bluuebunny/crossref_metadata_2025_split huggingface dataset:
The role of exact‐exchange in the theoretical description of organic‐metal interfaces
Authors: Sala Fabio Della , Fabiano Eduardo , Laricchia Savio , D'Agostino Stefania , Piacenza Manuel 
Published: March 2010

AbstractWe investigate the ability of different density functional methods to describe the electronic properties of isolated gold clusters, self‐assembled monolayers (SAM) of oligophenylthiols (including the depolarization effect), and the biphenylthiol/gold interface. To elucidate the role of the exchange interaction, we consider a hierarchy of functionals including conventional (e.g., within the gradient corrected approximation), hybrid, and effective exact‐exchange functionals, namely the Localized Hartree–Fock (LHF) method, which is free from the self‐interaction‐error (SIE).We find that conventional exchange‐correlation functionals cannot well describe the energy‐level alignment at the metal/organic interface and predict a negligible metal‐molecule charge‐transfer. In addition, an overestimation of dipole moments and polarization effects are obtained in oligophenylthiols, leading to a wrong description of the SAM depolarization effect. Both limitations are mostly overcome if exact‐exchange contributions are taken into account either using an hybrid functional or the LHF method. In particular, an accurate description of the metal/organic interface is only achieved using SIE free methods. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2010
Bias‐exchange metadynamics applied to the study of chemical reactivity
Authors: Bulo Rosa E. , Van Schoot Hans , Rohr Daniel , Michel Carine 
Published: March 2010

AbstractWe show how the combination of Bias Exchange metadynamics (BE) with Car‐Parrinello molecular dynamics (CPMD) can lead to vast improvements in the study of chemical reactions. Bias Exchange metadynamics is a recently introduced methodology that combines replica exchange techniques with the metadynamics approach. It allows fast parallel reconstruction of the free energy of a system in a virtually unlimited number of variables. The value of the method was previously demonstrated for the folding of a Triptophane cage miniprotein on the classical potential energy surface. As a test case for the DFT implementation, we investigated the competitive SN2 reaction of CH3Cl with Cl− and Br−. The results illustrate three important advantages of the method. (1) Fast and complete sampling of configuration space occurs in each replica. (2) A significant speed‐up can be observed in the convergence of the free energy profiles, compared with regular metadynamics. (3) The best conformational distributions are successfully transferred from one replica to the others. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2010
Elongation cutoff technique at Kohn–Sham level of theory
Authors: Korchowiec Jacek , de Silva Piotr , Makowski Marcin , Gu Feng Long , Aoki Yuriko 
Published: March 2010

AbstractThe elongation cutoff technique ELG/C belongs to fragmentation methods. It uses the concept of locality and takes into account the sparsity of Kohn–Sham (KS) matrix in regionally localized molecular orbital basis set. In this article, a linear‐scaling implementation of ELG/C method at Kohn–Sham (KS) level of theory is presented. Its efficiency and accuracy is discussed for model system. The ELG/C KS scheme is based on local exchange‐correlation space approximation. Such approximation improves efficiency of the method and does not introduce a significant error. The current analysis includes the overall CPU (central processing unit) time and its most time consuming steps. The obtained results indicate that the ELG/C is a very efficient and accurate computational scheme. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2010
Scale‐free graphs of increasing degree
Authors: Cooper Colin , Prałat Paweł 
Published: March 2010

