Physical Anthropology 100: 207–224. 10.1002/(SICI)1096‐8644(199606)]. The average reconstructed stature was 160.8 cm for females (95% confidence band = 155.6–166.2 cm), and 170.5 cm for males (95% confidence band = 168.8–172.2 cm). Most of the comparisons of the regression formulae and femur/stature ratios showed significant differences, which are explained by differences in body proportions between the Patagonian sample and the ones chosen as reference. Finally, a set of new equations was developed using simple regression techniques. It is suggested that whenever possible, population‐specific formulae should be used in archaeological studies. In any other situation, the choice of a reference population should be made by taking into account its geographic (latitudinal) provenance. Copyright © 2009 John Wiley & Sons, Ltd.
Severe vertebral collapse in a juvenile from the graveyard (13th/14th–19th centuries) of the São Miguel church (Castelo Branco, Portugal): differential palaeopathological diagnosis
Authors: Matos V. , Marques C. , Lopes C. 
Published: November 2009

AbstractDiseases that culminate into vertebral collapse are of intricate diagnosis both in palaeopathology and modern clinical practice. When analysing human skeletal remains from the archaeological record this difficulty is amplified due to the absence of complementary medical diagnostic information. This is especially evident when the distinction between tuberculous and pyogenic spondylitis is intended. Taking into consideration this challenging task and based on the macroscopic and radiological study of the skeleton number 8, a specimen exhumed from the East necropolis (13th/14th to 19th centuries) of the São Miguel church, at the Portuguese city of Castelo Branco, the aims of the work here presented are to discuss the range of possible aetiological factors, especially infectious ones, ascribable to the striking pathological changes noticed on this 12‐year‐old individual. These included alterations on the axial skeleton, namely extensive vertebral destruction, presenting as a gibbus deformity, and correlated thoracic deformities. Consubstantiated on palaeopathological and clinical research, tuberculous spondylitis seems to be the most probable cause for the reported lesions. However, the scrutiny between this condition and other pyogenic spinal infections is of extreme complexity when analysing ancient human remains and deserves in‐depth future investigations. Within the framework of the Portuguese archaeological record, the specimen here presented is of major relevance since the pattern and severity of the spinal osseous changes observed were not previously reported. Further, if tuberculous spondylitis is assumed as the most probable diagnosis, the case here presented represents one of the earliest skeletal evidence of this condition in Portugal. Copyright © 2009 John Wiley & Sons, Ltd.
Integrated models of school‐based prevention: Logic and theory
Authors: Domitrovich Celene E. , Bradshaw Catherine P. , Greenberg Mark T. , Embry Dennis , Poduska Jeanne M. , Ialongo Nicholas S. 
Published: November 2009

AbstractSchool‐based prevention programs can positively impact a range of social, emotional, and behavioral outcomes. Yet the current climate of accountability pressures schools to restrict activities that are not perceived as part of the core curriculum. Building on models from public health and prevention science, we describe an integrated approach to school‐based prevention. These models leverage the most effective structural and content components of social–emotional and behavioral health prevention interventions. Integrated interventions are expected to have additive and synergistic effects that result in greater impacts on multiple student outcomes. Integrated programs are also expected to be more efficient to deliver, easier to implement with high quality and integrity, and more sustainable. We provide a detailed example of the process through which the PAX‐Good Behavior Game and the Promoting Alternative Thinking Strategies (PATHS) curriculum were integrated into the PATHS to PAX model. Implications for future research are proposed. © 2009 Wiley Periodicals, Inc.
Insights from the crystal structure of the sixth BRCT domain of topoisomerase IIβ binding protein 1
Authors: Leung Charles Chung Yun , Kellogg Elizabeth , Kuhnert Anja , Hänel Frank , Baker David , Glover J. N. Mark 
Published: November 2009

AbstractTopoisomerase IIβ binding protein 1 (TopBP1) is a major player in the DNA damage response and interacts with a number of protein partners via its eight BRCA1 carboxy‐terminal (BRCT) domains. In particular, the sixth BRCT domain of TopBP1 has been implicated in binding to the phosphorylated transcription factor, E2F1, and poly(ADP‐ribose) polymerase 1 (PARP‐1), where the latter interaction is responsible for the poly(ADP‐ribosyl)ation of TopBP1. To gain a better understanding of the nature of TopBP1 BRCT6 interactions, we solved the crystal structure of BRCT6 to 1.34 Å. The crystal structure reveals a degenerate phospho‐peptide binding pocket and lacks conserved hydrophobic residues involved in packing of tandem BRCT repeats, which, together with results from phospho‐peptide binding studies, strongly suggest that TopBP1 BRCT6 independently does not function as a phospho‐peptide binding domain. We further provide insight into poly(ADP‐ribose) binding and sites of potential modification by PARP‐1.