AbstractWe study a scale‐free random graph process in which the number of edges added at each step increases. This differs from the standard model in which a fixed number,m, of edges are added at each step.Letf(t) be the number of edges added at stept. In the standard scale‐free model,f(t) =mconstant, whereas in this paper we considerf(t) = [tc],c> 0. Such a graph process, in which the number of edges grows non‐linearly with the number of vertices is said to have accelerating growth.We analyze both an undirected and a directed process. The power law of the degree sequence of these processes exhibits widely differing behavior.For the undirected process, the terminal vertex of each edge is chosen by preferential attachment based on vertex degree. Whenf(t) =mconstant, this is the standard scale‐free model, and the power law of the degree sequence is 3. Whenf(t) = [tc],c< 1, the degree sequence of the process exhibits a power law with parameterx= (3 −c)/(1 −c). Asc→ 0,x→ 3, which gives a value ofx= 3, as in standard scale‐free model. Thus no more slowly growing monotone functionf(t) alters the power law of this model away fromx= 3. Whenc= 1, so thatf(t) =t, the expected degree of all vertices ist, the vertex degree is concentrated, and the degree sequence does not have a power law.For the directed process, the terminal vertex is chosen proportional to in‐degree plus an additive constant, to allow the selection of vertices of in‐degree zero. For this process whenf(t) =mis constant, the power law of the degree sequence isx= 2 + 1/m. Whenf(t) = [tc],c> 0, the power law becomesx= 1 + 1/(1 +c), which naturally extends the power law to [1,2]. © 2011 Wiley Periodicals, Inc. Random Struct. Alg., 38, 396–421, 2011
Sheet AA2024‐T3: a new investigation of microstructure and composition
Authors: Hughes A. E. , MacRae C. , Wilson N. , Torpy A. , Muster T. H. , Glenn A. M. 
Published: March 2010

AbstractSheet AA2024‐T3 is probably one of the most studied aluminium alloys in the corrosion field, because, with copper as an alloying addition, it is one of the most corrosion‐prone aluminium alloys. This paper reports new findings on the composition and distribution of intermetallic (IM) particles in AA2024‐T3 through the examination of over 80 000 compositional domains in nearly 18 000 IM particles. This work was achieved by using an electron microprobe to map out 2 × 2 mm2 at a step size of 400 nm. This study revealed that the composition of individual particles can vary considerably from ‘accepted’ compositions. Domains within particles were extensive across the surface. Because such a large area was mapped, it was possible to subdivide this area and to look at the variation of particle statistics from region to region, providing some information on the statistical variation for small electrodes. Copyright © 2010 John Wiley & Sons, Ltd.
The influence of pre‐treatments of aluminium alloys on bonding of PET coatings
Authors: De Wit F. M. , Özkanat Ö. , Mol J. M. C. , Terryn H. , De Wit J. H. W. 
Published: March 2010

AbstractApplication of organic coatings on aluminium alloys is commonplace for corrosion protection. The adhesion of coatings is of great importance to the final protection properties. It is therefore necessary to understand on a molecular level the mechanisms with which a coating is able to bond. In this paper, we explore the possibilities of combining model molecules for a poly(ethylene terephthalate) (PET) type coating, di‐methyl terephthalate (DMT), with differently pre‐treated samples of AA1050 and AA5182 alloys. Bonding is studied by means of Fourier‐transform infrared (FTIR) spectroscopy. Because the type of bonding gives a direction for adhesion of a coated system, we also test (macroscopically) the adhesion of PET coatings with a novel technique: asymmetrical double cantilever beam (ADCB). In this method, a thin knife is used as a wedge on the interface of the alloy and the polymer. The displacement of the crack front as measured from the knife's contact point with the coating is used as an input parameter to obtain the adhesion energy for various systems. We show that there is a relationship between the character of bonding of DMT molecules and adhesion energies of PET on both alloys after pre‐treatments in alkali and acid and boiling in water. Copyright © 2010 John Wiley & Sons, Ltd.
Phagocytosis of Apoptotic Cells Modulates Mesenchymal Stem Cells Osteogenic Differentiation to Enhance IL-17 and RANKL Expression on CD4+ T Cells
Authors: Tso Gloria Hoi Wan , Law Helen Ka Wai , Tu Wenwei , Chan Godfrey Chi Fung , Lau Yu Lung 
Published: March 2010

Abstract
Osteogenic differentiation of mesenchymal stem cells (MSC) is important to homeostatic bone remodeling. Infiltration of mesenchymal progenitor cells to inflamed joints has been reported in collagen-induced arthritis murine model and in patients with rheumatoid arthritis (RA). Therapeutic application of MSC in RA has been suggested and under investigation. However, the underlying mechanisms on what triggers the migration of MSC from bone marrow (BM) to inflamed joints and how MSC acts in the joints remains elusive. As hemopoietic stem cells and MSC act reciprocally and excessive apoptotic cells (AC) are observed in the BM of patients with RA, we hypothesize that AC may alter MSC osteogenic differentiation resulting in bone erosion in RA. In this study, we demonstrated for the first time that MSC were able to phagocytose AC and this phagocytosis enhanced MSC osteogenic differentiation. AC-treated MSC under osteogenic differentiation expressed CXC-chemokine receptor (CXCR)-4 and CXCR5, which might enable them to migrate toward the inflamed joints. In addition, AC-treated MSC secreted interleukin (IL)-8, monocyte chemoattractant protein-1, and RANTES, which might induce chemotaxis of CD4+ T cells to the inflamed joints. Interestingly, by coculturing AC-treated MSC under osteogenic differentiation with CD4+ T cells, T helper (Th) 17 cells development was significantly enhanced and these Th17 cells promoted osteoclasts formation and bone resorption. Furthermore, the induction of Th17 cells was dependent on increased IL-6 production from major histocompatibility complex class II-expressing AC-treated MSC under osteogenic differentiation. This data provide a novel insight on the role of AC in modulating MSC osteogenic differentiation and function in inflammatory bone diseases.
A testing strategy for abstract classes
Authors: Clarke Peter J. , Power James F. , Babich Djuradj , King Tariq M. 
Published: March 2010

SUMMARYOne of the characteristics of the increasingly widespread use of object‐oriented libraries and the resulting intensive use of inheritance is the proliferation of dependencies on abstract classes. Since abstract classes cannot be instantiated, they cannot be tested in isolation using standard execution‐based testing strategies. A standard approach to testing abstract classes is to instantiate a concrete descendant class and test the features that are inherited. This paper presents a structured approach that supports the testing of features in abstract classes, paying particular attention to ensuring that the features tested are those defined in the abstract class. Two empirical studies are performed on a suite of large Java programs and the results presented. The first study analyses the role of abstract classes from a testing perspective. The second study investigates the impact of the testing strategy on the programs in this suite to demonstrate its feasibility and to comment on the pragmatics of its use. Copyright © 2010 John Wiley & Sons, Ltd.
Research summary on long‐span connected tall building structure with viscous dampers
Authors: Chen Xue‐Wei , Han Xiao‐Lei 
Published: March 2010

AbstractThe HUBα‐Sightseeing Gate in Guangzhou, which is a connected tall building structure, is composed of two main frame–shear wall towers, which are 86·5 m high, and two steel galleries at top and bottom, respectively. The top gallery is a 120 m long‐span steel truss. Vicious dampers are set in the two main towers and the top gallery. It is an ultra‐limit structure with complicated structural shape and hybrid structure system. Design idea of performance‐based seismic design is presented in this paper. Seismic performance of the structure under different levels of ground motion is analysed and verified by different methods, such as elastic analysis under frequent earthquake, unyielding and elastic check of structure element under medium earthquake and inelastic dynamic time history analysis under rare earthquake. Taking the result of shaking table test as a reference, reasonable enhanced measures of seismic design are suggested. Meanwhile, wind‐induced vibration time history analysis under different directions based on wind tunnel test is applied in this paper, and comfortableness problem can be well resolved. The control effects of vicious dampers on internal force, deformation, acceleration and energy dissipation of the structure are also studied. By means of the analysis methods mentioned above, and other analyses such as whole structure stability, temperature effect, floor vibration and so on, relevant measures of ultra‐limit structure design are suggested, and the performance objective of the structure can be well realized. Copyright © 2010 John Wiley & Sons, Ltd.
Modeling impacts and adaptation in global IAMs
Authors: Füssel Hans‐Martin 
Published: March 2010

AbstractIntegrated assessment models (IAMs) of climate change combine dynamic descriptions of the energy‐economy system, the climate system, and climate impacts to support the formulation of global, and possibly regional, climate policy. Originally they have been designed to inform mitigation policy but some of them are now applied in the context of adaptation policy as well. This article reviews the modeling of climate impacts and adaptation in global IAMs, including both models with an economic focus and models with a science focus. Key advances in the representation of climate impacts in IAMs during the last decade include improved consideration of differences in impacts across regions, the development of nonmonetary reduced‐form climate impact models, and coupling of global IAMs with regional and sectoral impact models to assess climate change together with other sustainability issues. Further advances include a stronger focus on probabilistic analysis and attempt at considering large‐scale climate instabilities. Adaptation has received only limited attention in global IAMs so far, mostly due to the mismatch in spatial scales at which mitigation and adaptation decisions are generally made. Some recent IAMs attempt to identify optimal levels of adaptation in climate‐sensitive sectors or do include adaptation to climate change explicitly as a decision variable. The main reason for the consideration of adaptation in global welfare‐maximizing IAMs is to assess the sensitivity of mitigation targets to different assumptions about the magnitude and effectiveness of adaptation. IAMs with geographically explicit impact models may also provide information that is useful for adaptation planning. Copyright © 2010 John Wiley & Sons, Ltd.This article is categorized under:Integrated Assessment of Climate Change > Integrated Assessment Modeling
Mitotic catastrophe induced by overexpression of budding yeast Rad2p
Authors: Kang Mi‐Sun , Yu Sung‐Lim , Lim Hyun‐Sook , Choi Bohwa , Park Chang‐Shin , Kang Ju‐Hee , Lee Sung‐Keun 
Published: March 2010

AbstractMitotic catastrophe provokes endopolyploidy, giant cell formation and, eventually, delayed cell death. Mitotic catastrophe is induced by defective cell cycle checkpoints and by some anticancer drugs, ionizing radiation and microtubule‐destabilizing agents. RAD2 is a yeast homologue of XPG, which is a human endonuclease involved in nucleotide excision repair. Here we show that Rad2p overexpression alone, in the absence of extrinsic DNA damage, causes cell growth arrest and mitotic catastrophe. Interestingly, Rad2p‐induced cell growth arrest is not caused by the catalytic activity of Rad2p but rather by its C‐terminal region. Cells growth‐arrested by Rad2p induction do not show apoptotic phenotypes and deletion of YCA1, a yeast caspase homologue, does not affect cell growth arrest by Rad2p induction. However, Rad2p‐induced cell growth arrest is released by rad9 deletion but is not affected by downstream DNA damage checkpoint genes. These observations suggest that RAD2 has a function in coordinating cell cycle regulation and damaged DNA repair. Copyright © 2010 John Wiley & Sons, Ltd.
Superpredation patterns in four large European raptors
Authors: Lourenço Rui , Santos Sara Maria , Rabaça João Eduardo , Penteriani Vincenzo 
Published: March 2010

AbstractPredatory interactions among top predators, like superpredation or intraguild predation (IGP), can influence community structure. Diurnal raptors occupy high trophic levels in terrestrial food webs, and thus can regulate the presence of mesopredators. We studied superpredation (the killing and eating of another predator) in four large European raptors. We gathered 121 dietary studies, totalling 161,456 prey for the Goshawk Accipiter gentilis L., Golden Eagle Aquila chrysaetos L., Bonelli's Eagle Aquila fasciata Vieillot, and Eagle Owl Bubo bubo L. Results showed that superpredation: (1) is a widespread interaction in large raptors, but it can vary according to the top predator species; (2) is not an important energetic resource for large raptors, but rather seems mostly related to diet diversification when the main prey decreases; (3) is spatially clustered reflecting habitat heterogeneity, but shows no temporal or large‐scale spatial trends; and (4) it is associated with lower breeding success of the top predator species. These findings support the food stress hypothesis as the main driving force behind increases in superpredation and IGP in raptors, with the decrease in breeding performance as a side effect. Superpredation by large raptors deserves future research to understand its effects on mesopredators, because on one hand it might contribute to promote biodiversity, while on the other hand, it can sometimes represent an additional risk for small populations of endangered mesopredators.
Treatment of a cochlear implant biofilm infection: a potential role for alternative antimicrobial agents
Authors: Brady A J , Farnan T B , Toner J G , Gilpin D F , Tunney M M 
Published: March 2010

AbstractObjective:This study aimed to investigate antimicrobial treatment of an infected cochlear implant, undertaken in an attempt to salvage the infected device.Methods:We used the broth microdilution method to assess the susceptibility of meticillin-sensitive Staphylococcus aureus isolate, cultured from an infected cochlear implant, to common antimicrobial agents as well as to novel agents such as tea tree oil. To better simulate in vivo conditions, where bacteria grow as microcolonies encased in glycocalyx, the bactericidal activity of selected antimicrobial agents against the isolate growing in biofilm were also compared.Results:When grown planktonically, the S aureus isolate was susceptible to 17 of the 18 antimicrobials tested. However, when grown in biofilm, it was resistant to all conventional antimicrobials. In contrast, 5 per cent tea tree oil completely eradicated the biofilm following exposure for 1 hour.Conclusion:Treatment of infected cochlear implants with novel agents such as tea tree oil could significantly improve salvage outcome.
Melioidosis and the vacuum-assisted closure device: a rare cause of a discharging neck wound, and a new approach to management
Authors: Garas G , Ifeacho S , Millard R , Tolley N 
Published: March 2010

AbstractObjective:We report a case of melioidosis presenting as a discharging neck abscess, and we describe the use of a vacuum-assisted closure device in its management.Method:We report the case of a 44-year-old, Afro-Caribbean woman with melioidosis. We also present the results of a literature search using the search terms ‘melioidosis’, ‘Burkholderia pseudomallei’ and ‘vacuum-assisted closure device’.Results:Microbiological analysis identified the causative organism as being the bacteriumBurkholderia pseudomallei, and its antimicrobial sensitivities to imipenem and ciprofloxacin. A vacuum-assisted closure device was used to manage the patient's melioidosis of the neck; we believe this is the first report of such treatment.Conclusions:Melioidosis is rare in the UK and western world; however, exposure can occur during travel to endemic areas. We therefore draw attention to this infection as part of the differential diagnosis of a neck abscess. We propose the use of vacuum-assisted closure devices as useful adjuncts to the management of discharging neck wounds.
Neural correlates of visuospatial working memory in the ‘at-risk mental state’
Authors: Broome M. R. , Fusar-Poli P. , Matthiasson P. , Woolley J. B. , Valmaggia L. , Johns L. C. , Tabraham P. , Bramon E. , Williams S. C. R. , Brammer M. J. , Chitnis X. , Zelaya F. , McGuire P. K. 
Published: March 2010

BackgroundImpaired spatial working memory (SWM) is a robust feature of schizophrenia and has been linked to the risk of developing psychosis in people with an at-risk mental state (ARMS). We used functional magnetic resonance imaging (fMRI) to examine the neural substrate of SWM in the ARMS and in patients who had just developed schizophrenia.MethodfMRI was used to study 17 patients with an ARMS, 10 patients with a first episode of psychosis and 15 age-matched healthy comparison subjects. The blood oxygen level-dependent (BOLD) response was measured while subjects performed an object–location paired-associate memory task, with experimental manipulation of mnemonic load.ResultsIn all groups, increasing mnemonic load was associated with activation in the medial frontal and medial posterior parietal cortex. Significant between-group differences in activation were evident in a cluster spanning the medial frontal cortex and right precuneus, with the ARMS groups showing less activation than controls but greater activation than first-episode psychosis (FEP) patients. These group differences were more evident at the most demanding levels of the task than at the easy level. In all groups, task performance improved with repetition of the conditions. However, there was a significant group difference in the response of the right precuneus across repeated trials, with an attenuation of activation in controls but increased activation in FEP and little change in the ARMS.ConclusionsAbnormal neural activity in the medial frontal cortex and posterior parietal cortex during an SWM task may be a neural correlate of increased vulnerability to psychosis.
Accounting for carbon in avoided degradation and reforestation programmes in Mediterranean forests
Authors: CAPARRÓS ALEJANDRO , OVANDO PAOLA , OVIEDO JOSÉ L. , CAMPOS PABLO 
Published: March 2010

ABSTRACTAfter reviewing the Kyoto Protocol rules for carbon sequestration accounting and the different carbon accounting methods proposed in the literature for forest management, for reforestation and, more recently, for avoided deforestation or degradation, we discuss possible carbon accounting rules for a post-Kyoto world. We then apply the results of this discussion to micro-applications in an Annex I country (Spain) and in a non-Annex I country (Tunisia), comparing avoided degradation with reforestation alternatives. In both areas we focus on Mediterranean forest, one of the world's hotspots of biodiversity. We calculate CO2break-even prices, including in the analysis not only commercial values, but also, where these are relevant, existing subsidies. We also investigate social preferences for avoided degradation and reforestation using stated preference methods. Our results support the convenience of a change in focus for European Union subsidies from reforestation to avoided degradation.